CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186898 (101379)

Formula C₁₈H₁₆O₂

MW 264.32

InChIKey NQBWNECTZUOWID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 4

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 4.88

logP 3.9564

PSA 26.3

MR 81.851

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.19022

PM7_Total_Energy_ev -3016.15286

PM7_Electronic_Energy_ev -18939.46438

PM7_Dipole_Debye 1.88985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 324.46

PM7_COSMO_Volue_cubic_ang 335.22

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 3.018105558150397

OPENEYE_Name [(~{E})-cinnamyl] (~{E})-3-phenylprop-2-enoate

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

Canonical_SMILES O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1

InChI 1/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2

InChI_3D 1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+

AuxInfo 1/0/N:2,1,5,6,3,4,16,9,10,7,8,14,13,15,18,12,11,17,19,20/E:(3,4)(5,6)(8,9)(10,11)/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;d17;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s18;s18;/rC:;-2.5981,10.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,10.0233,0;-3.4656,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,9.0181,0;-3.4656,9.0181,0;0,2.0104,0;-2.5981,8.5104,0;0,3.0104,0;-2.5981,7.5104,0;-.866,3.5104,0;-1.7321,7.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-2.5981,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2979,10.2739,0;-3.8982,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,8.7694,0;-3.8993,8.7694,0;.433,3.2604,0;-3.0311,7.2604,0;-1.299,3.2604,0;-1.299,7.2604,0;-1.2321,6.0104,0;-2.2321,6.0104,0;

Duplicates ChEBI186898

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186898.sdf

Formula	C₁₈H₁₆O₂
MW	264.32
InChIKey	NQBWNECTZUOWID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	4
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	4.88
logP	3.9564
PSA	26.3
MR	81.851
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.19022
PM7_Total_Energy_ev	-3016.15286
PM7_Electronic_Energy_ev	-18939.46438
PM7_Dipole_Debye	1.88985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	324.46
PM7_COSMO_Volue_cubic_ang	335.22
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	3.018105558150397
OPENEYE_Name	[(~{E})-cinnamyl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCC=Cc2ccccc2
Canonical_SMILES	O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1
InChI	1/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2
InChI_3D	1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+
AuxInfo	1/0/N:2,1,5,6,3,4,16,9,10,7,8,14,13,15,18,12,11,17,19,20/E:(3,4)(5,6)(8,9)(10,11)/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;d17;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s18;s18;/rC:;-2.5981,10.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,10.0233,0;-3.4656,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,9.0181,0;-3.4656,9.0181,0;0,2.0104,0;-2.5981,8.5104,0;0,3.0104,0;-2.5981,7.5104,0;-.866,3.5104,0;-1.7321,7.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-2.5981,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2979,10.2739,0;-3.8982,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,8.7694,0;-3.8993,8.7694,0;.433,3.2604,0;-3.0311,7.2604,0;-1.299,3.2604,0;-1.299,7.2604,0;-1.2321,6.0104,0;-2.2321,6.0104,0;
Duplicates	ChEBI186898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186898.sdf