CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189003 (103280)

Formula C₉H₉NO₂

MW 163.18

InChIKey VXOSJAYSAUDUOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.5895

PSA 45.39

MR 47.246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.99381

PM7_Total_Energy_ev -2002.90624

PM7_Electronic_Energy_ev -10459.74142

PM7_Dipole_Debye 4.06487

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 188.94

PM7_COSMO_Volue_cubic_ang 191.17

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.345872764829202

OPENEYE_Name 1-methylindole-5,6-diol

SMILES c1cn(c2c1cc(c(c2)O)O)C

Canonical_SMILES Oc1cc2ccn(c2cc1O)C

InChI 1/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h2-5,11-12H,1H3

InChI_3D 1S/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h2-5,11-12H,1H3

AuxInfo 1/0/N:9,1,4,2,3,5,6,7,8,10,11,12/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;;s4s6s9;s7;s8;s1;s2;s3;s4;s9;s9;s9;s11;s12;/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;3.0028,2.268,0;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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.8646,-1.0013,0;-1.2998,1.252,0;

Duplicates ChEBI189003

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189003.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	VXOSJAYSAUDUOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.5895
PSA	45.39
MR	47.246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.99381
PM7_Total_Energy_ev	-2002.90624
PM7_Electronic_Energy_ev	-10459.74142
PM7_Dipole_Debye	4.06487
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	188.94
PM7_COSMO_Volue_cubic_ang	191.17
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.345872764829202
OPENEYE_Name	1-methylindole-5,6-diol
SMILES	c1cn(c2c1cc(c(c2)O)O)C
Canonical_SMILES	Oc1cc2ccn(c2cc1O)C
InChI	1/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h2-5,11-12H,1H3
InChI_3D	1S/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h2-5,11-12H,1H3
AuxInfo	1/0/N:9,1,4,2,3,5,6,7,8,10,11,12/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;;s4s6s9;s7;s8;s1;s2;s3;s4;s9;s9;s9;s11;s12;/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;3.0028,2.268,0;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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.8646,-1.0013,0;-1.2998,1.252,0;
Duplicates	ChEBI189003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189003.sdf