CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180742_t0 (96524)

Formula C₁₇H₁₅NO

MW 249.31

InChIKey DAZFHZLCFLDNPG-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.8778

PSA 29.1

MR 78.7607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.3966

PM7_Total_Energy_ev -2771.09385

PM7_Electronic_Energy_ev -17775.59581

PM7_Dipole_Debye 3.57432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 304.61

PM7_COSMO_Volue_cubic_ang 322.88

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.9494010176883934

OPENEYE_Name (~{E})-3-phenyl-~{N}-[(~{Z})-styryl]prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)NC=Cc2ccccc2

Canonical_SMILES O=C(/C=C/c1ccccc1)N/C=Cc1ccccc1

InChI 1/C17H15NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-14H,(H,18,19)/f/h18H

InChI_3D 1S/C17H15NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-14H,(H,18,19)/b12-11+,14-13-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,15,14,16,11,12,17,18,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s18;/rC:;-2.5981,9.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,9.0233,0;-3.4656,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,8.0181,0;-3.4656,8.0181,0;0,2.0104,0;-2.5981,7.5104,0;0,3.0104,0;-2.5981,6.5104,0;-.866,3.5104,0;-1.7321,6.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-2.5981,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2979,9.2739,0;-3.8982,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,7.7694,0;-3.8993,7.7694,0;.433,3.2604,0;-3.0311,6.2604,0;-1.299,3.2604,0;-1.299,6.2604,0;-2.1651,4.7604,0;

Duplicates ChEBI180742_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t0.sdf

Formula	C₁₇H₁₅NO
MW	249.31
InChIKey	DAZFHZLCFLDNPG-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.8778
PSA	29.1
MR	78.7607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.3966
PM7_Total_Energy_ev	-2771.09385
PM7_Electronic_Energy_ev	-17775.59581
PM7_Dipole_Debye	3.57432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	304.61
PM7_COSMO_Volue_cubic_ang	322.88
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.9494010176883934
OPENEYE_Name	(~{E})-3-phenyl-~{N}-[(~{Z})-styryl]prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)NC=Cc2ccccc2
Canonical_SMILES	O=C(/C=C/c1ccccc1)N/C=Cc1ccccc1
InChI	1/C17H15NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-14H,(H,18,19)/f/h18H
InChI_3D	1S/C17H15NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-14H,(H,18,19)/b12-11+,14-13-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,15,14,16,11,12,17,18,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s18;/rC:;-2.5981,9.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,9.0233,0;-3.4656,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,8.0181,0;-3.4656,8.0181,0;0,2.0104,0;-2.5981,7.5104,0;0,3.0104,0;-2.5981,6.5104,0;-.866,3.5104,0;-1.7321,6.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-2.5981,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2979,9.2739,0;-3.8982,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,7.7694,0;-3.8993,7.7694,0;.433,3.2604,0;-3.0311,6.2604,0;-1.299,3.2604,0;-1.299,6.2604,0;-2.1651,4.7604,0;
Duplicates	ChEBI180742_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t0.sdf