CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07478 (6927)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey QDNPCYCBQFHNJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

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 2.27

logP 2.7648

PSA 40.46

MR 55.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.02334

PM7_Total_Energy_ev -2198.92141

PM7_Electronic_Energy_ev -12099.57809

PM7_Dipole_Debye 1.95708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 217.21

PM7_COSMO_Volue_cubic_ang 224.15

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.478938952110005

OPENEYE_Name 4-phenylbenzene-1,2-diol

SMILES c1ccc(cc1)c2ccc(c(c2)O)O

Canonical_SMILES Oc1ccc(cc1O)c1ccccc1

InChI 1/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H

InChI_3D 1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;-.8697,4.5117,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.0001,5.0156,0;.8743,4.5194,0;-.0043,6.0155,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-1.3034,4.7604,0;1.3024,3.2636,0;-.4384,6.2636,0;1.7388,5.5207,0;

Duplicates DB07478

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07478.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07478.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07478.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	QDNPCYCBQFHNJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
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	2.27
logP	2.7648
PSA	40.46
MR	55.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.02334
PM7_Total_Energy_ev	-2198.92141
PM7_Electronic_Energy_ev	-12099.57809
PM7_Dipole_Debye	1.95708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	217.21
PM7_COSMO_Volue_cubic_ang	224.15
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.478938952110005
OPENEYE_Name	4-phenylbenzene-1,2-diol
SMILES	c1ccc(cc1)c2ccc(c(c2)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1ccccc1
InChI	1/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H
InChI_3D	1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;-.8697,4.5117,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.0001,5.0156,0;.8743,4.5194,0;-.0043,6.0155,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-1.3034,4.7604,0;1.3024,3.2636,0;-.4384,6.2636,0;1.7388,5.5207,0;
Duplicates	DB07478
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07478.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07478.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07478.sdf