CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13082 (10844)

Formula C₁₄H₁₈N₂O₂

MW 246.31

InChIKey NGHTXZCKLWZPGK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 1.13

logP 1.8752

PSA 49.41

MR 74.8117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.85242

PM7_Total_Energy_ev -2926.32351

PM7_Electronic_Energy_ev -20522.26057

PM7_Dipole_Debye 4.78997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 269.76

PM7_COSMO_Volue_cubic_ang 310.07

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.0109439124487003

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide

SMILES c1cc(c(c(c1)C)NC(=O)CN2C(=O)CCC2)C

Canonical_SMILES O=C(Nc1c(C)cccc1C)CN1CCCC1=O

InChI 1/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)

AuxInfo 1/1/N:12,13,1,10,2,3,9,11,14,4,5,8,7,6,16,15,18,17/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s4;s5;s8;s7s11s14;s6s8;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;/rC:-.3748,7.8017,0;.4935,7.3055,0;-1.2415,7.3028,0;.495,6.3003,0;-1.24,6.2976,0;-.3717,5.7913,0;-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;1.3633,5.8042,0;-2.1067,5.7989,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;-1.2577,1.2604,0;1.363,4.0439,0;-.3756,8.3017,0;.9257,7.5568,0;-1.6746,7.5528,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.6113,6.2383,0;1.1152,5.3701,0;1.7974,5.5561,0;-2.3561,6.2322,0;-2.5401,5.5495,0;-1.8573,5.3655,0;.9993,2.5434,0;-.0007,2.5418,0;-.8017,3.7906,0;

Duplicates DB13082

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13082.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13082.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13082.sdf

Formula	C₁₄H₁₈N₂O₂
MW	246.31
InChIKey	NGHTXZCKLWZPGK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	1.13
logP	1.8752
PSA	49.41
MR	74.8117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.85242
PM7_Total_Energy_ev	-2926.32351
PM7_Electronic_Energy_ev	-20522.26057
PM7_Dipole_Debye	4.78997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	269.76
PM7_COSMO_Volue_cubic_ang	310.07
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.0109439124487003
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
SMILES	c1cc(c(c(c1)C)NC(=O)CN2C(=O)CCC2)C
Canonical_SMILES	O=C(Nc1c(C)cccc1C)CN1CCCC1=O
InChI	1/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)
AuxInfo	1/1/N:12,13,1,10,2,3,9,11,14,4,5,8,7,6,16,15,18,17/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s4;s5;s8;s7s11s14;s6s8;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;/rC:-.3748,7.8017,0;.4935,7.3055,0;-1.2415,7.3028,0;.495,6.3003,0;-1.24,6.2976,0;-.3717,5.7913,0;-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;1.3633,5.8042,0;-2.1067,5.7989,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;-1.2577,1.2604,0;1.363,4.0439,0;-.3756,8.3017,0;.9257,7.5568,0;-1.6746,7.5528,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.6113,6.2383,0;1.1152,5.3701,0;1.7974,5.5561,0;-2.3561,6.2322,0;-2.5401,5.5495,0;-1.8573,5.3655,0;.9993,2.5434,0;-.0007,2.5418,0;-.8017,3.7906,0;
Duplicates	DB13082
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13082.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13082.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13082.sdf