CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11552 (9284)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey ZMCBYSBVJIMENC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.0267

PSA 52.32

MR 46.9329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.80219

PM7_Total_Energy_ev -2030.90467

PM7_Electronic_Energy_ev -10577.37066

PM7_Dipole_Debye 1.98589

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 205.86

PM7_COSMO_Volue_cubic_ang 203.12

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.485477591726176

OPENEYE_Name ethyl 3-aminobenzoate

SMILES c1cc(cc(c1)N)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cccc(c1)N

InChI 1/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

InChI_3D 1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,10,11,12/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s6;d7;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;3.25,1.119,0;0,3.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2521,2.619,0;2.75,1.1198,0;3.75,1.1183,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB11552

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11552.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11552.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11552.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	ZMCBYSBVJIMENC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.0267
PSA	52.32
MR	46.9329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.80219
PM7_Total_Energy_ev	-2030.90467
PM7_Electronic_Energy_ev	-10577.37066
PM7_Dipole_Debye	1.98589
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	205.86
PM7_COSMO_Volue_cubic_ang	203.12
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.485477591726176
OPENEYE_Name	ethyl 3-aminobenzoate
SMILES	c1cc(cc(c1)N)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cccc(c1)N
InChI	1/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChI_3D	1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,10,11,12/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s6;d7;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;3.25,1.119,0;0,3.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2521,2.619,0;2.75,1.1198,0;3.75,1.1183,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB11552
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11552.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11552.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11552.sdf