CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28536_s0 (8269)

Formula C₈H₇NO₂

MW 149.15

InChIKey SGZFJWQQBHYNNF-BGGKNDAXNA-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 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.8101

PSA 49.33

MR 42.8965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.3238

PM7_Total_Energy_ev -1853.71588

PM7_Electronic_Energy_ev -9051.80759

PM7_Dipole_Debye 2.78912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 170.49

PM7_COSMO_Volue_cubic_ang 168.88

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.681413510893122

OPENEYE_Name (3~{S})-3-hydroxyindolin-2-one

SMILES c1ccc2c(c1)C(C(=O)N2)O

Canonical_SMILES O=C1Nc2c([C@@H]1O)cccc2

InChI 1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)/f/h9H

InChI_3D 1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,11,10/F:m/rA:18cCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;d7;s8;s1;s2;s3;s4;s8;s9;s11;/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;3.5598,-.8125,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;2.8483,1.7924,0;3.9928,-.5625,0;

Duplicates ChEBI28536_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28536_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28536_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28536_s0.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	SGZFJWQQBHYNNF-BGGKNDAXNA-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	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.8101
PSA	49.33
MR	42.8965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.3238
PM7_Total_Energy_ev	-1853.71588
PM7_Electronic_Energy_ev	-9051.80759
PM7_Dipole_Debye	2.78912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	170.49
PM7_COSMO_Volue_cubic_ang	168.88
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.681413510893122
OPENEYE_Name	(3~{S})-3-hydroxyindolin-2-one
SMILES	c1ccc2c(c1)C(C(=O)N2)O
Canonical_SMILES	O=C1Nc2c([C@@H]1O)cccc2
InChI	1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)/f/h9H
InChI_3D	1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,11,10/F:m/rA:18cCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;d7;s8;s1;s2;s3;s4;s8;s9;s11;/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;3.5598,-.8125,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;2.8483,1.7924,0;3.9928,-.5625,0;
Duplicates	ChEBI28536_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28536_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28536_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28536_s0.sdf