CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107469_p7 (7971)

Formula C₃₂H₄₀Cl₂N₆O₃S

MW 659.67

InChIKey PTIYKSDBVLRZAO-CJKWKXAHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 4.3797

PSA 131.9

MR 189.851

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 271.76477

PM7_Total_Energy_ev -7168.98569

PM7_Electronic_Energy_ev -82017.71962

PM7_Dipole_Debye 35.94528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.441

PM7_LUMO_Energy_ev -6.576

PM7_COSMO_Area_square_ang 562.96

PM7_COSMO_Volue_cubic_ang 781.57

PM7_Electron_Affinity_ev 6.576

PM7_Ionization_Energy_ev 12.441

PM7_Energy_Gap_ev 5.865

PM7_Global_Hardness_ev 2.9325

PM7_Global_Softness_ev 0.3410059676044331

PM7_Chemical_Potential_ev -9.5085

PM7_Electronigativity_ev 9.5085

PM7_Back_Donation_Energy_ev -0.733125

PM7_Electrophilicity_ev 15.41544283887468

OPENEYE_Name [1-[(2-acetamidothiazol-4-yl)methyl]piperidin-1-ium-4-yl]-[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH+](CC3)Cc4csc(n4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl

Canonical_SMILES CC(=O)Nc1scc(n1)C[N@@H+]1CC[C@H](CC1)[NH2+]CC(=O)N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(C)cc(c1)C

InChI 1/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/p+2/fC32H40Cl2N6O3S/h35-36,38H/q+2

InChI_3D 1S/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/p+2/t29-/m0/s1

AuxInfo 1/1/N:28,29,30,1,2,19,20,21,22,23,24,6,3,4,5,32,31,25,7,10,11,18,9,8,27,14,12,13,26,17,16,15,43,44,38,37,33,36,34,35,41,40,39,42/E:(1,2)(6,7)(8,9)(13,14)(20,21)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s3d6;d4s6;s2;s5d12;d7;;s8;;;;;s19;s20;;s23;;s9s25;s19s20;s10;s11;s18;s14;s17;s14d15;s16s23s25;s17s24s26;s21s22s31;s15s18;s27s32;d16;d17;d18;s7s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;s36;s38;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-1.5331,5.0847,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;-1.7718,4.1135,0;-3.1487,4.9706,0;1.0325,-6.642,0;2.4077,-2.875,0;-4.397,6.1714,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-5.3677,6.4114,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.7707,4.043,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;-4.1194,5.2107,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;-3.7037,6.8921,0;-2.3799,5.6171,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-1.0695,5.2721,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-5.2477,6.8968,0;-5.4877,5.926,0;-5.8531,6.5314,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-4.466,4.8503,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL107469_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p7.sdf

Formula	C₃₂H₄₀Cl₂N₆O₃S
MW	659.67
InChIKey	PTIYKSDBVLRZAO-CJKWKXAHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	4.3797
PSA	131.9
MR	189.851
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	271.76477
PM7_Total_Energy_ev	-7168.98569
PM7_Electronic_Energy_ev	-82017.71962
PM7_Dipole_Debye	35.94528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.441
PM7_LUMO_Energy_ev	-6.576
PM7_COSMO_Area_square_ang	562.96
PM7_COSMO_Volue_cubic_ang	781.57
PM7_Electron_Affinity_ev	6.576
PM7_Ionization_Energy_ev	12.441
PM7_Energy_Gap_ev	5.865
PM7_Global_Hardness_ev	2.9325
PM7_Global_Softness_ev	0.3410059676044331
PM7_Chemical_Potential_ev	-9.5085
PM7_Electronigativity_ev	9.5085
PM7_Back_Donation_Energy_ev	-0.733125
PM7_Electrophilicity_ev	15.41544283887468
OPENEYE_Name	[1-[(2-acetamidothiazol-4-yl)methyl]piperidin-1-ium-4-yl]-[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH+](CC3)Cc4csc(n4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl
Canonical_SMILES	CC(=O)Nc1scc(n1)C[N@@H+]1CC[C@H](CC1)[NH2+]CC(=O)N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(C)cc(c1)C
InChI	1/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/p+2/fC32H40Cl2N6O3S/h35-36,38H/q+2
InChI_3D	1S/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/p+2/t29-/m0/s1
AuxInfo	1/1/N:28,29,30,1,2,19,20,21,22,23,24,6,3,4,5,32,31,25,7,10,11,18,9,8,27,14,12,13,26,17,16,15,43,44,38,37,33,36,34,35,41,40,39,42/E:(1,2)(6,7)(8,9)(13,14)(20,21)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s3d6;d4s6;s2;s5d12;d7;;s8;;;;;s19;s20;;s23;;s9s25;s19s20;s10;s11;s18;s14;s17;s14d15;s16s23s25;s17s24s26;s21s22s31;s15s18;s27s32;d16;d17;d18;s7s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;s36;s38;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-1.5331,5.0847,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;-1.7718,4.1135,0;-3.1487,4.9706,0;1.0325,-6.642,0;2.4077,-2.875,0;-4.397,6.1714,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-5.3677,6.4114,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.7707,4.043,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;-4.1194,5.2107,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;-3.7037,6.8921,0;-2.3799,5.6171,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-1.0695,5.2721,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-5.2477,6.8968,0;-5.4877,5.926,0;-5.8531,6.5314,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-4.466,4.8503,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL107469_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p7.sdf