CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194945 (108133)

Formula C₁₀H₁₁NO

MW 161.2

InChIKey VSWGLJOQFUMFOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.4849

PSA 25.02

MR 49.7567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.51123

PM7_Total_Energy_ev -1857.65464

PM7_Electronic_Energy_ev -10115.9809

PM7_Dipole_Debye 2.43758

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 200.67

PM7_COSMO_Volue_cubic_ang 201.52

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -4.14

PM7_Electronigativity_ev 4.14

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 2.091215226939971

OPENEYE_Name 5-methoxy-2-methyl-1~{H}-indole

SMILES c1cc(cc2c1[nH]c(c2)C)OC

Canonical_SMILES COc1ccc2c(c1)cc([nH]2)C

InChI 1/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3

InChI_3D 1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3

AuxInfo 1/0/N:9,10,2,1,4,3,8,5,7,6,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;s6s8;s7s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;

Duplicates ChEBI194945

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194945.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194945.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194945.sdf

Formula	C₁₀H₁₁NO
MW	161.2
InChIKey	VSWGLJOQFUMFOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.4849
PSA	25.02
MR	49.7567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.51123
PM7_Total_Energy_ev	-1857.65464
PM7_Electronic_Energy_ev	-10115.9809
PM7_Dipole_Debye	2.43758
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	200.67
PM7_COSMO_Volue_cubic_ang	201.52
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-4.14
PM7_Electronigativity_ev	4.14
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	2.091215226939971
OPENEYE_Name	5-methoxy-2-methyl-1~{H}-indole
SMILES	c1cc(cc2c1[nH]c(c2)C)OC
Canonical_SMILES	COc1ccc2c(c1)cc([nH]2)C
InChI	1/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
InChI_3D	1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
AuxInfo	1/0/N:9,10,2,1,4,3,8,5,7,6,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;s6s8;s7s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;
Duplicates	ChEBI194945
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194945.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194945.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194945.sdf