CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16273 (12966)

Formula C₁₃H₁₁NO₃

MW 229.23

InChIKey LGCMKPRGGJRYGM-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.4231

PSA 69.56

MR 64.7022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.07486

PM7_Total_Energy_ev -2817.1221

PM7_Electronic_Energy_ev -16678.27489

PM7_Dipole_Debye 4.57593

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 249.86

PM7_COSMO_Volue_cubic_ang 262.48

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.7485120658254196

OPENEYE_Name 2-hydroxy-~{N}-(4-hydroxyphenyl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)O)O

Canonical_SMILES Oc1ccc(cc1)NC(=O)c1ccccc1O

InChI 1/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)/f/h14H

InChI_3D 1S/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,10,11,9,12,13,14,16,17,15/E:(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;s9;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;2.6054,3.4976,0;4.3495,4.4976,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;5.217,4.9951,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;-1.3012,1.7514,0;3.4775,5.4976,0;4.7721,3.24,0;1.3057,3.2514,0;5.2184,5.4951,0;-.433,3.2604,0;

Duplicates DB16273

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16273.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16273.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16273.sdf

Formula	C₁₃H₁₁NO₃
MW	229.23
InChIKey	LGCMKPRGGJRYGM-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.4231
PSA	69.56
MR	64.7022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.07486
PM7_Total_Energy_ev	-2817.1221
PM7_Electronic_Energy_ev	-16678.27489
PM7_Dipole_Debye	4.57593
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	249.86
PM7_COSMO_Volue_cubic_ang	262.48
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.7485120658254196
OPENEYE_Name	2-hydroxy-~{N}-(4-hydroxyphenyl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)O)O
Canonical_SMILES	Oc1ccc(cc1)NC(=O)c1ccccc1O
InChI	1/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)/f/h14H
InChI_3D	1S/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,10,11,9,12,13,14,16,17,15/E:(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;s9;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;2.6054,3.4976,0;4.3495,4.4976,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;5.217,4.9951,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;-1.3012,1.7514,0;3.4775,5.4976,0;4.7721,3.24,0;1.3057,3.2514,0;5.2184,5.4951,0;-.433,3.2604,0;
Duplicates	DB16273
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16273.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16273.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16273.sdf