CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12475 (10239)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey BKRIRZXWWALTPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 2.9268

PSA 52.6

MR 74.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.13462

PM7_Total_Energy_ev -3335.13505

PM7_Electronic_Energy_ev -20699.88764

PM7_Dipole_Debye 3.06032

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.793

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 302.66

PM7_COSMO_Volue_cubic_ang 318.17

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.793

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 3.4267383627145986

OPENEYE_Name methyl 4-(4-methoxycarbonylphenyl)benzoate

SMILES c1cc(ccc1c2ccc(cc2)C(=O)OC)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)OC

InChI 1/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3

InChI_3D 1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;;;d13;d14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-.866,4.5104,0;.866,-5.5104,0;.866,3.5104,0;-.866,-4.5104,0;-.866,3.5104,0;.866,-4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;

Duplicates DB12475

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12475.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12475.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12475.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	BKRIRZXWWALTPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	2.9268
PSA	52.6
MR	74.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.13462
PM7_Total_Energy_ev	-3335.13505
PM7_Electronic_Energy_ev	-20699.88764
PM7_Dipole_Debye	3.06032
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.793
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	302.66
PM7_COSMO_Volue_cubic_ang	318.17
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.793
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	3.4267383627145986
OPENEYE_Name	methyl 4-(4-methoxycarbonylphenyl)benzoate
SMILES	c1cc(ccc1c2ccc(cc2)C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)OC
InChI	1/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3
InChI_3D	1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;;;d13;d14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-.866,4.5104,0;.866,-5.5104,0;.866,3.5104,0;-.866,-4.5104,0;-.866,3.5104,0;.866,-4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;
Duplicates	DB12475
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12475.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12475.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12475.sdf