CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193991 (107331)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey LGJQWYRIGTWZCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.758

PSA 58.92

MR 53.563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.67263

PM7_Total_Energy_ev -2569.72797

PM7_Electronic_Energy_ev -14503.60137

PM7_Dipole_Debye 4.69922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 223.46

PM7_COSMO_Volue_cubic_ang 231.88

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.3264271752085817

OPENEYE_Name 2,4-dimethoxy-6-vinyl-benzene-1,3-diol

SMILES c1c(c(c(c(c1OC)O)OC)O)C=C

Canonical_SMILES COc1cc(C=C)c(c(c1O)OC)O

InChI 1/C10H12O4/c1-4-6-5-7(13-2)9(12)10(14-3)8(6)11/h4-5,11-12H,1H2,2-3H3

InChI_3D 1S/C10H12O4/c1-4-6-5-7(13-2)9(12)10(14-3)8(6)11/h4-5,11-12H,1H2,2-3H3

AuxInfo 1/0/N:7,9,10,8,1,2,3,4,5,6,11,12,13,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s2d7;;;s4;s5;s3s9;s6s10;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/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;1.7313,-1.0038,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.298,-1.2531,0;-2.164,-1.2544,0;-2.1662,.2456,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-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 ChEBI193991

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193991.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	LGJQWYRIGTWZCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.758
PSA	58.92
MR	53.563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.67263
PM7_Total_Energy_ev	-2569.72797
PM7_Electronic_Energy_ev	-14503.60137
PM7_Dipole_Debye	4.69922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	223.46
PM7_COSMO_Volue_cubic_ang	231.88
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.3264271752085817
OPENEYE_Name	2,4-dimethoxy-6-vinyl-benzene-1,3-diol
SMILES	c1c(c(c(c(c1OC)O)OC)O)C=C
Canonical_SMILES	COc1cc(C=C)c(c(c1O)OC)O
InChI	1/C10H12O4/c1-4-6-5-7(13-2)9(12)10(14-3)8(6)11/h4-5,11-12H,1H2,2-3H3
InChI_3D	1S/C10H12O4/c1-4-6-5-7(13-2)9(12)10(14-3)8(6)11/h4-5,11-12H,1H2,2-3H3
AuxInfo	1/0/N:7,9,10,8,1,2,3,4,5,6,11,12,13,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s2d7;;;s4;s5;s3s9;s6s10;s1;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/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;1.7313,-1.0038,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.298,-1.2531,0;-2.164,-1.2544,0;-2.1662,.2456,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-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	ChEBI193991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193991.sdf