CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38961_t0 (12570)

Formula C₈H₈O

MW 120.15

InChIKey VEIIEWOTAHXGKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.2153

PSA 20.23

MR 38.1048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.36452

PM7_Total_Energy_ev -1385.19694

PM7_Electronic_Energy_ev -6348.62267

PM7_Dipole_Debye 0.51875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 161.52

PM7_COSMO_Volue_cubic_ang 156.97

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 2.5607288397790056

OPENEYE_Name 1-phenylethenol

SMILES c1ccc(cc1)C(=C)O

Canonical_SMILES OC(=C)c1ccccc1

InChI 1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2

InChI_3D 1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s8;s1;s2;s3;s4;s5;s7;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-.866,4.0104,0;

Duplicates ChEBI38961_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38961_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38961_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38961_t0.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	VEIIEWOTAHXGKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.2153
PSA	20.23
MR	38.1048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.36452
PM7_Total_Energy_ev	-1385.19694
PM7_Electronic_Energy_ev	-6348.62267
PM7_Dipole_Debye	0.51875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	161.52
PM7_COSMO_Volue_cubic_ang	156.97
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	2.5607288397790056
OPENEYE_Name	1-phenylethenol
SMILES	c1ccc(cc1)C(=C)O
Canonical_SMILES	OC(=C)c1ccccc1
InChI	1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2
InChI_3D	1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s8;s1;s2;s3;s4;s5;s7;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-.866,4.0104,0;
Duplicates	ChEBI38961_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38961_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38961_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38961_t0.sdf