CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17828 (6658)

Formula C₈H₇NO₂

MW 149.15

InChIKey PGNRLPTYNKQQDY-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.5791

PSA 56.25

MR 42.3447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.04084

PM7_Total_Energy_ev -1852.74594

PM7_Electronic_Energy_ev -9029.25784

PM7_Dipole_Debye 3.10851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.041

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 170.75

PM7_COSMO_Volue_cubic_ang 167.78

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.041

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.1485

PM7_Electronigativity_ev 4.1485

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.2106682402055235

OPENEYE_Name 1~{H}-indole-2,3-diol

SMILES c1ccc2c(c1)c(c([nH]2)O)O

Canonical_SMILES Oc1[nH]c2c(c1O)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6s8;s7;s8;s1;s2;s3;s4;s9;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,1.7924,0;3.4918,-1.3676,0;4.5358,.9354,0;

Duplicates ChEBI17828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17828.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	PGNRLPTYNKQQDY-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.5791
PSA	56.25
MR	42.3447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.04084
PM7_Total_Energy_ev	-1852.74594
PM7_Electronic_Energy_ev	-9029.25784
PM7_Dipole_Debye	3.10851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.041
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	170.75
PM7_COSMO_Volue_cubic_ang	167.78
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.041
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.1485
PM7_Electronigativity_ev	4.1485
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.2106682402055235
OPENEYE_Name	1~{H}-indole-2,3-diol
SMILES	c1ccc2c(c1)c(c([nH]2)O)O
Canonical_SMILES	Oc1[nH]c2c(c1O)cccc2
InChI	1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H
InChI_3D	1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6s8;s7;s8;s1;s2;s3;s4;s9;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,1.7924,0;3.4918,-1.3676,0;4.5358,.9354,0;
Duplicates	ChEBI17828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17828.sdf