CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100368 (392)

Formula C₁₉H₂₀N₂O₂

MW 308.38

InChIKey DSBWNMLMARXYRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.0199

PSA 40.62

MR 93.119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.16844

PM7_Total_Energy_ev -3565.94855

PM7_Electronic_Energy_ev -26899.41157

PM7_Dipole_Debye 2.02645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 340.15

PM7_COSMO_Volue_cubic_ang 387.82

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.3406405944890434

OPENEYE_Name (2~{S})-~{N},2-dibenzyl-~{N}-methyl-4-oxo-azetidine-1-carboxamide

SMILES c1ccc(cc1)CC2CC(=O)N2C(=O)N(C)Cc3ccccc3

Canonical_SMILES O=C1C[C@@H](N1C(=O)N(Cc1ccccc1)C)Cc1ccccc1

InChI 1/C19H20N2O2/c1-20(14-16-10-6-3-7-11-16)19(23)21-17(13-18(21)22)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3

InChI_3D 1S/C19H20N2O2/c1-20(14-16-10-6-3-7-11-16)19(23)21-17(13-18(21)22)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,18,15,19,11,12,16,13,14,21,20,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s15;;s11s16;s12;s13s14s16;s14s17s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:1.9807,-3.7706,0;-3.13,3.921,0;1.1158,-3.2686,0;2.8507,-3.2775,0;-2.8789,2.953,0;-2.4214,4.6266,0;1.1209,-2.2634,0;2.8559,-2.2723,0;-1.9093,2.6879,0;-1.4517,4.3615,0;1.991,-1.7602,0;-1.1908,3.3908,0;.0051,.9999,0;1.7157,1.6983,0;;.9999,-.0051,0;2.1725,3.369,0;1.9999,-.0102,0;.4972,2.9293,0;1.005,.9948,0;1.4618,2.6655,0;-.6984,1.7106,0;2.6803,1.4345,0;1.9782,-4.2705,0;-3.6123,4.0529,0;.6818,-3.5171,0;3.2821,-3.5303,0;-3.2348,2.6018,0;-2.549,5.11,0;.6884,-2.0125,0;3.2909,-2.0258,0;-1.7838,2.2039,0;-1.0974,4.7143,0;-.0026,-.5,0;-.5,.0026,0;.9973,-.5051,0;2.5243,3.0137,0;1.8208,3.7244,0;2.5279,3.7208,0;2.4999,-.0128,0;2.0024,.4898,0;.3654,2.447,0;.6291,3.4116,0;

Duplicates CHEMBL100368

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100368.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100368.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100368.sdf

Formula	C₁₉H₂₀N₂O₂
MW	308.38
InChIKey	DSBWNMLMARXYRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.0199
PSA	40.62
MR	93.119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.16844
PM7_Total_Energy_ev	-3565.94855
PM7_Electronic_Energy_ev	-26899.41157
PM7_Dipole_Debye	2.02645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	340.15
PM7_COSMO_Volue_cubic_ang	387.82
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.3406405944890434
OPENEYE_Name	(2~{S})-~{N},2-dibenzyl-~{N}-methyl-4-oxo-azetidine-1-carboxamide
SMILES	c1ccc(cc1)CC2CC(=O)N2C(=O)N(C)Cc3ccccc3
Canonical_SMILES	O=C1C[C@@H](N1C(=O)N(Cc1ccccc1)C)Cc1ccccc1
InChI	1/C19H20N2O2/c1-20(14-16-10-6-3-7-11-16)19(23)21-17(13-18(21)22)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3
InChI_3D	1S/C19H20N2O2/c1-20(14-16-10-6-3-7-11-16)19(23)21-17(13-18(21)22)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,18,15,19,11,12,16,13,14,21,20,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s15;;s11s16;s12;s13s14s16;s14s17s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:1.9807,-3.7706,0;-3.13,3.921,0;1.1158,-3.2686,0;2.8507,-3.2775,0;-2.8789,2.953,0;-2.4214,4.6266,0;1.1209,-2.2634,0;2.8559,-2.2723,0;-1.9093,2.6879,0;-1.4517,4.3615,0;1.991,-1.7602,0;-1.1908,3.3908,0;.0051,.9999,0;1.7157,1.6983,0;;.9999,-.0051,0;2.1725,3.369,0;1.9999,-.0102,0;.4972,2.9293,0;1.005,.9948,0;1.4618,2.6655,0;-.6984,1.7106,0;2.6803,1.4345,0;1.9782,-4.2705,0;-3.6123,4.0529,0;.6818,-3.5171,0;3.2821,-3.5303,0;-3.2348,2.6018,0;-2.549,5.11,0;.6884,-2.0125,0;3.2909,-2.0258,0;-1.7838,2.2039,0;-1.0974,4.7143,0;-.0026,-.5,0;-.5,.0026,0;.9973,-.5051,0;2.5243,3.0137,0;1.8208,3.7244,0;2.5279,3.7208,0;2.4999,-.0128,0;2.0024,.4898,0;.3654,2.447,0;.6291,3.4116,0;
Duplicates	CHEMBL100368
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100368.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100368.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100368.sdf