CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177723 (93981)

Formula C₁₂H₁₄N₂O

MW 202.26

InChIKey YRFPBFOOZPGAAH-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.2374

PSA 44.89

MR 60.6874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.71302

PM7_Total_Energy_ev -2330.67786

PM7_Electronic_Energy_ev -14032.69633

PM7_Dipole_Debye 4.55736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 245.33

PM7_COSMO_Volue_cubic_ang 253.46

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.20088343780135

OPENEYE_Name 3-(1~{H}-indol-3-yl)-~{N}-methyl-propanamide

SMILES c1ccc2c(c1)c(c[nH]2)CCC(=O)NC

Canonical_SMILES CNC(=O)CCc1c[nH]c2c1cccc2

InChI 1/C12H14N2O/c1-13-12(15)7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H14N2O/c1-13-12(15)7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)

AuxInfo 1/1/N:10,1,2,3,4,11,12,5,7,6,8,9,14,13,15/F:m/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8;s9s10;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;/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;3.6207,-3.1657,0;4.9078,-4.3247,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.9515,-3.9088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.9334,-3.0021,0;

Duplicates ChEBI177723

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177723.sdf

Formula	C₁₂H₁₄N₂O
MW	202.26
InChIKey	YRFPBFOOZPGAAH-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.2374
PSA	44.89
MR	60.6874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.71302
PM7_Total_Energy_ev	-2330.67786
PM7_Electronic_Energy_ev	-14032.69633
PM7_Dipole_Debye	4.55736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	245.33
PM7_COSMO_Volue_cubic_ang	253.46
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.20088343780135
OPENEYE_Name	3-(1~{H}-indol-3-yl)-~{N}-methyl-propanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CCC(=O)NC
Canonical_SMILES	CNC(=O)CCc1c[nH]c2c1cccc2
InChI	1/C12H14N2O/c1-13-12(15)7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H14N2O/c1-13-12(15)7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)
AuxInfo	1/1/N:10,1,2,3,4,11,12,5,7,6,8,9,14,13,15/F:m/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8;s9s10;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;/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;3.6207,-3.1657,0;4.9078,-4.3247,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.9515,-3.9088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.9334,-3.0021,0;
Duplicates	ChEBI177723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177723.sdf