CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198792_p7 (2541726)

Formula C₂₃H₂₈ClN₂O₄

MW 431.94

InChIKey VVWAEFSEWWHXPN-PMMMRJMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.2119

PSA 94.06

MR 120.474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.49745

PM7_Total_Energy_ev -5017.79315

PM7_Electronic_Energy_ev -39294.66267

PM7_Dipole_Debye 14.19357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.83

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 459.07

PM7_COSMO_Volue_cubic_ang 514.42

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 11.83

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -7.769

PM7_Electronigativity_ev 7.769

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 7.431342157104162

OPENEYE_Name 4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]butyl 4-carbamoylbenzoate

SMILES c1cc(ccc1C(=O)N)C(=O)OCCCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O

Canonical_SMILES Clc1ccc(cc1)[C@]1(O)CC[N@H+](CC1)CCCCOC(=O)c1ccc(cc1)C(=O)N

InChI 1/C23H27ClN2O4/c24-20-9-7-19(8-10-20)23(29)11-14-26(15-12-23)13-1-2-16-30-22(28)18-5-3-17(4-6-18)21(25)27/h3-10,29H,1-2,11-16H2,(H2,25,27)/p+1/fC23H28ClN2O4/h26H,25H2/q+1

InChI_3D 1S/C23H27ClN2O4/c24-20-9-7-19(8-10-20)23(29)11-14-26(15-12-23)13-1-2-16-30-22(28)18-5-3-17(4-6-18)21(25)27/h3-10,29H,1-2,11-16H2,(H2,25,27)/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,15,16,22,17,18,23,9,10,11,12,13,14,19,30,25,24,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s15;s16;s11s15s16;;s20;s20;s21;s17s18s22;s13;d13;d14;s19;s14s23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s28;s24;/rC:-5.6447,8.713,0;-6.9716,7.5952,0;-4.9971,7.9443,0;-6.324,6.8264,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-6.6287,8.5346,0;-5.3334,6.9971,0;1.1236,-1.3417,0;2.4144,-2.883,0;-7.273,9.2994,0;-4.6892,6.2323,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-6.9329,10.2397,0;-8.2575,9.1238,0;-5.0293,5.2919,0;-1.1236,-1.3417,0;-3.7047,6.4079,0;3.0564,-3.6496,0;-5.4753,9.1835,0;-7.464,7.5081,0;-4.5051,8.0335,0;-6.4955,6.3567,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-6.4406,10.3275,0;-7.255,10.6221,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5198792_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p7.sdf

Formula	C₂₃H₂₈ClN₂O₄
MW	431.94
InChIKey	VVWAEFSEWWHXPN-PMMMRJMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.2119
PSA	94.06
MR	120.474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.49745
PM7_Total_Energy_ev	-5017.79315
PM7_Electronic_Energy_ev	-39294.66267
PM7_Dipole_Debye	14.19357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.83
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	459.07
PM7_COSMO_Volue_cubic_ang	514.42
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	11.83
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-7.769
PM7_Electronigativity_ev	7.769
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	7.431342157104162
OPENEYE_Name	4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]butyl 4-carbamoylbenzoate
SMILES	c1cc(ccc1C(=O)N)C(=O)OCCCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O
Canonical_SMILES	Clc1ccc(cc1)[C@]1(O)CC[N@H+](CC1)CCCCOC(=O)c1ccc(cc1)C(=O)N
InChI	1/C23H27ClN2O4/c24-20-9-7-19(8-10-20)23(29)11-14-26(15-12-23)13-1-2-16-30-22(28)18-5-3-17(4-6-18)21(25)27/h3-10,29H,1-2,11-16H2,(H2,25,27)/p+1/fC23H28ClN2O4/h26H,25H2/q+1
InChI_3D	1S/C23H27ClN2O4/c24-20-9-7-19(8-10-20)23(29)11-14-26(15-12-23)13-1-2-16-30-22(28)18-5-3-17(4-6-18)21(25)27/h3-10,29H,1-2,11-16H2,(H2,25,27)/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,15,16,22,17,18,23,9,10,11,12,13,14,19,30,25,24,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s15;s16;s11s15s16;;s20;s20;s21;s17s18s22;s13;d13;d14;s19;s14s23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s28;s24;/rC:-5.6447,8.713,0;-6.9716,7.5952,0;-4.9971,7.9443,0;-6.324,6.8264,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-6.6287,8.5346,0;-5.3334,6.9971,0;1.1236,-1.3417,0;2.4144,-2.883,0;-7.273,9.2994,0;-4.6892,6.2323,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-6.9329,10.2397,0;-8.2575,9.1238,0;-5.0293,5.2919,0;-1.1236,-1.3417,0;-3.7047,6.4079,0;3.0564,-3.6496,0;-5.4753,9.1835,0;-7.464,7.5081,0;-4.5051,8.0335,0;-6.4955,6.3567,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-6.4406,10.3275,0;-7.255,10.6221,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5198792_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p7.sdf