CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14136_s0 (11830)

Formula C₁₄H₂₆O₄

MW 258.36

InChIKey FLYJSXDJKBHQAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 2.9812

PSA 55.76

MR 71.2188

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.6646

PM7_Total_Energy_ev -3253.08608

PM7_Electronic_Energy_ev -23226.13286

PM7_Dipole_Debye 1.9405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev 0.482

PM7_COSMO_Area_square_ang 312.26

PM7_COSMO_Volue_cubic_ang 343.21

PM7_Electron_Affinity_ev -0.482

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 11.063

PM7_Global_Hardness_ev 5.5315

PM7_Global_Softness_ev 0.18078278947844165

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.382875

PM7_Electrophilicity_ev 2.3047500903913947

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

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

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

InChI 1/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3

InChI_3D 1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11-,12+,13-/m1/s1

AuxInfo 1/0/N:9,10,8,11,2,3,4,12,13,5,14,6,7,1,16,15,18,17/E:(1,2)/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s5;;;;;s6s9s10;s11s12;d1;s14;s1s7;s1s12;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;/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;-3.5748,1.0198,0;-2.7659,2.1799,0;1.2176,7.2858,0;.5373,5.4051,0;-2.5903,1.1954,0;.8775,6.3454,0;-1.4316,5.0539,0;-.0629,6.6856,0;-1.1275,3.3488,0;.1971,4.4647,0;.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;-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;1.6878,7.1157,0;.7475,7.4559,0;1.3877,7.756,0;.0671,5.5752,0;1.0075,5.235,0;-2.5025,.7032,0;1.3476,6.1754,0;-.1507,7.1778,0;

Duplicates DB14136_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14136_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14136_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14136_s0.sdf

Formula	C₁₄H₂₆O₄
MW	258.36
InChIKey	FLYJSXDJKBHQAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	2.9812
PSA	55.76
MR	71.2188
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.6646
PM7_Total_Energy_ev	-3253.08608
PM7_Electronic_Energy_ev	-23226.13286
PM7_Dipole_Debye	1.9405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	0.482
PM7_COSMO_Area_square_ang	312.26
PM7_COSMO_Volue_cubic_ang	343.21
PM7_Electron_Affinity_ev	-0.482
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	11.063
PM7_Global_Hardness_ev	5.5315
PM7_Global_Softness_ev	0.18078278947844165
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.382875
PM7_Electrophilicity_ev	2.3047500903913947
OPENEYE_Name	[(2~{R})-2-hydroxypropyl] [(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] carbonate
SMILES	C(=O)(OC1CC(CCC1C(C)C)C)OCC(C)O
Canonical_SMILES	C[C@H](COC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O
InChI	1/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3
InChI_3D	1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11-,12+,13-/m1/s1
AuxInfo	1/0/N:9,10,8,11,2,3,4,12,13,5,14,6,7,1,16,15,18,17/E:(1,2)/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s5;;;;;s6s9s10;s11s12;d1;s14;s1s7;s1s12;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s16;/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;-3.5748,1.0198,0;-2.7659,2.1799,0;1.2176,7.2858,0;.5373,5.4051,0;-2.5903,1.1954,0;.8775,6.3454,0;-1.4316,5.0539,0;-.0629,6.6856,0;-1.1275,3.3488,0;.1971,4.4647,0;.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;-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;1.6878,7.1157,0;.7475,7.4559,0;1.3877,7.756,0;.0671,5.5752,0;1.0075,5.235,0;-2.5025,.7032,0;1.3476,6.1754,0;-.1507,7.1778,0;
Duplicates	DB14136_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14136_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14136_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14136_s0.sdf