CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193712 (107023)

Formula C₉H₁₀O₃

MW 166.18

InChIKey TXSBFJRIUVWDAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.7494

PSA 49.69

MR 47.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.7479

PM7_Total_Energy_ev -2125.05399

PM7_Electronic_Energy_ev -11050.04507

PM7_Dipole_Debye 3.31612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 196.36

PM7_COSMO_Volue_cubic_ang 200.36

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.406065400843882

OPENEYE_Name 2-methoxy-4-vinyl-benzene-1,3-diol

SMILES c1cc(c(c(c1C=C)O)OC)O

Canonical_SMILES COc1c(O)ccc(c1O)C=C

InChI 1/C9H10O3/c1-3-6-4-5-7(10)9(12-2)8(6)11/h3-5,10-11H,1H2,2H3

InChI_3D 1S/C9H10O3/c1-3-6-4-5-7(10)9(12-2)8(6)11/h3-5,10-11H,1H2,2H3

AuxInfo 1/0/N:7,9,8,1,2,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3d7;;s4;s5;s6s9;s1;s2;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.298,-1.2531,0;2.164,-1.2544,0;2.1662,.2456,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;1.7365,2.5001,0;

Duplicates ChEBI193712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193712.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	TXSBFJRIUVWDAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.7494
PSA	49.69
MR	47.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.7479
PM7_Total_Energy_ev	-2125.05399
PM7_Electronic_Energy_ev	-11050.04507
PM7_Dipole_Debye	3.31612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	196.36
PM7_COSMO_Volue_cubic_ang	200.36
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.406065400843882
OPENEYE_Name	2-methoxy-4-vinyl-benzene-1,3-diol
SMILES	c1cc(c(c(c1C=C)O)OC)O
Canonical_SMILES	COc1c(O)ccc(c1O)C=C
InChI	1/C9H10O3/c1-3-6-4-5-7(10)9(12-2)8(6)11/h3-5,10-11H,1H2,2H3
InChI_3D	1S/C9H10O3/c1-3-6-4-5-7(10)9(12-2)8(6)11/h3-5,10-11H,1H2,2H3
AuxInfo	1/0/N:7,9,8,1,2,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3d7;;s4;s5;s6s9;s1;s2;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.298,-1.2531,0;2.164,-1.2544,0;2.1662,.2456,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;1.7365,2.5001,0;
Duplicates	ChEBI193712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193712.sdf