CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100614_p0 (642)

Formula C₂₂H₃₂N₂O₂

MW 356.51

InChIKey CFPTVYJKMJFLGL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 4.51

logP 4.003

PSA 49.41

MR 111.73

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.86916

PM7_Total_Energy_ev -4097.37699

PM7_Electronic_Energy_ev -35418.86804

PM7_Dipole_Debye 5.48303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 405.22

PM7_COSMO_Volue_cubic_ang 486.52

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.543456526779504

OPENEYE_Name (1~{S},2~{S})-1-acetonyl-~{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)C

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

InChI 1/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/b14-13+/t17-,20+,21-/m0/s1

AuxInfo 1/1/N:17,18,16,20,1,2,3,11,12,4,5,13,7,8,14,19,22,10,6,21,15,9,24,23,26,25/E:(6,7)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;s10;;;s10;s17;s8;s18s20s21;s14s15s19;s9s21;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;4.1411,.3157,0;2.499,.9207,0;2.3292,1.9062,0;1.4725,3.1448,0;0,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;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;.8327,3.9134,0;.866,5.2604,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;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;-.616,5.6934,0;-1.116,4.8274,0;-1.299,5.5104,0;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 CHEMBL100614_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p0.sdf

Formula	C₂₂H₃₂N₂O₂
MW	356.51
InChIKey	CFPTVYJKMJFLGL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	4.51
logP	4.003
PSA	49.41
MR	111.73
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.86916
PM7_Total_Energy_ev	-4097.37699
PM7_Electronic_Energy_ev	-35418.86804
PM7_Dipole_Debye	5.48303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	405.22
PM7_COSMO_Volue_cubic_ang	486.52
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.543456526779504
OPENEYE_Name	(1~{S},2~{S})-1-acetonyl-~{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)C
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)C)/C=C/c1ccccc1)C
InChI	1/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/b14-13+/t17-,20+,21-/m0/s1
AuxInfo	1/1/N:17,18,16,20,1,2,3,11,12,4,5,13,7,8,14,19,22,10,6,21,15,9,24,23,26,25/E:(6,7)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;s10;;;s10;s17;s8;s18s20s21;s14s15s19;s9s21;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;4.1411,.3157,0;2.499,.9207,0;2.3292,1.9062,0;1.4725,3.1448,0;0,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;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;.8327,3.9134,0;.866,5.2604,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;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;-.616,5.6934,0;-1.116,4.8274,0;-1.299,5.5104,0;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	CHEMBL100614_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p0.sdf