CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100212 (236)

Formula C₁₉H₂₀N₂O₂

MW 308.38

InChIKey NVQYETKLHIBPLH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.1111

PSA 49.41

MR 93.0247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.13089

PM7_Total_Energy_ev -3566.47581

PM7_Electronic_Energy_ev -26558.37961

PM7_Dipole_Debye 1.61372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 344.33

PM7_COSMO_Volue_cubic_ang 391.89

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 9.394

PM7_Global_Hardness_ev 4.697

PM7_Global_Softness_ev 0.21290185224611455

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.17425

PM7_Electrophilicity_ev 2.359512880562061

OPENEYE_Name (2~{S})-2-benzyl-4-oxo-~{N}-(2-phenylethyl)azetidine-1-carboxamide

SMILES c1ccc(cc1)CC2CC(=O)N2C(=O)NCCc3ccccc3

Canonical_SMILES O=C(N1C(=O)C[C@@H]1Cc1ccccc1)NCCc1ccccc1

InChI 1/C19H20N2O2/c22-18-14-17(13-16-9-5-2-6-10-16)21(18)19(23)20-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,20,23)/f/h20H

InChI_3D 1S/C19H20N2O2/c22-18-14-17(13-16-9-5-2-6-10-16)21(18)19(23)20-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,20,23)/t17-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,18,19,17,15,12,11,16,13,14,21,20,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s15;s11s16;s12;s18;s13s14s16;s14s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s17;s18;s18;s19;s19;s21;/rC:1.9807,-3.7706,0;5.0227,6.1903,0;1.1158,-3.2686,0;2.8507,-3.2775,0;5.2794,5.2238,0;4.0589,6.4568,0;1.1209,-2.2634,0;2.8559,-2.2723,0;4.565,4.5166,0;3.3445,5.7497,0;1.991,-1.7602,0;3.5939,4.776,0;.0051,.9999,0;1.7157,1.6983,0;;.9999,-.0051,0;1.9999,-.0102,0;2.8832,4.0725,0;2.1725,3.369,0;1.005,.9948,0;1.4618,2.6655,0;-.6984,1.7106,0;2.6803,1.4345,0;1.9782,-4.2705,0;5.3781,6.542,0;.6818,-3.5171,0;3.2821,-3.5303,0;5.7619,5.0926,0;3.9326,6.9406,0;.6884,-2.0125,0;3.2909,-2.0258,0;4.6934,4.0334,0;2.8626,5.883,0;-.0026,-.5,0;-.5,.0026,0;.9973,-.5051,0;2.4999,-.0128,0;2.0024,.4898,0;3.235,3.7172,0;2.5315,4.4279,0;2.5243,3.0137,0;1.8208,3.7244,0;.9795,2.7974,0;

Duplicates CHEMBL100212

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100212.sdf

Formula	C₁₉H₂₀N₂O₂
MW	308.38
InChIKey	NVQYETKLHIBPLH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.1111
PSA	49.41
MR	93.0247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.13089
PM7_Total_Energy_ev	-3566.47581
PM7_Electronic_Energy_ev	-26558.37961
PM7_Dipole_Debye	1.61372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	344.33
PM7_COSMO_Volue_cubic_ang	391.89
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	9.394
PM7_Global_Hardness_ev	4.697
PM7_Global_Softness_ev	0.21290185224611455
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.17425
PM7_Electrophilicity_ev	2.359512880562061
OPENEYE_Name	(2~{S})-2-benzyl-4-oxo-~{N}-(2-phenylethyl)azetidine-1-carboxamide
SMILES	c1ccc(cc1)CC2CC(=O)N2C(=O)NCCc3ccccc3
Canonical_SMILES	O=C(N1C(=O)C[C@@H]1Cc1ccccc1)NCCc1ccccc1
InChI	1/C19H20N2O2/c22-18-14-17(13-16-9-5-2-6-10-16)21(18)19(23)20-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,20,23)/f/h20H
InChI_3D	1S/C19H20N2O2/c22-18-14-17(13-16-9-5-2-6-10-16)21(18)19(23)20-12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,20,23)/t17-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,18,19,17,15,12,11,16,13,14,21,20,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s15;s11s16;s12;s18;s13s14s16;s14s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s17;s18;s18;s19;s19;s21;/rC:1.9807,-3.7706,0;5.0227,6.1903,0;1.1158,-3.2686,0;2.8507,-3.2775,0;5.2794,5.2238,0;4.0589,6.4568,0;1.1209,-2.2634,0;2.8559,-2.2723,0;4.565,4.5166,0;3.3445,5.7497,0;1.991,-1.7602,0;3.5939,4.776,0;.0051,.9999,0;1.7157,1.6983,0;;.9999,-.0051,0;1.9999,-.0102,0;2.8832,4.0725,0;2.1725,3.369,0;1.005,.9948,0;1.4618,2.6655,0;-.6984,1.7106,0;2.6803,1.4345,0;1.9782,-4.2705,0;5.3781,6.542,0;.6818,-3.5171,0;3.2821,-3.5303,0;5.7619,5.0926,0;3.9326,6.9406,0;.6884,-2.0125,0;3.2909,-2.0258,0;4.6934,4.0334,0;2.8626,5.883,0;-.0026,-.5,0;-.5,.0026,0;.9973,-.5051,0;2.4999,-.0128,0;2.0024,.4898,0;3.235,3.7172,0;2.5315,4.4279,0;2.5243,3.0137,0;1.8208,3.7244,0;.9795,2.7974,0;
Duplicates	CHEMBL100212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100212.sdf