CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101160_p0 (1241)

Formula C₂₇H₃₃ClN₂O₂

MW 453.02

InChIKey SMPHARQWJLJFBD-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

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 1

XLogP3 0

XLogP 6.69

logP 5.9503

PSA 49.41

MR 136.641

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.72511

PM7_Total_Energy_ev -4991.49464

PM7_Electronic_Energy_ev -46655.68339

PM7_Dipole_Debye 6.04775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 478.87

PM7_COSMO_Volue_cubic_ang 580.05

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.9105786845526533

OPENEYE_Name (1~{S},2~{S})-1-[2-(4-chlorophenyl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)c3ccc(cc3)Cl

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(cc1)Cl)/C=C/c1ccccc1)C

InChI 1/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/b17-12+/t20-,24+,25-/m0/s1

AuxInfo 1/1/N:22,23,25,1,2,3,17,18,4,5,19,13,6,7,8,9,14,20,24,27,10,11,12,26,21,15,16,32,29,28,30,31/E:(5,6)(9,10)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;;;s15;s22;s14;s23s25s26;s20s21s24;s16s26;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;-.8631,6.2604,0;-1.7306,4.7579,0;-1.7337,6.763,0;-2.6012,5.2605,0;4.1411,.3157,0;-.866,5.2604,0;-2.6071,6.2656,0;2.499,.9207,0;2.3292,1.9062,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;0,3.7604,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;-3.4731,6.7656,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;-.4297,6.5098,0;-1.7299,4.2579,0;-1.7322,7.263,0;-3.0334,5.0092,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;.5,3.7604,0;-.5,3.7604,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;

Duplicates CHEMBL101160_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p0.sdf

Formula	C₂₇H₃₃ClN₂O₂
MW	453.02
InChIKey	SMPHARQWJLJFBD-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
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	1
XLogP3	0
XLogP	6.69
logP	5.9503
PSA	49.41
MR	136.641
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.72511
PM7_Total_Energy_ev	-4991.49464
PM7_Electronic_Energy_ev	-46655.68339
PM7_Dipole_Debye	6.04775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	478.87
PM7_COSMO_Volue_cubic_ang	580.05
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.9105786845526533
OPENEYE_Name	(1~{S},2~{S})-1-[2-(4-chlorophenyl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)c3ccc(cc3)Cl
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(cc1)Cl)/C=C/c1ccccc1)C
InChI	1/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/b17-12+/t20-,24+,25-/m0/s1
AuxInfo	1/1/N:22,23,25,1,2,3,17,18,4,5,19,13,6,7,8,9,14,20,24,27,10,11,12,26,21,15,16,32,29,28,30,31/E:(5,6)(9,10)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;;;s15;s22;s14;s23s25s26;s20s21s24;s16s26;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;-.8631,6.2604,0;-1.7306,4.7579,0;-1.7337,6.763,0;-2.6012,5.2605,0;4.1411,.3157,0;-.866,5.2604,0;-2.6071,6.2656,0;2.499,.9207,0;2.3292,1.9062,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;0,3.7604,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;-3.4731,6.7656,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;-.4297,6.5098,0;-1.7299,4.2579,0;-1.7322,7.263,0;-3.0334,5.0092,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;.5,3.7604,0;-.5,3.7604,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;
Duplicates	CHEMBL101160_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p0.sdf