CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12311 (10065)

Formula C₁₃H₁₈N₂O₂

MW 234.3

InChIKey DJKNRCWSXSZACF-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.6372

PSA 58.2

MR 68.2099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.35875

PM7_Total_Energy_ev -2804.01663

PM7_Electronic_Energy_ev -18007.08461

PM7_Dipole_Debye 3.09443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 280.92

PM7_COSMO_Volue_cubic_ang 300.44

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.6441566980158275

OPENEYE_Name 4-acetamido-~{N}-~{tert}-butyl-benzamide

SMILES c1cc(ccc1C(=O)NC(C)(C)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)C(=O)NC(C)(C)C

InChI 1/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)/f/h14-15H

InChI_3D 1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)

AuxInfo 1/1/N:9,10,11,12,1,2,3,4,8,5,6,7,13,14,15,17,16/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;;s10s11s12;s6s8;s7s13;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.2604,0;-1.7321,3.7604,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,3.7604,0;.866,-1.5,0;-.866,-1.5,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;.433,4.0104,0;1.299,-1.25,0;

Duplicates DB12311

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12311.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12311.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12311.sdf

Formula	C₁₃H₁₈N₂O₂
MW	234.3
InChIKey	DJKNRCWSXSZACF-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.6372
PSA	58.2
MR	68.2099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.35875
PM7_Total_Energy_ev	-2804.01663
PM7_Electronic_Energy_ev	-18007.08461
PM7_Dipole_Debye	3.09443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	280.92
PM7_COSMO_Volue_cubic_ang	300.44
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.6441566980158275
OPENEYE_Name	4-acetamido-~{N}-~{tert}-butyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(C)(C)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C(=O)NC(C)(C)C
InChI	1/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)/f/h14-15H
InChI_3D	1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)
AuxInfo	1/1/N:9,10,11,12,1,2,3,4,8,5,6,7,13,14,15,17,16/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;;s10s11s12;s6s8;s7s13;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.2604,0;-1.7321,3.7604,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,3.7604,0;.866,-1.5,0;-.866,-1.5,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;.433,4.0104,0;1.299,-1.25,0;
Duplicates	DB12311
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12311.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12311.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12311.sdf