CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190391_s0_p7 (2532609)

Formula C₃₈H₇₆N₂₂O₅

MW 921.16

InChIKey DNGJOUVUKWGWJG-SDVAHZDZNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 141

Number_Heavy_Atoms 65

Number_Rings 1

Number_Bonds 141

Rotat_Bonds 40

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 27

HB_Donor 16

HB_Acceptor 5

OpenEye_HB_Donors 34

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 22

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -7.94

logP 5.0812

PSA 517.89

MR 253.166

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1066.67512

PM7_Total_Energy_ev -11215.47329

PM7_Electronic_Energy_ev -140862.53276

PM7_Dipole_Debye 20.95016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.513

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 1000.24

PM7_COSMO_Volue_cubic_ang 1175.88

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev -8.132

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.4122037629119526

OPENEYE_Name [amino-[[(4~{S})-4-[[amino(azaniumylidene)methyl]amino]-5-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]butyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoyl]butyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCNC(=[NH2])N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N

InChI 1/C38H70N22O5/c1-20(2)27(33(65)58-23(7-3-15-51-34(41)42)29(61)55-19-21-11-13-22(14-12-21)28(39)40)60-32(64)25(9-5-17-53-36(45)46)57-30(62)24(8-4-16-52-35(43)44)56-31(63)26(59-38(49)50)10-6-18-54-37(47)48/h11-14,20,23-27H,3-10,15-19H2,1-2H3,(H3,39,40)(H,55,61)(H,56,63)(H,57,62)(H,58,65)(H,60,64)(H4,41,42,51)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)(H4,49,50,59)/p+6/fC38H76N22O5/h51-60H,39-50H2/q+6

InChI_3D 1S/C38H76N22O5/c1-20(2)27(33(65)58-23(7-3-15-51-34(41)42)29(61)55-19-21-11-13-22(14-12-21)28(39)40)60-32(64)25(9-5-17-53-36(45)46)57-30(62)24(8-4-16-52-35(43)44)56-31(63)26(59-38(49)50)10-6-18-54-37(47)48/h11-14,20,23-27,51-54,59H,3-10,15-19,39-50H2,1-2H3,(H,55,61)(H,56,63)(H,57,62)(H,58,65)(H,60,64)/t23-,24-,25-,26-,27-/m0/s1

AuxInfo 1/1/N:18,19,21,22,23,24,25,26,27,28,3,4,1,2,29,30,31,32,20,38,6,5,33,34,35,36,37,7,8,9,11,10,12,13,14,15,16,17,39,45,40,46,41,47,42,48,43,49,44,50,56,57,58,59,51,54,53,52,60,55,61,62,64,63,65/E:(1,2)(11,12)(13,14)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+NNNNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;;;;;;s6;;;;;s21;s22;s23;s24;s21;s22;s23;s24;s8s25;s9s26;s10s27;s11s28;s12;s18s19s37;d7;d13;d14;d15;d16;d17;s7;s13;s14;s15;s16;s17;s8s20;s12s33;s9s35;s11s34;s10s37;s13s29;s14s30;s15s31;s16s32;s17s36;d8;d9;d10;d11;d12;s1;s2;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s39;s40;s41;s42;s43;s44;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-.866,4.5104,0;-3.0981,7.3764,0;-1.5981,7.2425,0;-5.5981,8.2424,0;-1.7321,5.7425,0;-5.1962,1.0104,0;-4.9641,11.8764,0;.9019,11.1085,0;-7.4641,3.7424,0;-7.4641,9.7424,0;.2679,6.7425,0;1.2679,5.7425,0;0,3.0104,0;-3.4641,3.0104,0;-4.0981,9.3764,0;-1.5981,10.2425,0;-6.5981,6.2424,0;-2.5981,3.5104,0;-4.0981,8.3764,0;-1.5981,9.2425,0;-6.5981,7.2424,0;-4.3301,2.5104,0;-4.0981,10.3764,0;-.5981,10.2425,0;-6.5981,5.2424,0;-1.7321,4.0104,0;-4.0981,7.3764,0;-1.5981,8.2425,0;-6.5981,8.2424,0;-.7321,5.7425,0;.2679,5.7425,0;-.866,-2.25,0;-4.3301,.5104,0;-5.8301,11.3764,0;.4019,11.9745,0;-8.3301,4.2424,0;-8.3301,9.2424,0;.866,-2.25,0;-6.0622,.5104,0;-4.9641,12.8764,0;1.9019,11.1085,0;-7.4641,2.7424,0;-7.4641,10.7424,0;0,4.0104,0;-2.2321,4.8764,0;-2.5981,8.2425,0;-5.0981,7.3764,0;-.7321,6.7425,0;-5.1962,2.0104,0;-4.0981,11.3764,0;.4019,10.2425,0;-6.5981,4.2424,0;-6.5981,9.2424,0;-.866,5.5104,0;-2.5981,6.5104,0;-2.4641,6.7425,0;-5.0981,9.1085,0;-2.2321,6.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2321,6.7425,0;.7679,6.7425,0;.2679,7.2425,0;1.2679,6.2425,0;1.2679,5.2425,0;1.7679,5.7425,0;-.5,3.0104,0;.5,3.0104,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-4.5981,9.3764,0;-3.5981,9.3764,0;-1.5981,10.7425,0;-2.0981,10.2425,0;-7.0981,6.2424,0;-6.0981,6.2424,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-4.5981,8.3764,0;-3.5981,8.3764,0;-1.0981,9.2425,0;-2.0981,9.2425,0;-6.0981,7.2424,0;-7.0981,7.2424,0;-4.0801,2.0774,0;-4.5801,2.9434,0;-4.5981,10.3764,0;-3.5981,10.3764,0;-.5981,10.7425,0;-.5981,9.7425,0;-7.0981,5.2424,0;-6.0981,5.2424,0;-1.4821,3.5774,0;-4.0981,6.8764,0;-1.0981,8.2425,0;-7.0981,8.2424,0;-.7321,5.2425,0;.2679,5.2425,0;-.866,-2.75,0;-3.8971,.7604,0;-6.2631,11.6264,0;-.0981,11.9745,0;-8.7631,3.9924,0;-8.3301,8.7424,0;1.299,-2,0;.866,-2.75,0;-6.0622,.0104,0;-6.4952,.7604,0;-5.3971,13.1264,0;-4.5311,13.1264,0;2.1519,11.5415,0;2.1519,10.6755,0;-7.0311,2.4924,0;-7.8971,2.4924,0;-7.8971,10.9924,0;-7.0311,10.9924,0;.433,4.2604,0;-2.7321,4.8764,0;-2.8481,8.6755,0;-5.3481,6.9434,0;-.299,6.9925,0;-5.6292,2.2604,0;-3.6651,11.6264,0;.6519,9.8094,0;-6.1651,3.9924,0;-6.1651,9.4924,0;-1.299,-2,0;-4.3301,.0104,0;-5.8301,10.8764,0;.6519,12.4075,0;-8.3301,4.7424,0;-8.7631,9.4924,0;

Duplicates CHEMBL5190391_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p7.sdf

Formula	C₃₈H₇₆N₂₂O₅
MW	921.16
InChIKey	DNGJOUVUKWGWJG-SDVAHZDZNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	141
Number_Heavy_Atoms	65
Number_Rings	1
Number_Bonds	141
Rotat_Bonds	40
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	27
HB_Donor	16
HB_Acceptor	5
OpenEye_HB_Donors	34
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	22
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-7.94
logP	5.0812
PSA	517.89
MR	253.166
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1066.67512
PM7_Total_Energy_ev	-11215.47329
PM7_Electronic_Energy_ev	-140862.53276
PM7_Dipole_Debye	20.95016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.513
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	1000.24
PM7_COSMO_Volue_cubic_ang	1175.88
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	-8.132
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.4122037629119526
OPENEYE_Name	[amino-[[(4~{S})-4-[[amino(azaniumylidene)methyl]amino]-5-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]butyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoyl]butyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCNC(=[NH2])N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI	1/C38H70N22O5/c1-20(2)27(33(65)58-23(7-3-15-51-34(41)42)29(61)55-19-21-11-13-22(14-12-21)28(39)40)60-32(64)25(9-5-17-53-36(45)46)57-30(62)24(8-4-16-52-35(43)44)56-31(63)26(59-38(49)50)10-6-18-54-37(47)48/h11-14,20,23-27H,3-10,15-19H2,1-2H3,(H3,39,40)(H,55,61)(H,56,63)(H,57,62)(H,58,65)(H,60,64)(H4,41,42,51)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)(H4,49,50,59)/p+6/fC38H76N22O5/h51-60H,39-50H2/q+6
InChI_3D	1S/C38H76N22O5/c1-20(2)27(33(65)58-23(7-3-15-51-34(41)42)29(61)55-19-21-11-13-22(14-12-21)28(39)40)60-32(64)25(9-5-17-53-36(45)46)57-30(62)24(8-4-16-52-35(43)44)56-31(63)26(59-38(49)50)10-6-18-54-37(47)48/h11-14,20,23-27,51-54,59H,3-10,15-19,39-50H2,1-2H3,(H,55,61)(H,56,63)(H,57,62)(H,58,65)(H,60,64)/t23-,24-,25-,26-,27-/m0/s1
AuxInfo	1/1/N:18,19,21,22,23,24,25,26,27,28,3,4,1,2,29,30,31,32,20,38,6,5,33,34,35,36,37,7,8,9,11,10,12,13,14,15,16,17,39,45,40,46,41,47,42,48,43,49,44,50,56,57,58,59,51,54,53,52,60,55,61,62,64,63,65/E:(1,2)(11,12)(13,14)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+NNNNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;;;;;;s6;;;;;s21;s22;s23;s24;s21;s22;s23;s24;s8s25;s9s26;s10s27;s11s28;s12;s18s19s37;d7;d13;d14;d15;d16;d17;s7;s13;s14;s15;s16;s17;s8s20;s12s33;s9s35;s11s34;s10s37;s13s29;s14s30;s15s31;s16s32;s17s36;d8;d9;d10;d11;d12;s1;s2;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s39;s40;s41;s42;s43;s44;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-.866,4.5104,0;-3.0981,7.3764,0;-1.5981,7.2425,0;-5.5981,8.2424,0;-1.7321,5.7425,0;-5.1962,1.0104,0;-4.9641,11.8764,0;.9019,11.1085,0;-7.4641,3.7424,0;-7.4641,9.7424,0;.2679,6.7425,0;1.2679,5.7425,0;0,3.0104,0;-3.4641,3.0104,0;-4.0981,9.3764,0;-1.5981,10.2425,0;-6.5981,6.2424,0;-2.5981,3.5104,0;-4.0981,8.3764,0;-1.5981,9.2425,0;-6.5981,7.2424,0;-4.3301,2.5104,0;-4.0981,10.3764,0;-.5981,10.2425,0;-6.5981,5.2424,0;-1.7321,4.0104,0;-4.0981,7.3764,0;-1.5981,8.2425,0;-6.5981,8.2424,0;-.7321,5.7425,0;.2679,5.7425,0;-.866,-2.25,0;-4.3301,.5104,0;-5.8301,11.3764,0;.4019,11.9745,0;-8.3301,4.2424,0;-8.3301,9.2424,0;.866,-2.25,0;-6.0622,.5104,0;-4.9641,12.8764,0;1.9019,11.1085,0;-7.4641,2.7424,0;-7.4641,10.7424,0;0,4.0104,0;-2.2321,4.8764,0;-2.5981,8.2425,0;-5.0981,7.3764,0;-.7321,6.7425,0;-5.1962,2.0104,0;-4.0981,11.3764,0;.4019,10.2425,0;-6.5981,4.2424,0;-6.5981,9.2424,0;-.866,5.5104,0;-2.5981,6.5104,0;-2.4641,6.7425,0;-5.0981,9.1085,0;-2.2321,6.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2321,6.7425,0;.7679,6.7425,0;.2679,7.2425,0;1.2679,6.2425,0;1.2679,5.2425,0;1.7679,5.7425,0;-.5,3.0104,0;.5,3.0104,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-4.5981,9.3764,0;-3.5981,9.3764,0;-1.5981,10.7425,0;-2.0981,10.2425,0;-7.0981,6.2424,0;-6.0981,6.2424,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-4.5981,8.3764,0;-3.5981,8.3764,0;-1.0981,9.2425,0;-2.0981,9.2425,0;-6.0981,7.2424,0;-7.0981,7.2424,0;-4.0801,2.0774,0;-4.5801,2.9434,0;-4.5981,10.3764,0;-3.5981,10.3764,0;-.5981,10.7425,0;-.5981,9.7425,0;-7.0981,5.2424,0;-6.0981,5.2424,0;-1.4821,3.5774,0;-4.0981,6.8764,0;-1.0981,8.2425,0;-7.0981,8.2424,0;-.7321,5.2425,0;.2679,5.2425,0;-.866,-2.75,0;-3.8971,.7604,0;-6.2631,11.6264,0;-.0981,11.9745,0;-8.7631,3.9924,0;-8.3301,8.7424,0;1.299,-2,0;.866,-2.75,0;-6.0622,.0104,0;-6.4952,.7604,0;-5.3971,13.1264,0;-4.5311,13.1264,0;2.1519,11.5415,0;2.1519,10.6755,0;-7.0311,2.4924,0;-7.8971,2.4924,0;-7.8971,10.9924,0;-7.0311,10.9924,0;.433,4.2604,0;-2.7321,4.8764,0;-2.8481,8.6755,0;-5.3481,6.9434,0;-.299,6.9925,0;-5.6292,2.2604,0;-3.6651,11.6264,0;.6519,9.8094,0;-6.1651,3.9924,0;-6.1651,9.4924,0;-1.299,-2,0;-4.3301,.0104,0;-5.8301,10.8764,0;.6519,12.4075,0;-8.3301,4.7424,0;-8.7631,9.4924,0;
Duplicates	CHEMBL5190391_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p7.sdf