CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1883 (411)

Formula C₈H₈O

MW 120.15

InChIKey FUGYGGDSWSUORM-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 2

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 1.96

logP 2.0352

PSA 20.23

MR 38.556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.78904

PM7_Total_Energy_ev -1385.17269

PM7_Electronic_Energy_ev -6298.35563

PM7_Dipole_Debye 1.25747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 162.59

PM7_COSMO_Volue_cubic_ang 157.47

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.3450010180995475

OPENEYE_Name 4-vinylphenol

SMILES c1cc(ccc1C=C)O

Canonical_SMILES C=Cc1ccc(cc1)O

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)/rA:17nCCCCCCCCOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;s1;s2;s3;s4;s7;s7;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI1883

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1883.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	FUGYGGDSWSUORM-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	2
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	1.96
logP	2.0352
PSA	20.23
MR	38.556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.78904
PM7_Total_Energy_ev	-1385.17269
PM7_Electronic_Energy_ev	-6298.35563
PM7_Dipole_Debye	1.25747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	162.59
PM7_COSMO_Volue_cubic_ang	157.47
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.3450010180995475
OPENEYE_Name	4-vinylphenol
SMILES	c1cc(ccc1C=C)O
Canonical_SMILES	C=Cc1ccc(cc1)O
InChI	1/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
InChI_3D	1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)/rA:17nCCCCCCCCOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;s1;s2;s3;s4;s7;s7;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI1883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1883.sdf