CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186384_p7 (2528235)

Formula C₃₅H₄₆Cl₂N₆O₄

MW 685.69

InChIKey XMKUGABVZMVGAT-FSHSYXKZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 95

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 4.91

logP 4.0674

PSA 171.68

MR 187.251

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.46489

PM7_Total_Energy_ev -7739.59305

PM7_Electronic_Energy_ev -87872.76082

PM7_Dipole_Debye 27.69434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.659

PM7_LUMO_Energy_ev -5.234

PM7_COSMO_Area_square_ang 637

PM7_COSMO_Volue_cubic_ang 869.24

PM7_Electron_Affinity_ev 5.234

PM7_Ionization_Energy_ev 12.659

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -8.9465

PM7_Electronigativity_ev 8.9465

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 10.779779427609428

OPENEYE_Name [(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-[(3,5-dichlorophenyl)methylamino]-2-oxo-1-phenyl-ethyl]carbamoyl]pentyl]amino]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cc(cc(c3)Cl)Cl)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cc(Cl)cc(c1)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/p+2/fC35H46Cl2N6O4/h38-43H/q+2

InChI_3D 1S/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/p+2/t29-,30-,32-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,26,25,28,27,7,8,9,10,30,29,32,31,11,12,23,13,24,14,16,15,17,18,35,34,19,33,22,21,20,46,47,37,36,38,40,41,39,42,45,44,43/E:(3,4)(5,6)(11,12)(13,14)(19,20)(27,28)(36,37)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;;s14s19;s16;;;s25;s26;s25;s26;s27;s28;s15s20;s21s29;s22s30;s31;s32;s20s24;s21s33;s19s35;s22s34;d19;d20;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s37;s37;s38;s39;s40;s41;s36;s37;/rC:;7.9924,8.8764,0;-.8675,.4975,0;.8675,.4975,0;7.4949,8.0089,0;7.4949,9.7439,0;-.8675,1.5027,0;.8675,1.5027,0;6.4897,8.0089,0;6.4897,9.7439,0;.2308,8.8771,0;.2282,10.6123,0;-1.2731,9.7426,0;0,2.0104,0;5.982,8.8764,0;.7321,9.7425,0;-.7692,8.8728,0;-.7769,10.6167,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;1.7321,9.7425,0;4.366,5.3764,0;-1.134,5.5104,0;5.366,5.3764,0;-2.134,5.5104,0;3.366,5.3764,0;-.134,5.5104,0;6.366,5.3764,0;-3.134,5.5104,0;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;7.366,5.3764,0;-4.134,5.5104,0;2.732,9.7425,0;4.232,7.8764,0;.866,4.5104,0;2.366,6.3764,0;-.866,4.5104,0;2.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;-1.2667,8.0053,0;-1.2782,11.482,0;0,-.5,0;8.4924,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;7.7456,7.5763,0;7.7456,10.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.241,7.5752,0;6.241,10.1777,0;.4814,8.4445,0;.4788,11.0449,0;-1.7731,9.7404,0;-.5,3.0104,0;.5,3.0104,0;1.7321,9.2425,0;1.732,10.2425,0;4.366,5.8764,0;4.366,4.8764,0;-1.134,6.0104,0;-1.134,5.0104,0;5.366,4.8764,0;5.366,5.8764,0;-2.134,5.0104,0;-2.134,6.0104,0;2.866,5.3764,0;3.366,4.8764,0;-.134,6.0104,0;-.134,5.0104,0;6.366,5.8764,0;6.366,4.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;4.232,9.3764,0;3.866,6.3764,0;.866,6.0104,0;7.366,5.8764,0;7.366,4.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;2.982,10.1755,0;4.6651,7.6264,0;1.299,4.2604,0;2.116,6.8094,0;7.866,5.3764,0;-4.634,5.5104,0;

Duplicates CHEMBL5186384_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p7.sdf

Formula	C₃₅H₄₆Cl₂N₆O₄
MW	685.69
InChIKey	XMKUGABVZMVGAT-FSHSYXKZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	95
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	4.91
logP	4.0674
PSA	171.68
MR	187.251
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.46489
PM7_Total_Energy_ev	-7739.59305
PM7_Electronic_Energy_ev	-87872.76082
PM7_Dipole_Debye	27.69434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.659
PM7_LUMO_Energy_ev	-5.234
PM7_COSMO_Area_square_ang	637
PM7_COSMO_Volue_cubic_ang	869.24
PM7_Electron_Affinity_ev	5.234
PM7_Ionization_Energy_ev	12.659
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-8.9465
PM7_Electronigativity_ev	8.9465
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	10.779779427609428
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-[(3,5-dichlorophenyl)methylamino]-2-oxo-1-phenyl-ethyl]carbamoyl]pentyl]amino]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cc(cc(c3)Cl)Cl)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cc(Cl)cc(c1)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/p+2/fC35H46Cl2N6O4/h38-43H/q+2
InChI_3D	1S/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/p+2/t29-,30-,32-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,26,25,28,27,7,8,9,10,30,29,32,31,11,12,23,13,24,14,16,15,17,18,35,34,19,33,22,21,20,46,47,37,36,38,40,41,39,42,45,44,43/E:(3,4)(5,6)(11,12)(13,14)(19,20)(27,28)(36,37)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;;s14s19;s16;;;s25;s26;s25;s26;s27;s28;s15s20;s21s29;s22s30;s31;s32;s20s24;s21s33;s19s35;s22s34;d19;d20;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s37;s37;s38;s39;s40;s41;s36;s37;/rC:;7.9924,8.8764,0;-.8675,.4975,0;.8675,.4975,0;7.4949,8.0089,0;7.4949,9.7439,0;-.8675,1.5027,0;.8675,1.5027,0;6.4897,8.0089,0;6.4897,9.7439,0;.2308,8.8771,0;.2282,10.6123,0;-1.2731,9.7426,0;0,2.0104,0;5.982,8.8764,0;.7321,9.7425,0;-.7692,8.8728,0;-.7769,10.6167,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;1.7321,9.7425,0;4.366,5.3764,0;-1.134,5.5104,0;5.366,5.3764,0;-2.134,5.5104,0;3.366,5.3764,0;-.134,5.5104,0;6.366,5.3764,0;-3.134,5.5104,0;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;7.366,5.3764,0;-4.134,5.5104,0;2.732,9.7425,0;4.232,7.8764,0;.866,4.5104,0;2.366,6.3764,0;-.866,4.5104,0;2.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;-1.2667,8.0053,0;-1.2782,11.482,0;0,-.5,0;8.4924,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;7.7456,7.5763,0;7.7456,10.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.241,7.5752,0;6.241,10.1777,0;.4814,8.4445,0;.4788,11.0449,0;-1.7731,9.7404,0;-.5,3.0104,0;.5,3.0104,0;1.7321,9.2425,0;1.732,10.2425,0;4.366,5.8764,0;4.366,4.8764,0;-1.134,6.0104,0;-1.134,5.0104,0;5.366,4.8764,0;5.366,5.8764,0;-2.134,5.0104,0;-2.134,6.0104,0;2.866,5.3764,0;3.366,4.8764,0;-.134,6.0104,0;-.134,5.0104,0;6.366,5.8764,0;6.366,4.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;4.232,9.3764,0;3.866,6.3764,0;.866,6.0104,0;7.366,5.8764,0;7.366,4.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;2.982,10.1755,0;4.6651,7.6264,0;1.299,4.2604,0;2.116,6.8094,0;7.866,5.3764,0;-4.634,5.5104,0;
Duplicates	CHEMBL5186384_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p7.sdf