CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190391_s0_p0 (2532608)

Formula C₃₈H₇₀N₂₂O₅

MW 915.12

InChIKey DNGJOUVUKWGWJG-HHZOIPEANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 65

Number_Rings 1

Number_Bonds 135

Rotat_Bonds 40

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 27

HB_Donor 16

HB_Acceptor 5

OpenEye_HB_Donors 28

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 22

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -7.94

logP 3.796

PSA 504.87

MR 247.39

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.51577

PM7_Total_Energy_ev -11184.96842

PM7_Electronic_Energy_ev -148807.12677

PM7_Dipole_Debye 8.87649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 866.26

PM7_COSMO_Volue_cubic_ang 1150.72

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.4556886579869803

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]-2-[[(2~{S})-2,5-diguanidinopentanoyl]amino]-5-guanidino-pentanamide

SMILES c1cc(ccc1C(=N)N)CNC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=N)N)CCCNC(=N)N)CCCNC(=N)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)/f/h39,41,43,45,47,49,51-60H,40,42,44,46,48,50H2

InChI_3D 1S/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)/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:(1,2)(11,12)(13,14)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;;;;;;s6;;;;;s21;s22;s23;s24;s21;s22;s23;s24;s8s25;s9s26;s10s27;s11s28;s12;s18s19s37;w7;w13;w14;w15;w16;w17;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;-3.366,10.3764,0;-4.2321,7.8764,0;-4.866,12.2424,0;-2.366,6.3764,0;3.634,4.6444,0;1.134,10.5104,0;-8.7321,8.0104,0;-8.6962,14.6085,0;-2.866,13.9745,0;-4.366,5.3764,0;-5.366,6.3764,0;0,3.0104,0;1.134,5.5104,0;-1.366,11.3764,0;-6.2321,8.8764,0;-6.0981,14.1085,0;.134,5.5104,0;-2.366,11.3764,0;-5.2321,8.8764,0;-5.2321,13.6085,0;2.134,5.5104,0;-.366,11.3764,0;-7.2321,8.8764,0;-6.9641,14.6085,0;-.866,5.5104,0;-3.366,11.3764,0;-4.2321,8.8764,0;-4.366,13.1085,0;-3.366,6.3764,0;-4.366,6.3764,0;-.866,-1.5,0;3.134,3.7784,0;2.134,10.5104,0;-8.2321,7.1444,0;-9.5622,15.1085,0;-2.366,13.1085,0;.866,-1.5,0;4.634,4.6444,0;.634,9.6444,0;-9.7321,8.0104,0;-8.6962,13.6085,0;-2.366,14.8405,0;0,4.0104,0;-1.866,5.5104,0;-4.2321,9.8764,0;-4.366,11.3764,0;-3.366,7.3764,0;3.134,5.5104,0;.634,11.3764,0;-8.2321,8.8764,0;-7.8301,15.1085,0;-3.866,13.9745,0;-1.7321,4.0104,0;-2.5,9.8764,0;-5.0981,7.3764,0;-5.866,12.2424,0;-1.866,7.2424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.866,5.3764,0;-4.866,5.3764,0;-4.366,4.8764,0;-5.366,5.8764,0;-5.366,6.8764,0;-5.866,6.3764,0;.5,3.0104,0;-.5,3.0104,0;1.134,6.0104,0;1.134,5.0104,0;-1.366,10.8764,0;-1.366,11.8764,0;-6.2321,8.3764,0;-6.2321,9.3764,0;-6.3481,13.6755,0;-5.8481,14.5415,0;.134,5.0104,0;.134,6.0104,0;-2.366,10.8764,0;-2.366,11.8764,0;-5.2321,9.3764,0;-5.2321,8.3764,0;-5.4821,13.1755,0;-4.9821,14.0415,0;2.134,5.0104,0;2.134,6.0104,0;-.366,10.8764,0;-.366,11.8764,0;-7.2321,8.3764,0;-7.2321,9.3764,0;-7.2141,14.1755,0;-6.7141,15.0415,0;-.866,6.0104,0;-3.366,11.8764,0;-3.7321,8.8764,0;-3.933,12.8585,0;-3.366,5.8764,0;-4.366,6.8764,0;-1.299,-1.25,0;2.634,3.7784,0;2.384,10.0774,0;-7.7321,7.1444,0;-9.9952,14.8585,0;-1.866,13.1085,0;1.299,-1.25,0;.866,-2,0;4.884,4.2114,0;4.884,5.0774,0;.884,9.2114,0;.134,9.6444,0;-9.9821,7.5774,0;-9.9821,8.4434,0;-9.1292,13.3585,0;-8.2631,13.3585,0;-1.866,14.8405,0;-2.616,15.2735,0;.433,4.2604,0;-2.116,5.0774,0;-4.6651,10.1264,0;-4.616,10.9434,0;-2.933,7.6264,0;3.384,5.9434,0;.884,11.8094,0;-8.4821,9.3094,0;-7.8301,15.6085,0;-4.116,14.4075,0;

Duplicates CHEMBL5190391_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p0.sdf

Formula	C₃₈H₇₀N₂₂O₅
MW	915.12
InChIKey	DNGJOUVUKWGWJG-HHZOIPEANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	65
Number_Rings	1
Number_Bonds	135
Rotat_Bonds	40
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	27
HB_Donor	16
HB_Acceptor	5
OpenEye_HB_Donors	28
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	22
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-7.94
logP	3.796
PSA	504.87
MR	247.39
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.51577
PM7_Total_Energy_ev	-11184.96842
PM7_Electronic_Energy_ev	-148807.12677
PM7_Dipole_Debye	8.87649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	866.26
PM7_COSMO_Volue_cubic_ang	1150.72
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.4556886579869803
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]-2-[[(2~{S})-2,5-diguanidinopentanoyl]amino]-5-guanidino-pentanamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=N)N)CCCNC(=N)N)CCCNC(=N)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)/f/h39,41,43,45,47,49,51-60H,40,42,44,46,48,50H2
InChI_3D	1S/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)/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:(1,2)(11,12)(13,14)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;;;;;;s6;;;;;s21;s22;s23;s24;s21;s22;s23;s24;s8s25;s9s26;s10s27;s11s28;s12;s18s19s37;w7;w13;w14;w15;w16;w17;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;-3.366,10.3764,0;-4.2321,7.8764,0;-4.866,12.2424,0;-2.366,6.3764,0;3.634,4.6444,0;1.134,10.5104,0;-8.7321,8.0104,0;-8.6962,14.6085,0;-2.866,13.9745,0;-4.366,5.3764,0;-5.366,6.3764,0;0,3.0104,0;1.134,5.5104,0;-1.366,11.3764,0;-6.2321,8.8764,0;-6.0981,14.1085,0;.134,5.5104,0;-2.366,11.3764,0;-5.2321,8.8764,0;-5.2321,13.6085,0;2.134,5.5104,0;-.366,11.3764,0;-7.2321,8.8764,0;-6.9641,14.6085,0;-.866,5.5104,0;-3.366,11.3764,0;-4.2321,8.8764,0;-4.366,13.1085,0;-3.366,6.3764,0;-4.366,6.3764,0;-.866,-1.5,0;3.134,3.7784,0;2.134,10.5104,0;-8.2321,7.1444,0;-9.5622,15.1085,0;-2.366,13.1085,0;.866,-1.5,0;4.634,4.6444,0;.634,9.6444,0;-9.7321,8.0104,0;-8.6962,13.6085,0;-2.366,14.8405,0;0,4.0104,0;-1.866,5.5104,0;-4.2321,9.8764,0;-4.366,11.3764,0;-3.366,7.3764,0;3.134,5.5104,0;.634,11.3764,0;-8.2321,8.8764,0;-7.8301,15.1085,0;-3.866,13.9745,0;-1.7321,4.0104,0;-2.5,9.8764,0;-5.0981,7.3764,0;-5.866,12.2424,0;-1.866,7.2424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.866,5.3764,0;-4.866,5.3764,0;-4.366,4.8764,0;-5.366,5.8764,0;-5.366,6.8764,0;-5.866,6.3764,0;.5,3.0104,0;-.5,3.0104,0;1.134,6.0104,0;1.134,5.0104,0;-1.366,10.8764,0;-1.366,11.8764,0;-6.2321,8.3764,0;-6.2321,9.3764,0;-6.3481,13.6755,0;-5.8481,14.5415,0;.134,5.0104,0;.134,6.0104,0;-2.366,10.8764,0;-2.366,11.8764,0;-5.2321,9.3764,0;-5.2321,8.3764,0;-5.4821,13.1755,0;-4.9821,14.0415,0;2.134,5.0104,0;2.134,6.0104,0;-.366,10.8764,0;-.366,11.8764,0;-7.2321,8.3764,0;-7.2321,9.3764,0;-7.2141,14.1755,0;-6.7141,15.0415,0;-.866,6.0104,0;-3.366,11.8764,0;-3.7321,8.8764,0;-3.933,12.8585,0;-3.366,5.8764,0;-4.366,6.8764,0;-1.299,-1.25,0;2.634,3.7784,0;2.384,10.0774,0;-7.7321,7.1444,0;-9.9952,14.8585,0;-1.866,13.1085,0;1.299,-1.25,0;.866,-2,0;4.884,4.2114,0;4.884,5.0774,0;.884,9.2114,0;.134,9.6444,0;-9.9821,7.5774,0;-9.9821,8.4434,0;-9.1292,13.3585,0;-8.2631,13.3585,0;-1.866,14.8405,0;-2.616,15.2735,0;.433,4.2604,0;-2.116,5.0774,0;-4.6651,10.1264,0;-4.616,10.9434,0;-2.933,7.6264,0;3.384,5.9434,0;.884,11.8094,0;-8.4821,9.3094,0;-7.8301,15.6085,0;-4.116,14.4075,0;
Duplicates	CHEMBL5190391_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190391_s0_p0.sdf