CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194885 (2537535)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey FIIIKMCXRMYOHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.8697

PSA 36.1

MR 56.1962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.62763

PM7_Total_Energy_ev -2180.30027

PM7_Electronic_Energy_ev -12935.83675

PM7_Dipole_Debye 5.69981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 220.82

PM7_COSMO_Volue_cubic_ang 230.45

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 2.395907199234633

OPENEYE_Name ~{N},~{N}-dimethyl-1~{H}-indole-3-carboxamide

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1c[nH]c2c1cccc2)C

InChI 1/C11H12N2O/c1-13(2)11(14)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,1-2H3

InChI_3D 1S/C11H12N2O/c1-13(2)11(14)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14/E:(1,2)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s5s8;s9s10s11;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;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;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;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;2.8483,1.7924,0;

Duplicates CHEMBL5194885

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194885.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	FIIIKMCXRMYOHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.8697
PSA	36.1
MR	56.1962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.62763
PM7_Total_Energy_ev	-2180.30027
PM7_Electronic_Energy_ev	-12935.83675
PM7_Dipole_Debye	5.69981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	220.82
PM7_COSMO_Volue_cubic_ang	230.45
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	2.395907199234633
OPENEYE_Name	~{N},~{N}-dimethyl-1~{H}-indole-3-carboxamide
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1c[nH]c2c1cccc2)C
InChI	1/C11H12N2O/c1-13(2)11(14)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,1-2H3
InChI_3D	1S/C11H12N2O/c1-13(2)11(14)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14/E:(1,2)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s5s8;s9s10s11;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;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;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;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;2.8483,1.7924,0;
Duplicates	CHEMBL5194885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194885.sdf