CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198792_p0 (2541725)

Formula C₂₃H₂₇ClN₂O₄

MW 430.93

InChIKey VVWAEFSEWWHXPN-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.9977

PSA 92.86

MR 119.511

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.21529

PM7_Total_Energy_ev -5010.48968

PM7_Electronic_Energy_ev -38835.12158

PM7_Dipole_Debye 5.97263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 458.47

PM7_COSMO_Volue_cubic_ang 512.14

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.255396550612508

OPENEYE_Name 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]butyl 4-carbamoylbenzoate

SMILES c1cc(ccc1C(=O)N)C(=O)OCCCCN2CCC(CC2)(c3ccc(cc3)Cl)O

Canonical_SMILES Clc1ccc(cc1)C1(O)CCN(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)/f/h25H2

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-.866,10.5208,0;-.866,8.5104,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.866,11.5208,0;-.866,7.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,12.0208,0;-1.7321,12.0208,0;-1.7321,7.0104,0;-1.1236,-1.3417,0;0,7.0104,0;3.0564,-3.6496,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;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;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.433,11.7708,0;0,12.5208,0;-1.6161,-1.2553,0;

Duplicates CHEMBL5198792_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p0.sdf

Formula	C₂₃H₂₇ClN₂O₄
MW	430.93
InChIKey	VVWAEFSEWWHXPN-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.9977
PSA	92.86
MR	119.511
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.21529
PM7_Total_Energy_ev	-5010.48968
PM7_Electronic_Energy_ev	-38835.12158
PM7_Dipole_Debye	5.97263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	458.47
PM7_COSMO_Volue_cubic_ang	512.14
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.255396550612508
OPENEYE_Name	4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]butyl 4-carbamoylbenzoate
SMILES	c1cc(ccc1C(=O)N)C(=O)OCCCCN2CCC(CC2)(c3ccc(cc3)Cl)O
Canonical_SMILES	Clc1ccc(cc1)C1(O)CCN(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)/f/h25H2
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-.866,10.5208,0;-.866,8.5104,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.866,11.5208,0;-.866,7.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,12.0208,0;-1.7321,12.0208,0;-1.7321,7.0104,0;-1.1236,-1.3417,0;0,7.0104,0;3.0564,-3.6496,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;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;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.433,11.7708,0;0,12.5208,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL5198792_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198792_p0.sdf