CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03764 (4047)

Formula C₇H₈O₄

MW 156.14

InChIKey DNBCLSZROQUYQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.2526

PSA 58.92

MR 38.2138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.52668

PM7_Total_Energy_ev -2145.52107

PM7_Electronic_Energy_ev -10079.37719

PM7_Dipole_Debye 1.34663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 179.39

PM7_COSMO_Volue_cubic_ang 175.83

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.378890609990394

OPENEYE_Name 4-hydroperoxy-2-methoxy-phenol

SMILES c1cc(c(cc1OO)OC)O

Canonical_SMILES COc1cc(OO)ccc1O

InChI 1/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3

InChI_3D 1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11/rA:19nCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;;s6s7;s4s9;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;2.164,-1.2544,0;

Duplicates DB03764

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03764.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03764.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03764.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	DNBCLSZROQUYQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.2526
PSA	58.92
MR	38.2138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.52668
PM7_Total_Energy_ev	-2145.52107
PM7_Electronic_Energy_ev	-10079.37719
PM7_Dipole_Debye	1.34663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	179.39
PM7_COSMO_Volue_cubic_ang	175.83
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.378890609990394
OPENEYE_Name	4-hydroperoxy-2-methoxy-phenol
SMILES	c1cc(c(cc1OO)OC)O
Canonical_SMILES	COc1cc(OO)ccc1O
InChI	1/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3
InChI_3D	1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11/rA:19nCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;;s6s7;s4s9;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;2.164,-1.2544,0;
Duplicates	DB03764
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03764.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03764.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03764.sdf