CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190404_p0 (2532621)

Formula C₂₂H₂₆ClNO₃

MW 387.91

InChIKey NTPRCINSCCSMDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.233

PSA 49.77

MR 112.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.03469

PM7_Total_Energy_ev -4391.72975

PM7_Electronic_Energy_ev -35929.00823

PM7_Dipole_Debye 4.64463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 400.21

PM7_COSMO_Volue_cubic_ang 476.2

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.5091174635568514

OPENEYE_Name 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-methoxyphenyl)butan-1-one

SMILES c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)OC

Canonical_SMILES COc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl

InChI 1/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3

InChI_3D 1S/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3

AuxInfo 1/0/N:19,21,20,1,2,3,4,7,8,5,6,14,15,22,16,17,9,10,12,11,13,18,27,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;;s13;s20;s21;s16s17s22;d13;s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:1.7306,6.0079,0;.8631,7.5104,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.6012,6.5105,0;1.7336,8.013,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.866,6.5104,0;1.1236,-1.3417,0;2.6071,7.5156,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,7.5156,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.4731,8.0156,0;3.0564,-3.6496,0;1.7299,5.5079,0;.4297,7.7598,0;2.2789,-.6962,0;.2853,-2.3657,0;3.0334,6.2592,0;1.7322,8.513,0;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;4.0891,7.0826,0;4.5891,7.9486,0;4.7721,7.2656,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL5190404_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p0.sdf

Formula	C₂₂H₂₆ClNO₃
MW	387.91
InChIKey	NTPRCINSCCSMDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.233
PSA	49.77
MR	112.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.03469
PM7_Total_Energy_ev	-4391.72975
PM7_Electronic_Energy_ev	-35929.00823
PM7_Dipole_Debye	4.64463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	400.21
PM7_COSMO_Volue_cubic_ang	476.2
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.5091174635568514
OPENEYE_Name	4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-methoxyphenyl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
InChI	1/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3
InChI_3D	1S/C22H26ClNO3/c1-27-20-10-4-17(5-11-20)21(25)3-2-14-24-15-12-22(26,13-16-24)18-6-8-19(23)9-7-18/h4-11,26H,2-3,12-16H2,1H3
AuxInfo	1/0/N:19,21,20,1,2,3,4,7,8,5,6,14,15,22,16,17,9,10,12,11,13,18,27,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;;s13;s20;s21;s16s17s22;d13;s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:1.7306,6.0079,0;.8631,7.5104,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.6012,6.5105,0;1.7336,8.013,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.866,6.5104,0;1.1236,-1.3417,0;2.6071,7.5156,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,7.5156,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.4731,8.0156,0;3.0564,-3.6496,0;1.7299,5.5079,0;.4297,7.7598,0;2.2789,-.6962,0;.2853,-2.3657,0;3.0334,6.2592,0;1.7322,8.513,0;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;4.0891,7.0826,0;4.5891,7.9486,0;4.7721,7.2656,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL5190404_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190404_p0.sdf