CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11221 (9072)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey MEZZCSHVIGVWFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.3374

PSA 66.76

MR 66.8545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.95812

PM7_Total_Energy_ev -3062.107

PM7_Electronic_Energy_ev -18999.9027

PM7_Dipole_Debye 6.49061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 260.15

PM7_COSMO_Volue_cubic_ang 279.93

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.916008566064304

OPENEYE_Name (2-hydroxy-4-methoxy-phenyl)-(2-hydroxyphenyl)methanone

SMILES c1ccc(c(c1)C(=O)c2ccc(cc2O)OC)O

Canonical_SMILES COc1ccc(c(c1)O)C(=O)c1ccccc1O

InChI 1/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

InChI_3D 1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

AuxInfo 1/0/N:14,1,2,3,5,6,4,7,10,8,9,11,12,13,16,17,15,18/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s6d7;d5s8;s7d9;s8s9;;d13;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5936,.4924,0;-.8675,1.5027,0;3.4582,-.0102,0;4.3345,1.4874,0;.8675,1.5027,0;2.5995,1.4976,0;4.3286,.4822,0;0,2.0104,0;3.47,2.0002,0;1.735,2.0001,0;5.1836,-1.0242,0;1.7379,3.0001,0;0,3.0104,0;3.4759,3.0001,0;5.1909,-.0242,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1595,.2443,0;-1.3012,1.7514,0;3.4552,-.5102,0;4.7697,1.7335,0;4.6836,-1.0205,0;5.6835,-1.0278,0;5.1799,-1.5241,0;-.433,3.2604,0;3.0444,3.2527,0;

Duplicates DB11221

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11221.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11221.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11221.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	MEZZCSHVIGVWFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.3374
PSA	66.76
MR	66.8545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.95812
PM7_Total_Energy_ev	-3062.107
PM7_Electronic_Energy_ev	-18999.9027
PM7_Dipole_Debye	6.49061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	260.15
PM7_COSMO_Volue_cubic_ang	279.93
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.916008566064304
OPENEYE_Name	(2-hydroxy-4-methoxy-phenyl)-(2-hydroxyphenyl)methanone
SMILES	c1ccc(c(c1)C(=O)c2ccc(cc2O)OC)O
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)c1ccccc1O
InChI	1/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
InChI_3D	1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
AuxInfo	1/0/N:14,1,2,3,5,6,4,7,10,8,9,11,12,13,16,17,15,18/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s6d7;d5s8;s7d9;s8s9;;d13;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5936,.4924,0;-.8675,1.5027,0;3.4582,-.0102,0;4.3345,1.4874,0;.8675,1.5027,0;2.5995,1.4976,0;4.3286,.4822,0;0,2.0104,0;3.47,2.0002,0;1.735,2.0001,0;5.1836,-1.0242,0;1.7379,3.0001,0;0,3.0104,0;3.4759,3.0001,0;5.1909,-.0242,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1595,.2443,0;-1.3012,1.7514,0;3.4552,-.5102,0;4.7697,1.7335,0;4.6836,-1.0205,0;5.6835,-1.0278,0;5.1799,-1.5241,0;-.433,3.2604,0;3.0444,3.2527,0;
Duplicates	DB11221
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11221.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11221.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11221.sdf