CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15983 (12701)

Formula C₁₄H₂₆O₃

MW 242.36

InChIKey DXGZIMYAPNIRHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.0269

PSA 35.53

MR 69.668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.7959

PM7_Total_Energy_ev -2957.50158

PM7_Electronic_Energy_ev -21063.29104

PM7_Dipole_Debye 3.24244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev 1.105

PM7_COSMO_Area_square_ang 303.78

PM7_COSMO_Volue_cubic_ang 333.93

PM7_Electron_Affinity_ev -1.105

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 11.214

PM7_Global_Hardness_ev 5.607

PM7_Global_Softness_ev 0.17834849295523453

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.40175

PM7_Electrophilicity_ev 1.8073839843053325

OPENEYE_Name [(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] 2-ethoxyacetate

SMILES C(=O)(COCC)OC1CC(CCC1C(C)C)C

Canonical_SMILES CCOCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChI 1/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3

InChI_3D 1S/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12+,13-/m1/s1

AuxInfo 1/0/N:9,10,11,8,13,2,3,4,12,14,5,6,7,1,15,17,16/E:(2,3)/rA:43cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s5;;;;s1;s9;s6s10s11;d1;s1s7;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.3645,7.3482,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-1.4316,5.0539,0;-2.7202,6.5835,0;-2.5903,1.1954,0;.1971,4.4647,0;-1.1275,3.3488,0;-2.0759,5.8187,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-1.814,4.7318,0;-1.0492,5.3761,0;-3.1026,6.2613,0;-2.3378,6.9056,0;-2.5025,.7032,0;

Duplicates DB15983

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15983.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15983.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15983.sdf

Formula	C₁₄H₂₆O₃
MW	242.36
InChIKey	DXGZIMYAPNIRHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.0269
PSA	35.53
MR	69.668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.7959
PM7_Total_Energy_ev	-2957.50158
PM7_Electronic_Energy_ev	-21063.29104
PM7_Dipole_Debye	3.24244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	1.105
PM7_COSMO_Area_square_ang	303.78
PM7_COSMO_Volue_cubic_ang	333.93
PM7_Electron_Affinity_ev	-1.105
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	11.214
PM7_Global_Hardness_ev	5.607
PM7_Global_Softness_ev	0.17834849295523453
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.40175
PM7_Electrophilicity_ev	1.8073839843053325
OPENEYE_Name	[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] 2-ethoxyacetate
SMILES	C(=O)(COCC)OC1CC(CCC1C(C)C)C
Canonical_SMILES	CCOCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI	1/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3
InChI_3D	1S/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12+,13-/m1/s1
AuxInfo	1/0/N:9,10,11,8,13,2,3,4,12,14,5,6,7,1,15,17,16/E:(2,3)/rA:43cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s5;;;;s1;s9;s6s10s11;d1;s1s7;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.3645,7.3482,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-1.4316,5.0539,0;-2.7202,6.5835,0;-2.5903,1.1954,0;.1971,4.4647,0;-1.1275,3.3488,0;-2.0759,5.8187,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-1.814,4.7318,0;-1.0492,5.3761,0;-3.1026,6.2613,0;-2.3378,6.9056,0;-2.5025,.7032,0;
Duplicates	DB15983
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15983.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15983.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15983.sdf