CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI239133 (108690)

Formula C₁₃H₁₁NO₂

MW 213.24

InChIKey WKEDVNSFRWHDNR-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.7175

PSA 49.33

MR 62.6792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.00233

PM7_Total_Energy_ev -2521.75352

PM7_Electronic_Energy_ev -14960.82218

PM7_Dipole_Debye 5.13138

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 239.98

PM7_COSMO_Volue_cubic_ang 250.08

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.7955954169797144

OPENEYE_Name 2-hydroxy-~{N}-phenyl-benzamide

SMILES c1ccc(cc1)NC(=O)c2ccccc2O

Canonical_SMILES O=C(c1ccccc1O)Nc1ccccc1

InChI 1/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)/f/h14H

InChI_3D 1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,11,10,12,13,14,16,15/E:(2,3)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;/rC:;-1.7381,6.0105,0;-.8675,.4975,0;.8675,.4975,0;-.875,6.5155,0;-1.738,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,6.0155,0;-.866,4.5104,0;0,2.0104,0;.0059,5.0104,0;-.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;.8734,4.513,0;0,-.5,0;-2.1718,6.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,7.0155,0;-2.1707,4.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,6.2681,0;.433,3.2604,0;1.3057,4.7642,0;

Duplicates ChEBI239133

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000239000-0000239249/ChEBI239133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000239000-0000239249/ChEBI239133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000239000-0000239249/ChEBI239133.sdf

Formula	C₁₃H₁₁NO₂
MW	213.24
InChIKey	WKEDVNSFRWHDNR-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.7175
PSA	49.33
MR	62.6792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.00233
PM7_Total_Energy_ev	-2521.75352
PM7_Electronic_Energy_ev	-14960.82218
PM7_Dipole_Debye	5.13138
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	239.98
PM7_COSMO_Volue_cubic_ang	250.08
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.7955954169797144
OPENEYE_Name	2-hydroxy-~{N}-phenyl-benzamide
SMILES	c1ccc(cc1)NC(=O)c2ccccc2O
Canonical_SMILES	O=C(c1ccccc1O)Nc1ccccc1
InChI	1/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)/f/h14H
InChI_3D	1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,11,10,12,13,14,16,15/E:(2,3)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;/rC:;-1.7381,6.0105,0;-.8675,.4975,0;.8675,.4975,0;-.875,6.5155,0;-1.738,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,6.0155,0;-.866,4.5104,0;0,2.0104,0;.0059,5.0104,0;-.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;.8734,4.513,0;0,-.5,0;-2.1718,6.2592,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,7.0155,0;-2.1707,4.7598,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,6.2681,0;.433,3.2604,0;1.3057,4.7642,0;
Duplicates	ChEBI239133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000239000-0000239249/ChEBI239133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000239000-0000239249/ChEBI239133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000239000-0000239249/ChEBI239133.sdf