CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180399 (96253)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey NJXYTXADXSRFTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.3468

PSA 18.46

MR 49.517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.83106

PM7_Total_Energy_ev -1979.34623

PM7_Electronic_Energy_ev -10677.74821

PM7_Dipole_Debye 0.49973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 210.06

PM7_COSMO_Volue_cubic_ang 212.07

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.179

PM7_Electronigativity_ev 4.179

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.103087789017341

OPENEYE_Name 1,2-dimethoxy-4-vinyl-benzene

SMILES c1cc(c(cc1C=C)OC)OC

Canonical_SMILES COc1cc(C=C)ccc1OC

InChI 1/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3

InChI_3D 1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3

AuxInfo 1/0/N:7,9,10,8,1,2,3,4,5,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;;s5s9;s6s10;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;3.0322,.2444,0;1.7321,-.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates ChEBI180399

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180399.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	NJXYTXADXSRFTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.3468
PSA	18.46
MR	49.517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.83106
PM7_Total_Energy_ev	-1979.34623
PM7_Electronic_Energy_ev	-10677.74821
PM7_Dipole_Debye	0.49973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	210.06
PM7_COSMO_Volue_cubic_ang	212.07
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.179
PM7_Electronigativity_ev	4.179
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.103087789017341
OPENEYE_Name	1,2-dimethoxy-4-vinyl-benzene
SMILES	c1cc(c(cc1C=C)OC)OC
Canonical_SMILES	COc1cc(C=C)ccc1OC
InChI	1/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3
InChI_3D	1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3
AuxInfo	1/0/N:7,9,10,8,1,2,3,4,5,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;;s5s9;s6s10;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;-2.3886,3.3732,0;.866,3.5104,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;3.0322,.2444,0;1.7321,-.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	ChEBI180399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180399.sdf