CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189844_s0_p7 (2531978)

Formula C₃₅H₅₉N₁₅O₄

MW 753.95

InChIKey CHKMUIDNRIFDED-LXFJKPQPNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 113

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 114

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 19

HB_Donor 11

HB_Acceptor 4

OpenEye_HB_Donors 23

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.39

logP 5.2428

PSA 360.65

MR 211.422

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 595.25915

PM7_Total_Energy_ev -9040.67629

PM7_Electronic_Energy_ev -102913.62976

PM7_Dipole_Debye 13.14499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.92

PM7_LUMO_Energy_ev -7.887

PM7_COSMO_Area_square_ang 809.53

PM7_COSMO_Volue_cubic_ang 959.3

PM7_Electron_Affinity_ev 7.887

PM7_Ionization_Energy_ev 15.92

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -11.9035

PM7_Electronigativity_ev 11.9035

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 17.63890355408938

OPENEYE_Name [amino-[4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[2-[4-[[[amino(azaniumylidene)methyl]amino]methyl]phenyl]acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]pentanoyl]amino]methyl]phenyl]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)Cc2ccc(cc2)CNC(=[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)Cc1ccc(cc1)CNC(=[NH2])N

InChI 1/C35H55N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28H,3-6,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/p+4/fC35H59N15O4/h44-50H,36-43H2/q+4

InChI_3D 1S/C35H59N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28,44-45,47H,3-6,15-19,36-43H2,1-2H3,(H,46,52)(H,48,51)(H,49,54)(H,50,53)/t25-,26-,28-/m0/s1

AuxInfo 1/1/N:21,22,26,27,28,29,5,6,7,8,3,4,1,2,30,31,23,24,25,35,10,12,11,9,32,33,14,34,13,15,16,17,19,20,18,36,40,38,42,39,43,37,41,49,50,44,48,45,46,47,51,52,53,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(36,37)(38,39)(40,41)(42,43)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;s10s14;s11;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;d13;d18;d19;d20;s13;s18;s19;s20;s15s24;s14s33;s17s32;s16s34;s18s25;s19s30;s20s31;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.4253,2.6084,0;-8.2928,4.111,0;-8.2958,2.1058,0;-9.1633,3.6084,0;;-7.4282,3.6085,0;0,2.0104,0;-9.1693,2.6033,0;0,-1.75,0;-5.6962,4.6085,0;-.866,4.5104,0;-3.9641,6.6085,0;-1.7321,5.7425,0;-10.9013,.6033,0;-5.1962,1.0104,0;-6.3301,10.4386,0;-1.866,7.9745,0;-3.2321,8.3405,0;-6.5622,4.1085,0;0,3.0104,0;-10.0353,2.1033,0;-3.4641,3.0104,0;-5.8301,7.8405,0;-2.5981,3.5104,0;-5.3301,6.9745,0;-4.3301,2.5104,0;-6.3301,8.7066,0;-1.7321,4.0104,0;-4.8301,6.1085,0;-2.2321,6.6085,0;-2.7321,7.4745,0;-.866,-2.25,0;-10.0353,.1033,0;-4.3301,.5104,0;-5.3301,10.4386,0;.866,-2.25,0;-11.7673,.1033,0;-6.0622,.5104,0;-6.8301,11.3046,0;0,4.0104,0;-5.6962,5.6085,0;-2.2321,4.8764,0;-3.0981,6.1085,0;-10.9013,1.6033,0;-5.1962,2.0104,0;-6.8301,9.5726,0;-4.8301,4.1085,0;-.866,5.5104,0;-3.9641,7.6085,0;-.7321,5.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.9919,2.3591,0;-8.2921,4.611,0;-8.2944,1.6059,0;-9.5956,3.8597,0;-1.616,7.5415,0;-2.116,8.4075,0;-1.433,8.2245,0;-2.799,8.5905,0;-3.6651,8.0905,0;-3.4821,8.7735,0;-6.3122,3.6755,0;-6.8122,4.5415,0;-.5,3.0104,0;.5,3.0104,0;-9.7853,1.6703,0;-10.2853,2.5363,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-5.3971,8.0905,0;-6.2631,7.5905,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-5.7631,6.7245,0;-4.8971,7.2245,0;-4.0801,2.0774,0;-4.5801,2.9434,0;-5.8971,8.9566,0;-6.7631,8.4566,0;-1.4821,3.5774,0;-4.5801,5.6755,0;-1.799,6.8585,0;-3.1651,7.2245,0;-.866,-2.75,0;-9.6023,.3533,0;-3.8971,.7604,0;-5.0801,10.0056,0;1.299,-2,0;.866,-2.75,0;-11.7673,-.3967,0;-12.2004,.3533,0;-6.0622,.0104,0;-6.4952,.7604,0;-6.5801,11.7376,0;-7.3301,11.3046,0;.433,4.2604,0;-6.1292,5.8585,0;-2.7321,4.8764,0;-3.0981,5.6085,0;-11.3343,1.8533,0;-5.6292,2.2604,0;-7.3301,9.5726,0;-1.299,-2,0;-10.0353,-.3967,0;-4.3301,.0104,0;-5.0801,10.8716,0;

Duplicates CHEMBL5189844_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p7.sdf

Formula	C₃₅H₅₉N₁₅O₄
MW	753.95
InChIKey	CHKMUIDNRIFDED-LXFJKPQPNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	113
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	114
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	19
HB_Donor	11
HB_Acceptor	4
OpenEye_HB_Donors	23
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.39
logP	5.2428
PSA	360.65
MR	211.422
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	595.25915
PM7_Total_Energy_ev	-9040.67629
PM7_Electronic_Energy_ev	-102913.62976
PM7_Dipole_Debye	13.14499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.92
PM7_LUMO_Energy_ev	-7.887
PM7_COSMO_Area_square_ang	809.53
PM7_COSMO_Volue_cubic_ang	959.3
PM7_Electron_Affinity_ev	7.887
PM7_Ionization_Energy_ev	15.92
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-11.9035
PM7_Electronigativity_ev	11.9035
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	17.63890355408938
OPENEYE_Name	[amino-[4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[2-[4-[[[amino(azaniumylidene)methyl]amino]methyl]phenyl]acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]pentanoyl]amino]methyl]phenyl]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)Cc2ccc(cc2)CNC(=[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)Cc1ccc(cc1)CNC(=[NH2])N
InChI	1/C35H55N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28H,3-6,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/p+4/fC35H59N15O4/h44-50H,36-43H2/q+4
InChI_3D	1S/C35H59N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28,44-45,47H,3-6,15-19,36-43H2,1-2H3,(H,46,52)(H,48,51)(H,49,54)(H,50,53)/t25-,26-,28-/m0/s1
AuxInfo	1/1/N:21,22,26,27,28,29,5,6,7,8,3,4,1,2,30,31,23,24,25,35,10,12,11,9,32,33,14,34,13,15,16,17,19,20,18,36,40,38,42,39,43,37,41,49,50,44,48,45,46,47,51,52,53,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(36,37)(38,39)(40,41)(42,43)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;s10s14;s11;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;d13;d18;d19;d20;s13;s18;s19;s20;s15s24;s14s33;s17s32;s16s34;s18s25;s19s30;s20s31;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.4253,2.6084,0;-8.2928,4.111,0;-8.2958,2.1058,0;-9.1633,3.6084,0;;-7.4282,3.6085,0;0,2.0104,0;-9.1693,2.6033,0;0,-1.75,0;-5.6962,4.6085,0;-.866,4.5104,0;-3.9641,6.6085,0;-1.7321,5.7425,0;-10.9013,.6033,0;-5.1962,1.0104,0;-6.3301,10.4386,0;-1.866,7.9745,0;-3.2321,8.3405,0;-6.5622,4.1085,0;0,3.0104,0;-10.0353,2.1033,0;-3.4641,3.0104,0;-5.8301,7.8405,0;-2.5981,3.5104,0;-5.3301,6.9745,0;-4.3301,2.5104,0;-6.3301,8.7066,0;-1.7321,4.0104,0;-4.8301,6.1085,0;-2.2321,6.6085,0;-2.7321,7.4745,0;-.866,-2.25,0;-10.0353,.1033,0;-4.3301,.5104,0;-5.3301,10.4386,0;.866,-2.25,0;-11.7673,.1033,0;-6.0622,.5104,0;-6.8301,11.3046,0;0,4.0104,0;-5.6962,5.6085,0;-2.2321,4.8764,0;-3.0981,6.1085,0;-10.9013,1.6033,0;-5.1962,2.0104,0;-6.8301,9.5726,0;-4.8301,4.1085,0;-.866,5.5104,0;-3.9641,7.6085,0;-.7321,5.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.9919,2.3591,0;-8.2921,4.611,0;-8.2944,1.6059,0;-9.5956,3.8597,0;-1.616,7.5415,0;-2.116,8.4075,0;-1.433,8.2245,0;-2.799,8.5905,0;-3.6651,8.0905,0;-3.4821,8.7735,0;-6.3122,3.6755,0;-6.8122,4.5415,0;-.5,3.0104,0;.5,3.0104,0;-9.7853,1.6703,0;-10.2853,2.5363,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-5.3971,8.0905,0;-6.2631,7.5905,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-5.7631,6.7245,0;-4.8971,7.2245,0;-4.0801,2.0774,0;-4.5801,2.9434,0;-5.8971,8.9566,0;-6.7631,8.4566,0;-1.4821,3.5774,0;-4.5801,5.6755,0;-1.799,6.8585,0;-3.1651,7.2245,0;-.866,-2.75,0;-9.6023,.3533,0;-3.8971,.7604,0;-5.0801,10.0056,0;1.299,-2,0;.866,-2.75,0;-11.7673,-.3967,0;-12.2004,.3533,0;-6.0622,.0104,0;-6.4952,.7604,0;-6.5801,11.7376,0;-7.3301,11.3046,0;.433,4.2604,0;-6.1292,5.8585,0;-2.7321,4.8764,0;-3.0981,5.6085,0;-11.3343,1.8533,0;-5.6292,2.2604,0;-7.3301,9.5726,0;-1.299,-2,0;-10.0353,-.3967,0;-4.3301,.0104,0;-5.0801,10.8716,0;
Duplicates	CHEMBL5189844_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p7.sdf