CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04838_s0 (5178)

Formula C₁₇H₂₄O₃

MW 276.37

InChIKey WZHCOOQXZCIUNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.478

PSA 46.53

MR 79.5508

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.24443

PM7_Total_Energy_ev -3298.91311

PM7_Electronic_Energy_ev -24730.12931

PM7_Dipole_Debye 3.41578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 315.33

PM7_COSMO_Volue_cubic_ang 367.65

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 9.678

PM7_Global_Hardness_ev 4.839

PM7_Global_Softness_ev 0.20665426741062204

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.20975

PM7_Electrophilicity_ev 2.42850836949783

OPENEYE_Name [(1~{R},5~{R})-3,3,5-trimethylcyclohexyl] (2~{S})-2-hydroxy-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OC2CC(CC(C2)(C)C)C)O

Canonical_SMILES C[C@H]1C[C@@H](OC(=O)[C@H](c2ccccc2)O)CC(C1)(C)C

InChI 1/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3

InChI_3D 1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3/t12-,14+,15-/m0/s1

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,8,9,10,11,6,12,17,7,13,19,18,20/E:(2,3)(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9;s8s10;s9s10;s11;s13;s13;s6s7;d7;s17;s7s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.5258,7.2008,0;-2.1557,7.7957,0;-1.8561,6.0868,0;-1.1657,7.9693,0;-.866,6.2604,0;-2.506,6.8536,0;-1.761,9.6149,0;-4.019,7.733,0;-3.6295,5.5119,0;0,3.0104,0;.866,4.5104,0;-1,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0928,6.9508,0;-.2037,7.5832,0;-2.1543,8.2957,0;-2.6477,7.885,0;-2.2884,5.8355,0;-1.6846,5.6171,0;-.7319,8.2181,0;-.3735,6.1741,0;-1.2908,9.785,0;-1.9311,10.0851,0;-2.2312,9.4448,0;-3.7677,8.1653,0;-4.2702,7.3008,0;-4.4513,7.9843,0;-4.0129,5.8329,0;-3.2462,5.1909,0;-3.9506,5.1286,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates DB04838_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04838_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04838_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04838_s0.sdf

Formula	C₁₇H₂₄O₃
MW	276.37
InChIKey	WZHCOOQXZCIUNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.478
PSA	46.53
MR	79.5508
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.24443
PM7_Total_Energy_ev	-3298.91311
PM7_Electronic_Energy_ev	-24730.12931
PM7_Dipole_Debye	3.41578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	315.33
PM7_COSMO_Volue_cubic_ang	367.65
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	9.678
PM7_Global_Hardness_ev	4.839
PM7_Global_Softness_ev	0.20665426741062204
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.20975
PM7_Electrophilicity_ev	2.42850836949783
OPENEYE_Name	[(1~{R},5~{R})-3,3,5-trimethylcyclohexyl] (2~{S})-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC2CC(CC(C2)(C)C)C)O
Canonical_SMILES	C[C@H]1C[C@@H](OC(=O)[C@H](c2ccccc2)O)CC(C1)(C)C
InChI	1/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChI_3D	1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3/t12-,14+,15-/m0/s1
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,8,9,10,11,6,12,17,7,13,19,18,20/E:(2,3)(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9;s8s10;s9s10;s11;s13;s13;s6s7;d7;s17;s7s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.5258,7.2008,0;-2.1557,7.7957,0;-1.8561,6.0868,0;-1.1657,7.9693,0;-.866,6.2604,0;-2.506,6.8536,0;-1.761,9.6149,0;-4.019,7.733,0;-3.6295,5.5119,0;0,3.0104,0;.866,4.5104,0;-1,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0928,6.9508,0;-.2037,7.5832,0;-2.1543,8.2957,0;-2.6477,7.885,0;-2.2884,5.8355,0;-1.6846,5.6171,0;-.7319,8.2181,0;-.3735,6.1741,0;-1.2908,9.785,0;-1.9311,10.0851,0;-2.2312,9.4448,0;-3.7677,8.1653,0;-4.2702,7.3008,0;-4.4513,7.9843,0;-4.0129,5.8329,0;-3.2462,5.1909,0;-3.9506,5.1286,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	DB04838_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04838_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04838_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04838_s0.sdf