CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17840 (6665)

Formula C₈H₇NO

MW 133.15

InChIKey PCKPVGOLPKLUHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.8735

PSA 36.02

MR 40.3217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.09197

PM7_Total_Energy_ev -1557.72306

PM7_Electronic_Energy_ev -7479.38762

PM7_Dipole_Debye 2.82164

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 160.89

PM7_COSMO_Volue_cubic_ang 156.18

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.1735

PM7_Electronigativity_ev 4.1735

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.1737304692374892

OPENEYE_Name 1~{H}-indol-3-ol

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

Canonical_SMILES Oc1c[nH]c2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;3.4918,-1.3676,0;

Duplicates ChEBI17840;ChEBI51628_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17840.sdf

Formula	C₈H₇NO
MW	133.15
InChIKey	PCKPVGOLPKLUHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.8735
PSA	36.02
MR	40.3217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.09197
PM7_Total_Energy_ev	-1557.72306
PM7_Electronic_Energy_ev	-7479.38762
PM7_Dipole_Debye	2.82164
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	160.89
PM7_COSMO_Volue_cubic_ang	156.18
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.1735
PM7_Electronigativity_ev	4.1735
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.1737304692374892
OPENEYE_Name	1~{H}-indol-3-ol
SMILES	c1ccc2c(c1)c(c[nH]2)O
Canonical_SMILES	Oc1c[nH]c2c1cccc2
InChI	1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
InChI_3D	1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;3.4918,-1.3676,0;
Duplicates	ChEBI17840;ChEBI51628_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17840.sdf