CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13336 (11075)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey NIQCNGHVCWTJSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

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 1.46

logP 1.2598

PSA 52.6

MR 49.001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.92282

PM7_Total_Energy_ev -2544.11932

PM7_Electronic_Energy_ev -13948.01593

PM7_Dipole_Debye 2.3263

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 219.23

PM7_COSMO_Volue_cubic_ang 226.68

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 9.534

PM7_Global_Hardness_ev 4.767

PM7_Global_Softness_ev 0.20977554017201594

PM7_Chemical_Potential_ev -5.58

PM7_Electronigativity_ev 5.58

PM7_Back_Donation_Energy_ev -1.19175

PM7_Electrophilicity_ev 3.2658275645059787

OPENEYE_Name dimethyl benzene-1,2-dicarboxylate

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

Canonical_SMILES COC(=O)c1ccccc1C(=O)OC

InChI 1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

InChI_3D 1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,5,6,7,8,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;d7;d8;s7s9;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;2.6054,3.4976,0;-1.7321,3.7604,0;2.5995,1.4976,0;.866,4.2604,0;1.7379,3.0001,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates DB13336

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13336.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13336.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13336.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	NIQCNGHVCWTJSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
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	1.46
logP	1.2598
PSA	52.6
MR	49.001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.92282
PM7_Total_Energy_ev	-2544.11932
PM7_Electronic_Energy_ev	-13948.01593
PM7_Dipole_Debye	2.3263
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	219.23
PM7_COSMO_Volue_cubic_ang	226.68
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	9.534
PM7_Global_Hardness_ev	4.767
PM7_Global_Softness_ev	0.20977554017201594
PM7_Chemical_Potential_ev	-5.58
PM7_Electronigativity_ev	5.58
PM7_Back_Donation_Energy_ev	-1.19175
PM7_Electrophilicity_ev	3.2658275645059787
OPENEYE_Name	dimethyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1C(=O)OC
InChI	1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
InChI_3D	1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,5,6,7,8,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;d7;d8;s7s9;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;2.6054,3.4976,0;-1.7321,3.7604,0;2.5995,1.4976,0;.866,4.2604,0;1.7379,3.0001,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	DB13336
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13336.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13336.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13336.sdf