CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01811 (2037)

Formula C₈H₇NO₂

MW 149.15

InChIKey SGNZYJXNUURYCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 0.48

logP 1.5791

PSA 56.25

MR 42.3447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.71137

PM7_Total_Energy_ev -1853.16474

PM7_Electronic_Energy_ev -8988.41041

PM7_Dipole_Debye 3.4616

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 170.96

PM7_COSMO_Volue_cubic_ang 168.75

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 2.4651011029411767

OPENEYE_Name 1~{H}-indole-5,6-diol

SMILES c1c[nH]c2c1cc(c(c2)O)O

Canonical_SMILES Oc1cc2[nH]ccc2cc1O

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

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

AuxInfo 1/0/N:1,4,2,3,5,6,7,8,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;s4s6;s7;s8;s1;s2;s3;s4;s9;s10;s11;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2998,1.252,0;

Duplicates DB01811

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01811.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01811.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01811.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	SGNZYJXNUURYCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	0.48
logP	1.5791
PSA	56.25
MR	42.3447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.71137
PM7_Total_Energy_ev	-1853.16474
PM7_Electronic_Energy_ev	-8988.41041
PM7_Dipole_Debye	3.4616
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	170.96
PM7_COSMO_Volue_cubic_ang	168.75
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	2.4651011029411767
OPENEYE_Name	1~{H}-indole-5,6-diol
SMILES	c1c[nH]c2c1cc(c(c2)O)O
Canonical_SMILES	Oc1cc2[nH]ccc2cc1O
InChI	1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
InChI_3D	1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
AuxInfo	1/0/N:1,4,2,3,5,6,7,8,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;s4s6;s7;s8;s1;s2;s3;s4;s9;s10;s11;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2998,1.252,0;
Duplicates	DB01811
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01811.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01811.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01811.sdf