CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191771 (105525)

Formula C₁₅H₁₈O₂

MW 230.31

InChIKey GCFAUZGWPDYAJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

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 4.49

logP 3.5757

PSA 26.3

MR 69.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.81265

PM7_Total_Energy_ev -2676.15835

PM7_Electronic_Energy_ev -17056.40593

PM7_Dipole_Debye 1.78041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 281.83

PM7_COSMO_Volue_cubic_ang 298.88

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.915

PM7_Global_Hardness_ev 4.4575

PM7_Global_Softness_ev 0.2243409983174425

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.114375

PM7_Electrophilicity_ev 3.006899186763881

OPENEYE_Name cyclohexyl (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2CCCCC2

Canonical_SMILES O=C(OC1CCCCC1)/C=C/c1ccccc1

InChI 1/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2

InChI_3D 1S/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+

AuxInfo 1/0/N:1,10,2,3,11,12,4,5,13,14,7,8,6,15,9,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s10;s11;s12;s13s14;d9;s9s15;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-3.0273,8.2979,0;-3.3702,7.3585,0;-2.0434,8.4764,0;-2.7226,6.5898,0;-1.3957,7.7076,0;-1.7321,6.7604,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-3.0288,8.7979,0;-3.5198,8.3842,0;-3.8033,7.6085,0;-3.6913,6.9752,0;-1.6111,8.7276,0;-2.2162,8.9455,0;-3.1556,6.3398,0;-2.5525,6.1196,0;-.9612,7.4602,0;-1.0758,8.0919,0;-1.2393,6.6755,0;

Duplicates ChEBI191771

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191771.sdf

Formula	C₁₅H₁₈O₂
MW	230.31
InChIKey	GCFAUZGWPDYAJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
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	4.49
logP	3.5757
PSA	26.3
MR	69.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.81265
PM7_Total_Energy_ev	-2676.15835
PM7_Electronic_Energy_ev	-17056.40593
PM7_Dipole_Debye	1.78041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	281.83
PM7_COSMO_Volue_cubic_ang	298.88
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.915
PM7_Global_Hardness_ev	4.4575
PM7_Global_Softness_ev	0.2243409983174425
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.114375
PM7_Electrophilicity_ev	3.006899186763881
OPENEYE_Name	cyclohexyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2CCCCC2
Canonical_SMILES	O=C(OC1CCCCC1)/C=C/c1ccccc1
InChI	1/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2
InChI_3D	1S/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+
AuxInfo	1/0/N:1,10,2,3,11,12,4,5,13,14,7,8,6,15,9,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s10;s11;s12;s13s14;d9;s9s15;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-3.0273,8.2979,0;-3.3702,7.3585,0;-2.0434,8.4764,0;-2.7226,6.5898,0;-1.3957,7.7076,0;-1.7321,6.7604,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-3.0288,8.7979,0;-3.5198,8.3842,0;-3.8033,7.6085,0;-3.6913,6.9752,0;-1.6111,8.7276,0;-2.2162,8.9455,0;-3.1556,6.3398,0;-2.5525,6.1196,0;-.9612,7.4602,0;-1.0758,8.0919,0;-1.2393,6.6755,0;
Duplicates	ChEBI191771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191771.sdf