CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180742_t1 (96525)

Formula C₁₇H₁₅NO

MW 249.31

InChIKey YJFFIBDMXBPCGO-UHFFFAOYNA-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 3.5399

PSA 29.43

MR 79.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.95331

PM7_Total_Energy_ev -2770.46586

PM7_Electronic_Energy_ev -17790.64088

PM7_Dipole_Debye 1.36716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 302.58

PM7_COSMO_Volue_cubic_ang 319.11

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 3.215432461103253

OPENEYE_Name (~{N}~{E},~{E})-3-phenyl-~{N}-(2-phenylethylidene)prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)N=CCc2ccccc2

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/h1-12,14H,13H2

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/h1-12,14H,13H2/b12-11+,18-14+

AuxInfo 1/0/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)/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;s14;s15;w16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s14;s15;s16;/rC:;-5.2052,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-4.3406,8.5181,0;-5.2081,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,8.0155,0;-4.3375,6.513,0;0,2.0104,0;-3.4641,7.0104,0;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;-5.6382,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,9.0181,0;-5.6414,6.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,8.2668,0;-4.339,6.013,0;.433,3.2604,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-1.299,3.2604,0;-1.299,6.2604,0;

Duplicates ChEBI180742_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t1.sdf

Formula	C₁₇H₁₅NO
MW	249.31
InChIKey	YJFFIBDMXBPCGO-UHFFFAOYNA-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	3.5399
PSA	29.43
MR	79.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.95331
PM7_Total_Energy_ev	-2770.46586
PM7_Electronic_Energy_ev	-17790.64088
PM7_Dipole_Debye	1.36716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	302.58
PM7_COSMO_Volue_cubic_ang	319.11
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	3.215432461103253
OPENEYE_Name	(~{N}~{E},~{E})-3-phenyl-~{N}-(2-phenylethylidene)prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)N=CCc2ccccc2
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/h1-12,14H,13H2
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/h1-12,14H,13H2/b12-11+,18-14+
AuxInfo	1/0/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)/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;s14;s15;w16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s14;s15;s16;/rC:;-5.2052,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-4.3406,8.5181,0;-5.2081,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,8.0155,0;-4.3375,6.513,0;0,2.0104,0;-3.4641,7.0104,0;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;-5.6382,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,9.0181,0;-5.6414,6.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,8.2668,0;-4.339,6.013,0;.433,3.2604,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-1.299,3.2604,0;-1.299,6.2604,0;
Duplicates	ChEBI180742_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180742_t1.sdf