CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178625 (94733)

Formula C₉H₁₀O

MW 134.18

InChIKey SFBTTWXNCQVIEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.3382

PSA 9.23

MR 43.025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.80161

PM7_Total_Energy_ev -1534.56414

PM7_Electronic_Energy_ev -7744.9929

PM7_Dipole_Debye 1.65715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 178.9

PM7_COSMO_Volue_cubic_ang 180.48

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.467558517699115

OPENEYE_Name 1-methoxy-2-vinyl-benzene

SMILES c1ccc(c(c1)C=C)OC

Canonical_SMILES C=Cc1ccccc1OC

InChI 1/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3

InChI_3D 1S/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3

AuxInfo 1/0/N:7,9,8,1,2,3,4,5,6,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;;s6s9;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;2.1673,1.7489,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI178625

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178625.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	SFBTTWXNCQVIEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.3382
PSA	9.23
MR	43.025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.80161
PM7_Total_Energy_ev	-1534.56414
PM7_Electronic_Energy_ev	-7744.9929
PM7_Dipole_Debye	1.65715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	178.9
PM7_COSMO_Volue_cubic_ang	180.48
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.467558517699115
OPENEYE_Name	1-methoxy-2-vinyl-benzene
SMILES	c1ccc(c(c1)C=C)OC
Canonical_SMILES	C=Cc1ccccc1OC
InChI	1/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3
InChI_3D	1S/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3
AuxInfo	1/0/N:7,9,8,1,2,3,4,5,6,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;;s6s9;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;2.1673,1.7489,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI178625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178625.sdf