CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188999_t0 (103273)

Formula C₈H₇NO₂

MW 149.15

InChIKey KAZWRYIEJRERSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.2177

PSA 49.66

MR 44.1768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.33934

PM7_Total_Energy_ev -1852.48825

PM7_Electronic_Energy_ev -8945.48568

PM7_Dipole_Debye 3.64261

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -1.784

PM7_COSMO_Area_square_ang 170.52

PM7_COSMO_Volue_cubic_ang 168.95

PM7_Electron_Affinity_ev 1.784

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.82

PM7_Electronigativity_ev 5.82

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 4.196283448959366

OPENEYE_Name 6-hydroxy-2,3-dihydroindol-5-one

SMILES C1=C2C(=NCC2)C=C(C1=O)O

Canonical_SMILES O=C1C=C2CCN=C2C=C1O

InChI 1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,11H,1-2H2

InChI_3D 1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,11H,1-2H2

AuxInfo 1/0/N:7,8,1,2,3,5,6,4,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;d2;s2s3;s1s4;s3;s7;d5s8;d6;s4;s1;s2;s7;s7;s8;s8;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.2998,1.252,0;

Duplicates ChEBI188999_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t0.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	KAZWRYIEJRERSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.2177
PSA	49.66
MR	44.1768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.33934
PM7_Total_Energy_ev	-1852.48825
PM7_Electronic_Energy_ev	-8945.48568
PM7_Dipole_Debye	3.64261
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-1.784
PM7_COSMO_Area_square_ang	170.52
PM7_COSMO_Volue_cubic_ang	168.95
PM7_Electron_Affinity_ev	1.784
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.82
PM7_Electronigativity_ev	5.82
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	4.196283448959366
OPENEYE_Name	6-hydroxy-2,3-dihydroindol-5-one
SMILES	C1=C2C(=NCC2)C=C(C1=O)O
Canonical_SMILES	O=C1C=C2CCN=C2C=C1O
InChI	1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,11H,1-2H2
InChI_3D	1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,11H,1-2H2
AuxInfo	1/0/N:7,8,1,2,3,5,6,4,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;d2;s2s3;s1s4;s3;s7;d5s8;d6;s4;s1;s2;s7;s7;s8;s8;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.2998,1.252,0;
Duplicates	ChEBI188999_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t0.sdf