CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31697 (9689)

Formula C₈H₇NO

MW 133.15

InChIKey JYGFTBXVXVMTGB-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.3192

PSA 29.1

MR 41.7347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.07365

PM7_Total_Energy_ev -1558.73339

PM7_Electronic_Energy_ev -7447.97733

PM7_Dipole_Debye 3.13437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 161.16

PM7_COSMO_Volue_cubic_ang 156.48

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 2.4456076905728463

OPENEYE_Name indolin-2-one

SMILES c1ccc2c(c1)CC(=O)N2

Canonical_SMILES O=C1Cc2c(N1)cccc2

InChI 1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,10/F:m/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;d7;s1;s2;s3;s4;s8;s8;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.8483,1.7924,0;

Duplicates ChEBI31697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31697.sdf

Formula	C₈H₇NO
MW	133.15
InChIKey	JYGFTBXVXVMTGB-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.3192
PSA	29.1
MR	41.7347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.07365
PM7_Total_Energy_ev	-1558.73339
PM7_Electronic_Energy_ev	-7447.97733
PM7_Dipole_Debye	3.13437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	161.16
PM7_COSMO_Volue_cubic_ang	156.48
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	2.4456076905728463
OPENEYE_Name	indolin-2-one
SMILES	c1ccc2c(c1)CC(=O)N2
Canonical_SMILES	O=C1Cc2c(N1)cccc2
InChI	1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,10/F:m/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;d7;s1;s2;s3;s4;s8;s8;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.8483,1.7924,0;
Duplicates	ChEBI31697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31697.sdf