CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194613 (107786)

Formula C₇H₅NO₂

MW 135.12

InChIKey QLDQYRDCPNBPII-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

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 1.11

logP 1.1211

PSA 46

MR 36.8347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.38141

PM7_Total_Energy_ev -1701.94779

PM7_Electronic_Energy_ev -7694.27749

PM7_Dipole_Debye 3.47304

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 153.2

PM7_COSMO_Volue_cubic_ang 147.46

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -5.125

PM7_Electronigativity_ev 5.125

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.9942572959416323

OPENEYE_Name 1,2-benzoxazol-3-one

SMILES c1ccc2c(c1)c(=O)[nH]o2

Canonical_SMILES O=c1[nH]oc2c1cccc2

InChI 1/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)/f/h8H

InChI_3D 1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:15nCCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6s8;s1;s2;s3;s4;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;

Duplicates ChEBI194613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194613.sdf

Formula	C₇H₅NO₂
MW	135.12
InChIKey	QLDQYRDCPNBPII-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
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	1.11
logP	1.1211
PSA	46
MR	36.8347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.38141
PM7_Total_Energy_ev	-1701.94779
PM7_Electronic_Energy_ev	-7694.27749
PM7_Dipole_Debye	3.47304
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	153.2
PM7_COSMO_Volue_cubic_ang	147.46
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-5.125
PM7_Electronigativity_ev	5.125
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.9942572959416323
OPENEYE_Name	1,2-benzoxazol-3-one
SMILES	c1ccc2c(c1)c(=O)[nH]o2
Canonical_SMILES	O=c1[nH]oc2c1cccc2
InChI	1/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)/f/h8H
InChI_3D	1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:15nCCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d7;s6s8;s1;s2;s3;s4;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;
Duplicates	ChEBI194613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194613.sdf