CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01086 (1269)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey BLFLLBZGZJTVJG-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 -69.61442

PM7_Total_Energy_ev -2031.02893

PM7_Electronic_Energy_ev -10538.0338

PM7_Dipole_Debye 3.90615

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 205.93

PM7_COSMO_Volue_cubic_ang 202.88

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.2953934696952136

OPENEYE_Name ethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCC)N

Canonical_SMILES CCOC(=O)c1ccc(cc1)N

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

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

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(3,4)(5,6)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6;d7;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB01086

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01086.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01086.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01086.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	BLFLLBZGZJTVJG-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	-69.61442
PM7_Total_Energy_ev	-2031.02893
PM7_Electronic_Energy_ev	-10538.0338
PM7_Dipole_Debye	3.90615
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	205.93
PM7_COSMO_Volue_cubic_ang	202.88
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.2953934696952136
OPENEYE_Name	ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCC)N
Canonical_SMILES	CCOC(=O)c1ccc(cc1)N
InChI	1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
InChI_3D	1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(3,4)(5,6)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6;d7;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB01086
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01086.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01086.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01086.sdf