CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101439_t1 (1519)

Formula C₈H₇NO₂

MW 149.15

InChIKey GBLBFWAKNXWFFS-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.4295

PSA 46

MR 41.8007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.97396

PM7_Total_Energy_ev -1853.6177

PM7_Electronic_Energy_ev -8989.38706

PM7_Dipole_Debye 5.0817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 172.74

PM7_COSMO_Volue_cubic_ang 169.47

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.695681570494436

OPENEYE_Name 5-methyl-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1C)[nH]c(=O)o2

Canonical_SMILES Cc1ccc2c(c1)[nH]c(=O)o2

InChI 1/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)/f/h9H

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;s5s7;s6s7;d7;s1;s2;s3;s8;s8;s8;s9;/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;2.8483,-.788,0;

Duplicates CHEMBL101439_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t1.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	GBLBFWAKNXWFFS-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.4295
PSA	46
MR	41.8007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.97396
PM7_Total_Energy_ev	-1853.6177
PM7_Electronic_Energy_ev	-8989.38706
PM7_Dipole_Debye	5.0817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	172.74
PM7_COSMO_Volue_cubic_ang	169.47
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.695681570494436
OPENEYE_Name	5-methyl-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1C)[nH]c(=O)o2
Canonical_SMILES	Cc1ccc2c(c1)[nH]c(=O)o2
InChI	1/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)/f/h9H
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;s5s7;s6s7;d7;s1;s2;s3;s8;s8;s8;s9;/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;2.8483,-.788,0;
Duplicates	CHEMBL101439_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101439_t1.sdf