CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194295 (107564)

Formula C₁₅H₁₈N₂O

MW 242.32

InChIKey SHKXEYWAJCICPR-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

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 3.27

logP 3.7597

PSA 44.89

MR 74.5324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.93262

PM7_Total_Energy_ev -2753.61991

PM7_Electronic_Energy_ev -18994.10433

PM7_Dipole_Debye 4.50061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 277.73

PM7_COSMO_Volue_cubic_ang 300.99

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.1595

PM7_Electronigativity_ev 4.1595

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.1634913405026883

OPENEYE_Name ~{N}-(1~{H}-indol-4-yl)cyclohexanecarboxamide

SMILES c1cc2c(cc[nH]2)c(c1)NC(=O)C3CCCCC3

Canonical_SMILES O=C(C1CCCCC1)Nc1cccc2c1cc[nH]2

InChI 1/C15H18N2O/c18-15(11-5-2-1-3-6-11)17-14-8-4-7-13-12(14)9-10-16-13/h4,7-11,16H,1-3,5-6H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H18N2O/c18-15(11-5-2-1-3-6-11)17-14-8-4-7-13-12(14)9-10-16-13/h4,7-11,16H,1-3,5-6H2,(H,17,18)

AuxInfo 1/1/N:10,11,12,1,13,14,2,3,4,5,15,6,7,8,9,16,17,18/E:(2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;s10;s10;s11;s12;s9s13s14;s5s7;s8s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.0012,-1.9973,0;-1.2958,-5.2842,0;-1.6382,-4.3446,0;-.3119,-5.4631,0;-.9902,-3.5762,0;.3361,-4.6947,0;.0003,-3.7473,0;2.6938,1.3169,0;.8675,-1.4978,0;-.8646,-1.4969,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-1.2975,-5.7842,0;-1.7883,-5.3703,0;-2.0714,-4.5944,0;-1.959,-3.9611,0;.1202,-5.7146,0;-.485,-5.9322,0;-1.4231,-3.326,0;-.8199,-3.1061,0;.7707,-4.4475,0;.6558,-5.0792,0;.4931,-3.6627,0;2.8483,1.7924,0;1.3004,-1.748,0;

Duplicates ChEBI194295

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194295.sdf

Formula	C₁₅H₁₈N₂O
MW	242.32
InChIKey	SHKXEYWAJCICPR-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
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	3.27
logP	3.7597
PSA	44.89
MR	74.5324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.93262
PM7_Total_Energy_ev	-2753.61991
PM7_Electronic_Energy_ev	-18994.10433
PM7_Dipole_Debye	4.50061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	277.73
PM7_COSMO_Volue_cubic_ang	300.99
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.1595
PM7_Electronigativity_ev	4.1595
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.1634913405026883
OPENEYE_Name	~{N}-(1~{H}-indol-4-yl)cyclohexanecarboxamide
SMILES	c1cc2c(cc[nH]2)c(c1)NC(=O)C3CCCCC3
Canonical_SMILES	O=C(C1CCCCC1)Nc1cccc2c1cc[nH]2
InChI	1/C15H18N2O/c18-15(11-5-2-1-3-6-11)17-14-8-4-7-13-12(14)9-10-16-13/h4,7-11,16H,1-3,5-6H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H18N2O/c18-15(11-5-2-1-3-6-11)17-14-8-4-7-13-12(14)9-10-16-13/h4,7-11,16H,1-3,5-6H2,(H,17,18)
AuxInfo	1/1/N:10,11,12,1,13,14,2,3,4,5,15,6,7,8,9,16,17,18/E:(2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;s10;s10;s11;s12;s9s13s14;s5s7;s8s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.0012,-1.9973,0;-1.2958,-5.2842,0;-1.6382,-4.3446,0;-.3119,-5.4631,0;-.9902,-3.5762,0;.3361,-4.6947,0;.0003,-3.7473,0;2.6938,1.3169,0;.8675,-1.4978,0;-.8646,-1.4969,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-1.2975,-5.7842,0;-1.7883,-5.3703,0;-2.0714,-4.5944,0;-1.959,-3.9611,0;.1202,-5.7146,0;-.485,-5.9322,0;-1.4231,-3.326,0;-.8199,-3.1061,0;.7707,-4.4475,0;.6558,-5.0792,0;.4931,-3.6627,0;2.8483,1.7924,0;1.3004,-1.748,0;
Duplicates	ChEBI194295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194295.sdf