CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1390 (325)

Formula C₈H₈O₂

MW 136.15

InChIKey FBTSUTGMWBDAAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.7408

PSA 40.46

MR 40.579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.67738

PM7_Total_Energy_ev -1680.31272

PM7_Electronic_Energy_ev -7788.91019

PM7_Dipole_Debye 1.97223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 171.67

PM7_COSMO_Volue_cubic_ang 168.13

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.4460237135404315

OPENEYE_Name 4-vinylbenzene-1,2-diol

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

Canonical_SMILES C=Cc1ccc(c(c1)O)O

InChI 1/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2

InChI_3D 1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s5;s6;s1;s2;s3;s7;s7;s8;s9;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;-1.735,2.0001,0;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;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI1390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1390.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	FBTSUTGMWBDAAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.7408
PSA	40.46
MR	40.579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.67738
PM7_Total_Energy_ev	-1680.31272
PM7_Electronic_Energy_ev	-7788.91019
PM7_Dipole_Debye	1.97223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	171.67
PM7_COSMO_Volue_cubic_ang	168.13
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.4460237135404315
OPENEYE_Name	4-vinylbenzene-1,2-diol
SMILES	c1cc(c(cc1C=C)O)O
Canonical_SMILES	C=Cc1ccc(c(c1)O)O
InChI	1/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2
InChI_3D	1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s5;s6;s1;s2;s3;s7;s7;s8;s9;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;-1.735,2.0001,0;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;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI1390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1390.sdf