CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108997_p7 (9638)

Formula C₃₅H₄₃Cl₂N₅O₃

MW 652.66

InChIKey HOLYVOXJFVZCRT-CWCKFXIQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.09

logP 4.9232

PSA 90.77

MR 194.179

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 259.76502

PM7_Total_Energy_ev -7215.70584

PM7_Electronic_Energy_ev -77053.14888

PM7_Dipole_Debye 29.71716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.402

PM7_LUMO_Energy_ev -6.691

PM7_COSMO_Area_square_ang 623.3

PM7_COSMO_Volue_cubic_ang 790.92

PM7_Electron_Affinity_ev 6.691

PM7_Ionization_Energy_ev 12.402

PM7_Energy_Gap_ev 5.711

PM7_Global_Hardness_ev 2.8555

PM7_Global_Softness_ev 0.35020136578532657

PM7_Chemical_Potential_ev -9.5465

PM7_Electronigativity_ev 9.5465

PM7_Back_Donation_Energy_ev -0.713875

PM7_Electrophilicity_ev 15.957916695850114

OPENEYE_Name [1-[(4-acetamidophenyl)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)Cc4ccc(cc4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl

Canonical_SMILES CC(=O)Nc1ccc(cc1)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/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/p+2/fC35H43Cl2N5O3/h38-40H/q+2

InChI_3D 1S/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/p+2/t33-/m0/s1

AuxInfo 1/1/N:31,32,33,2,3,1,4,5,6,22,23,24,25,26,27,10,7,8,9,35,34,28,14,15,21,13,12,11,30,16,17,18,29,20,19,44,45,40,39,38,36,37,43,42,41/E:(1,2)(4,5)(7,8)(10,11)(12,13)(17,18)(23,24)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;d7s8;s1d9;s2d3;s7d10;d8s10;s4d5;s6;s9d17;s11;;;;;s22;s23;;s26;;s12s28;s22s23;s14;s15;s21;s13;s20;s19s26s28;s20s27s29;s24s25s34;s16s21;s30s35;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;s38;s40;/rC:4.2171,-6.468,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;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;-.6912,-6.9442,0;4.2185,-5.4679,0;-1.7718,4.1135,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;-3.0671,5.6511,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-4.6959,6.2402,0;-.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;-5.3401,7.005,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;-3.7114,6.4158,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;-5.036,5.2999,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-1.0376,.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;-5.7225,6.6829,0;-4.9578,7.3272,0;-5.6623,7.3874,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-3.5413,6.886,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL108997_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p7.sdf

Formula	C₃₅H₄₃Cl₂N₅O₃
MW	652.66
InChIKey	HOLYVOXJFVZCRT-CWCKFXIQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.09
logP	4.9232
PSA	90.77
MR	194.179
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	259.76502
PM7_Total_Energy_ev	-7215.70584
PM7_Electronic_Energy_ev	-77053.14888
PM7_Dipole_Debye	29.71716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.402
PM7_LUMO_Energy_ev	-6.691
PM7_COSMO_Area_square_ang	623.3
PM7_COSMO_Volue_cubic_ang	790.92
PM7_Electron_Affinity_ev	6.691
PM7_Ionization_Energy_ev	12.402
PM7_Energy_Gap_ev	5.711
PM7_Global_Hardness_ev	2.8555
PM7_Global_Softness_ev	0.35020136578532657
PM7_Chemical_Potential_ev	-9.5465
PM7_Electronigativity_ev	9.5465
PM7_Back_Donation_Energy_ev	-0.713875
PM7_Electrophilicity_ev	15.957916695850114
OPENEYE_Name	[1-[(4-acetamidophenyl)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)Cc4ccc(cc4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl
Canonical_SMILES	CC(=O)Nc1ccc(cc1)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/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/p+2/fC35H43Cl2N5O3/h38-40H/q+2
InChI_3D	1S/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/p+2/t33-/m0/s1
AuxInfo	1/1/N:31,32,33,2,3,1,4,5,6,22,23,24,25,26,27,10,7,8,9,35,34,28,14,15,21,13,12,11,30,16,17,18,29,20,19,44,45,40,39,38,36,37,43,42,41/E:(1,2)(4,5)(7,8)(10,11)(12,13)(17,18)(23,24)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;d7s8;s1d9;s2d3;s7d10;d8s10;s4d5;s6;s9d17;s11;;;;;s22;s23;;s26;;s12s28;s22s23;s14;s15;s21;s13;s20;s19s26s28;s20s27s29;s24s25s34;s16s21;s30s35;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;s38;s40;/rC:4.2171,-6.468,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;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;-.6912,-6.9442,0;4.2185,-5.4679,0;-1.7718,4.1135,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;-3.0671,5.6511,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-4.6959,6.2402,0;-.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;-5.3401,7.005,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;-3.7114,6.4158,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;-5.036,5.2999,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-1.0376,.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;-5.7225,6.6829,0;-4.9578,7.3272,0;-5.6623,7.3874,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-3.5413,6.886,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL108997_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p7.sdf