CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13332 (11071)

Formula C₁₂H₂₂O₄

MW 230.3

InChIKey YUXIBTJKHLUKBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 5

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 2.54

logP 2.4532

PSA 52.6

MR 62.368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.42605

PM7_Total_Energy_ev -2953.64695

PM7_Electronic_Energy_ev -17493.73041

PM7_Dipole_Debye 0.07758

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.857

PM7_LUMO_Energy_ev 0.868

PM7_COSMO_Area_square_ang 305.43

PM7_COSMO_Volue_cubic_ang 303.77

PM7_Electron_Affinity_ev -0.868

PM7_Ionization_Energy_ev 10.857

PM7_Energy_Gap_ev 11.725

PM7_Global_Hardness_ev 5.8625

PM7_Global_Softness_ev 0.17057569296375266

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.465625

PM7_Electrophilicity_ev 2.127507910447761

OPENEYE_Name dibutyl butanedioate

SMILES C(=O)(CCC(=O)OCCCC)OCCCC

Canonical_SMILES CCCCOC(=O)CCC(=O)OCCCC

InChI 1/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3

InChI_3D 1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3

AuxInfo 1/0/N:3,4,7,8,9,10,5,6,11,12,1,2,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4;s7;s8;s9;s10;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1.5,-2.5981,0;-4.5,.866,0;3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;2,-3.4641,0;-2.5,.866,0;1,-3.4641,0;-1.5,.866,0;0,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;3,-3.9641,0;3,-2.9641,0;3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,1.366,0;-3.5,.366,0;2,-2.9641,0;2,-3.9641,0;-2.5,1.366,0;-2.5,.366,0;1,-2.9641,0;1,-3.9641,0;-1.5,.366,0;-1.5,1.366,0;0,-2.9641,0;0,-3.9641,0;

Duplicates DB13332

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13332.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13332.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13332.sdf

Formula	C₁₂H₂₂O₄
MW	230.3
InChIKey	YUXIBTJKHLUKBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	5
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	2.54
logP	2.4532
PSA	52.6
MR	62.368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.42605
PM7_Total_Energy_ev	-2953.64695
PM7_Electronic_Energy_ev	-17493.73041
PM7_Dipole_Debye	0.07758
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.857
PM7_LUMO_Energy_ev	0.868
PM7_COSMO_Area_square_ang	305.43
PM7_COSMO_Volue_cubic_ang	303.77
PM7_Electron_Affinity_ev	-0.868
PM7_Ionization_Energy_ev	10.857
PM7_Energy_Gap_ev	11.725
PM7_Global_Hardness_ev	5.8625
PM7_Global_Softness_ev	0.17057569296375266
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.465625
PM7_Electrophilicity_ev	2.127507910447761
OPENEYE_Name	dibutyl butanedioate
SMILES	C(=O)(CCC(=O)OCCCC)OCCCC
Canonical_SMILES	CCCCOC(=O)CCC(=O)OCCCC
InChI	1/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
InChI_3D	1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
AuxInfo	1/0/N:3,4,7,8,9,10,5,6,11,12,1,2,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4;s7;s8;s9;s10;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1.5,-2.5981,0;-4.5,.866,0;3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;2,-3.4641,0;-2.5,.866,0;1,-3.4641,0;-1.5,.866,0;0,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;3,-3.9641,0;3,-2.9641,0;3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,1.366,0;-3.5,.366,0;2,-2.9641,0;2,-3.9641,0;-2.5,1.366,0;-2.5,.366,0;1,-2.9641,0;1,-3.9641,0;-1.5,.366,0;-1.5,1.366,0;0,-2.9641,0;0,-3.9641,0;
Duplicates	DB13332
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13332.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13332.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13332.sdf