CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11201 (9067)

Formula C₁₇H₂₄O₃

MW 276.37

InChIKey SJOXEWUZWQYCGL-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 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.0098

PSA 46.53

MR 80.8935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.43065

PM7_Total_Energy_ev -3299.24009

PM7_Electronic_Energy_ev -24936.46249

PM7_Dipole_Debye 3.29913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 315.1

PM7_COSMO_Volue_cubic_ang 358.74

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.8785482216142273

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

SMILES c1ccc(c(c1)C(=O)OC2CC(CCC2C(C)C)C)O

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccccc1O)C(C)C

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

InChI_3D 1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3/t12-,13+,16-/m1/s1

AuxInfo 1/0/N:15,16,14,1,2,3,4,8,9,10,17,11,12,5,6,13,7,19,18,20/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s8s10;s9;s10s12;s11;;;s12s15s16;d7;s6;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;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;2.3856,2.3732,0;4.5961,6.1322,0;3.6106,5.9624,0;4.8957,4.4232,0;5.2404,5.3674,0;3.2659,5.0182,0;3.9067,4.2437,0;6.756,4.4924,0;1.2504,5.0331,0;.8884,6.4002,0;1.753,5.8976,0;3.2502,1.8707,0;0,3.0104,0;2.3886,3.3732,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0292,6.3822,0;4.4261,6.6024,0;3.6121,6.4624,0;3.1184,6.0502,0;4.8972,3.9232,0;5.3882,4.3368,0;5.5615,5.7507,0;2.9426,4.6367,0;4.0782,3.7741,0;7.006,4.9254,0;6.5059,4.0594,0;7.189,4.2424,0;1.6827,4.7818,0;.8181,5.2844,0;.9991,4.6008,0;1.1397,6.8325,0;.6371,5.9679,0;.4561,6.6515,0;2.0042,6.3299,0;-.433,3.2604,0;

Duplicates DB11201

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11201.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11201.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11201.sdf

Formula	C₁₇H₂₄O₃
MW	276.37
InChIKey	SJOXEWUZWQYCGL-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	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.0098
PSA	46.53
MR	80.8935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.43065
PM7_Total_Energy_ev	-3299.24009
PM7_Electronic_Energy_ev	-24936.46249
PM7_Dipole_Debye	3.29913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	315.1
PM7_COSMO_Volue_cubic_ang	358.74
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.8785482216142273
OPENEYE_Name	[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] 2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)OC2CC(CCC2C(C)C)C)O
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccccc1O)C(C)C
InChI	1/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3
InChI_3D	1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3/t12-,13+,16-/m1/s1
AuxInfo	1/0/N:15,16,14,1,2,3,4,8,9,10,17,11,12,5,6,13,7,19,18,20/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s8s10;s9;s10s12;s11;;;s12s15s16;d7;s6;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;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;2.3856,2.3732,0;4.5961,6.1322,0;3.6106,5.9624,0;4.8957,4.4232,0;5.2404,5.3674,0;3.2659,5.0182,0;3.9067,4.2437,0;6.756,4.4924,0;1.2504,5.0331,0;.8884,6.4002,0;1.753,5.8976,0;3.2502,1.8707,0;0,3.0104,0;2.3886,3.3732,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0292,6.3822,0;4.4261,6.6024,0;3.6121,6.4624,0;3.1184,6.0502,0;4.8972,3.9232,0;5.3882,4.3368,0;5.5615,5.7507,0;2.9426,4.6367,0;4.0782,3.7741,0;7.006,4.9254,0;6.5059,4.0594,0;7.189,4.2424,0;1.6827,4.7818,0;.8181,5.2844,0;.9991,4.6008,0;1.1397,6.8325,0;.6371,5.9679,0;.4561,6.6515,0;2.0042,6.3299,0;-.433,3.2604,0;
Duplicates	DB11201
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11201.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11201.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11201.sdf