CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189983_s0_p7 (2532135)

Formula C₃₂H₅₂N₉O₄

MW 626.82

InChIKey XKXDSHBFXADAOI-CMKDOJLKNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.62

logP 2.2016

PSA 249.74

MR 178.082

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 359.06324

PM7_Total_Energy_ev -7468.96139

PM7_Electronic_Energy_ev -80320.77287

PM7_Dipole_Debye 32.75221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.053

PM7_LUMO_Energy_ev -6.649

PM7_COSMO_Area_square_ang 665.91

PM7_COSMO_Volue_cubic_ang 811.78

PM7_Electron_Affinity_ev 6.649

PM7_Ionization_Energy_ev 14.053

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -10.351

PM7_Electronigativity_ev 10.351

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 14.470988789843329

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CCCC[NH3+])NC(=O)Cc1ccc(cc1)c1ccccc1

InChI 1/C32H49N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27H,4-8,11-13,18-21,33-34H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)(H4,36,37,38)/p+3/fC32H52N9O4/h33-34,38-41H,35-37H2/q+3

InChI_3D 1S/C32H50N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27,38H,4-8,11-13,18-21,33-34,36-37H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)/p+2/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:1,2,3,20,19,22,21,23,4,5,25,24,26,8,9,6,7,28,27,29,18,12,10,11,30,32,31,13,14,16,15,17,37,36,34,33,35,41,38,39,40,42,43,45,44/E:(2,3)(9,10)(14,15)(16,17)(36,37)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12s13;;;s19;s20;;s19;s20;s23;s21;s22;s23;s14s26;s15s24;s16s25;d17;s14;s17;s27;s28;s13s32;s15s30;s16s31;s17s29;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s33;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.0208,0;-4.2321,12.8868,0;-3.366,10.3868,0;-1.866,8.5208,0;-8.7321,11.0208,0;0,6.0208,0;-4.366,8.3868,0;-.866,10.5208,0;-5.366,8.3868,0;-.866,11.5208,0;-6.2321,11.8868,0;-3.366,8.3868,0;-.866,9.5208,0;-5.2321,11.8868,0;-6.366,8.3868,0;-.866,12.5208,0;-7.2321,11.8868,0;-4.2321,11.8868,0;-3.366,9.3868,0;-.866,8.5208,0;-8.2321,10.1548,0;-3.366,13.3868,0;-9.7321,11.0208,0;-7.366,8.3868,0;-.866,13.5208,0;-.866,7.5208,0;-4.2321,10.8868,0;-2.366,9.3868,0;-8.2321,11.8868,0;.866,7.5208,0;-5.0981,13.3868,0;-2.5,10.8868,0;-2.366,7.6548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;.5,6.0208,0;-.5,6.0208,0;-4.366,8.8868,0;-4.366,7.8868,0;-1.366,10.5208,0;-.366,10.5208,0;-5.366,7.8868,0;-5.366,8.8868,0;-.366,11.5208,0;-1.366,11.5208,0;-6.2321,11.3868,0;-6.2321,12.3868,0;-2.866,8.3868,0;-3.366,7.8868,0;-1.366,9.5208,0;-.366,9.5208,0;-5.2321,12.3868,0;-5.2321,11.3868,0;-6.366,7.8868,0;-6.366,8.8868,0;-.366,12.5208,0;-1.366,12.5208,0;-7.2321,11.3868,0;-7.2321,12.3868,0;-3.7321,11.8868,0;-3.866,9.3868,0;-.366,8.5208,0;-7.7321,10.1548,0;-3.366,13.8868,0;-2.933,13.1368,0;-9.9821,10.5878,0;-9.9821,11.4538,0;-7.366,7.8868,0;-7.366,8.8868,0;-.366,13.5208,0;-1.366,13.5208,0;-1.299,7.2708,0;-4.6651,10.6368,0;-2.116,9.8198,0;-8.4821,12.3198,0;-8.4821,9.7218,0;-7.866,8.3868,0;-.866,14.0208,0;

Duplicates CHEMBL5189983_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p7.sdf

Formula	C₃₂H₅₂N₉O₄
MW	626.82
InChIKey	XKXDSHBFXADAOI-CMKDOJLKNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.62
logP	2.2016
PSA	249.74
MR	178.082
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	359.06324
PM7_Total_Energy_ev	-7468.96139
PM7_Electronic_Energy_ev	-80320.77287
PM7_Dipole_Debye	32.75221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.053
PM7_LUMO_Energy_ev	-6.649
PM7_COSMO_Area_square_ang	665.91
PM7_COSMO_Volue_cubic_ang	811.78
PM7_Electron_Affinity_ev	6.649
PM7_Ionization_Energy_ev	14.053
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-10.351
PM7_Electronigativity_ev	10.351
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	14.470988789843329
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CCCC[NH3+])NC(=O)Cc1ccc(cc1)c1ccccc1
InChI	1/C32H49N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27H,4-8,11-13,18-21,33-34H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)(H4,36,37,38)/p+3/fC32H52N9O4/h33-34,38-41H,35-37H2/q+3
InChI_3D	1S/C32H50N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27,38H,4-8,11-13,18-21,33-34,36-37H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)/p+2/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:1,2,3,20,19,22,21,23,4,5,25,24,26,8,9,6,7,28,27,29,18,12,10,11,30,32,31,13,14,16,15,17,37,36,34,33,35,41,38,39,40,42,43,45,44/E:(2,3)(9,10)(14,15)(16,17)(36,37)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12s13;;;s19;s20;;s19;s20;s23;s21;s22;s23;s14s26;s15s24;s16s25;d17;s14;s17;s27;s28;s13s32;s15s30;s16s31;s17s29;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s33;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.0208,0;-4.2321,12.8868,0;-3.366,10.3868,0;-1.866,8.5208,0;-8.7321,11.0208,0;0,6.0208,0;-4.366,8.3868,0;-.866,10.5208,0;-5.366,8.3868,0;-.866,11.5208,0;-6.2321,11.8868,0;-3.366,8.3868,0;-.866,9.5208,0;-5.2321,11.8868,0;-6.366,8.3868,0;-.866,12.5208,0;-7.2321,11.8868,0;-4.2321,11.8868,0;-3.366,9.3868,0;-.866,8.5208,0;-8.2321,10.1548,0;-3.366,13.3868,0;-9.7321,11.0208,0;-7.366,8.3868,0;-.866,13.5208,0;-.866,7.5208,0;-4.2321,10.8868,0;-2.366,9.3868,0;-8.2321,11.8868,0;.866,7.5208,0;-5.0981,13.3868,0;-2.5,10.8868,0;-2.366,7.6548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;.5,6.0208,0;-.5,6.0208,0;-4.366,8.8868,0;-4.366,7.8868,0;-1.366,10.5208,0;-.366,10.5208,0;-5.366,7.8868,0;-5.366,8.8868,0;-.366,11.5208,0;-1.366,11.5208,0;-6.2321,11.3868,0;-6.2321,12.3868,0;-2.866,8.3868,0;-3.366,7.8868,0;-1.366,9.5208,0;-.366,9.5208,0;-5.2321,12.3868,0;-5.2321,11.3868,0;-6.366,7.8868,0;-6.366,8.8868,0;-.366,12.5208,0;-1.366,12.5208,0;-7.2321,11.3868,0;-7.2321,12.3868,0;-3.7321,11.8868,0;-3.866,9.3868,0;-.366,8.5208,0;-7.7321,10.1548,0;-3.366,13.8868,0;-2.933,13.1368,0;-9.9821,10.5878,0;-9.9821,11.4538,0;-7.366,7.8868,0;-7.366,8.8868,0;-.366,13.5208,0;-1.366,13.5208,0;-1.299,7.2708,0;-4.6651,10.6368,0;-2.116,9.8198,0;-8.4821,12.3198,0;-8.4821,9.7218,0;-7.866,8.3868,0;-.866,14.0208,0;
Duplicates	CHEMBL5189983_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p7.sdf