CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24702 (7465)

Formula C₈H₇NO

MW 133.15

InChIKey NLMQHXUGJIAKTH-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 1.84548

PM7_Total_Energy_ev -1558.03522

PM7_Electronic_Energy_ev -7493.63882

PM7_Dipole_Debye 1.92363

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 160.81

PM7_COSMO_Volue_cubic_ang 157.66

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.159

PM7_Electronigativity_ev 4.159

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.085014585342334

OPENEYE_Name 1~{H}-indol-4-ol

SMILES c1cc2c(cc[nH]2)c(c1)O

Canonical_SMILES Oc1cccc2c1cc[nH]2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;1.3004,-1.748,0;

Duplicates ChEBI24702

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24702.sdf

Formula	C₈H₇NO
MW	133.15
InChIKey	NLMQHXUGJIAKTH-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	1.84548
PM7_Total_Energy_ev	-1558.03522
PM7_Electronic_Energy_ev	-7493.63882
PM7_Dipole_Debye	1.92363
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	160.81
PM7_COSMO_Volue_cubic_ang	157.66
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.159
PM7_Electronigativity_ev	4.159
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.085014585342334
OPENEYE_Name	1~{H}-indol-4-ol
SMILES	c1cc2c(cc[nH]2)c(c1)O
Canonical_SMILES	Oc1cccc2c1cc[nH]2
InChI	1/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H
InChI_3D	1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;1.3004,-1.748,0;
Duplicates	ChEBI24702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24702.sdf