CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101439_t0 (1518)

Formula C₈H₇NO₂

MW 149.15

InChIKey GBLBFWAKNXWFFS-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.8418

PSA 46.26

MR 40.998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.7796

PM7_Total_Energy_ev -1852.5261

PM7_Electronic_Energy_ev -8976.98586

PM7_Dipole_Debye 1.49882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 172.5

PM7_COSMO_Volue_cubic_ang 169.02

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.786589879668521

OPENEYE_Name 5-methyl-1,3-benzoxazol-2-ol

SMILES c1cc2c(cc1C)nc(o2)O

Canonical_SMILES Cc1ccc2c(c1)nc(o2)O

InChI 1/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)/f/h10H

InChI_3D 1S/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,11,10/F:m/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5d7;s6s7;s7;s1;s2;s3;s8;s8;s8;s11;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.5358,.9354,0;

Duplicates CHEMBL101439_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t0.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	GBLBFWAKNXWFFS-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.8418
PSA	46.26
MR	40.998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.7796
PM7_Total_Energy_ev	-1852.5261
PM7_Electronic_Energy_ev	-8976.98586
PM7_Dipole_Debye	1.49882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	172.5
PM7_COSMO_Volue_cubic_ang	169.02
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.786589879668521
OPENEYE_Name	5-methyl-1,3-benzoxazol-2-ol
SMILES	c1cc2c(cc1C)nc(o2)O
Canonical_SMILES	Cc1ccc2c(c1)nc(o2)O
InChI	1/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)/f/h10H
InChI_3D	1S/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,11,10/F:m/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5d7;s6s7;s7;s1;s2;s3;s8;s8;s8;s11;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.5358,.9354,0;
Duplicates	CHEMBL101439_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t0.sdf