CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190147 (2532319)

Formula C₁₂H₁₄N₂O

MW 202.26

InChIKey YFZREQOQXZREOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.8801

PSA 25.24

MR 61.0975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.09085

PM7_Total_Energy_ev -2330.04685

PM7_Electronic_Energy_ev -14642.52333

PM7_Dipole_Debye 6.30541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 238.7

PM7_COSMO_Volue_cubic_ang 252.72

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.2602727272727274

OPENEYE_Name ~{N},~{N},1-trimethylindole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2C)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1cn(c2c1cccc2)C)C

InChI 1/C12H14N2O/c1-13(2)12(15)10-8-14(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3

InChI_3D 1S/C12H14N2O/c1-13(2)12(15)10-8-14(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3

AuxInfo 1/0/N:11,12,10,1,2,3,4,5,6,7,8,9,14,13,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;s5s8s10;s9s11s12;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.0028,2.268,0;4.6501,-.7284,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.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;4.2785,-.3938,0;5.0216,-1.063,0;4.9847,-.3569,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;

Duplicates CHEMBL5190147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190147.sdf

Formula	C₁₂H₁₄N₂O
MW	202.26
InChIKey	YFZREQOQXZREOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.8801
PSA	25.24
MR	61.0975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.09085
PM7_Total_Energy_ev	-2330.04685
PM7_Electronic_Energy_ev	-14642.52333
PM7_Dipole_Debye	6.30541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	238.7
PM7_COSMO_Volue_cubic_ang	252.72
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.2602727272727274
OPENEYE_Name	~{N},~{N},1-trimethylindole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1cn(c2c1cccc2)C)C
InChI	1/C12H14N2O/c1-13(2)12(15)10-8-14(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3
InChI_3D	1S/C12H14N2O/c1-13(2)12(15)10-8-14(3)11-7-5-4-6-9(10)11/h4-8H,1-3H3
AuxInfo	1/0/N:11,12,10,1,2,3,4,5,6,7,8,9,14,13,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;s5s8s10;s9s11s12;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.0028,2.268,0;4.6501,-.7284,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.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;4.2785,-.3938,0;5.0216,-1.063,0;4.9847,-.3569,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;
Duplicates	CHEMBL5190147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190147.sdf