CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03514 (3794)

Formula C₉H₁₀O₂

MW 150.18

InChIKey YOMSJEATGXXYPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.0438

PSA 29.46

MR 45.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.89698

PM7_Total_Energy_ev -1829.83378

PM7_Electronic_Energy_ev -9213.37788

PM7_Dipole_Debye 1.3677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 190.81

PM7_COSMO_Volue_cubic_ang 190.45

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.2674503342884433

OPENEYE_Name 2-methoxy-4-vinyl-phenol

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

Canonical_SMILES COc1cc(C=C)ccc1O

InChI 1/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

InChI_3D 1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

AuxInfo 1/0/N:7,9,8,1,2,3,4,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s5;s6s9;s1;s2;s3;s7;s7;s8;s9;s9;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;.866,3.5104,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates DB03514

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03514.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03514.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03514.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	YOMSJEATGXXYPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.0438
PSA	29.46
MR	45.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.89698
PM7_Total_Energy_ev	-1829.83378
PM7_Electronic_Energy_ev	-9213.37788
PM7_Dipole_Debye	1.3677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	190.81
PM7_COSMO_Volue_cubic_ang	190.45
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.2674503342884433
OPENEYE_Name	2-methoxy-4-vinyl-phenol
SMILES	c1cc(c(cc1C=C)OC)O
Canonical_SMILES	COc1cc(C=C)ccc1O
InChI	1/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
InChI_3D	1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
AuxInfo	1/0/N:7,9,8,1,2,3,4,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s5;s6s9;s1;s2;s3;s7;s7;s8;s9;s9;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;.866,3.5104,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	DB03514
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03514.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03514.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03514.sdf