CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09118_s0 (8762)

Formula C₁₄H₁₈O₃

MW 234.29

InChIKey IBLNKMRFIPWSOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.8355

PSA 38.69

MR 67.5328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.61502

PM7_Total_Energy_ev -2847.52448

PM7_Electronic_Energy_ev -18267.59098

PM7_Dipole_Debye 1.61943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 271.41

PM7_COSMO_Volue_cubic_ang 299.49

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.526297704233751

OPENEYE_Name (~{E},3~{S})-1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-pent-1-en-3-ol

SMILES c1cc2c(cc1C=CC(C(C)(C)C)O)OCO2

Canonical_SMILES O[C@H](C(C)(C)C)/C=C/c1ccc2c(c1)OCO2

InChI 1/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3

InChI_3D 1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/t13-/m0/s1

AuxInfo 1/0/N:10,11,12,1,7,2,8,3,9,4,5,6,13,14,17,15,16/E:(1,2,3)/rA:35cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;;;;s8;s10s11s12s13;s5s9;s6s9;s13;s1;s2;s3;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s17;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.732,-1.0082,0;3.2858,-.5036,0;-4.328,-2.5119,0;-2.9615,-2.876,0;-3.9639,-1.1453,0;-2.5974,-1.5094,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-3.0986,-.6441,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-1.7328,-.5082,0;3.6573,-.169,0;3.6574,-.8382,0;-4.5786,-2.0792,0;-4.0774,-2.9445,0;-4.7607,-2.7625,0;-3.3941,-3.1266,0;-2.5288,-2.6254,0;-2.7109,-3.3086,0;-3.5312,-.8947,0;-4.3966,-1.3959,0;-4.2145,-.7127,0;-2.3468,-1.9421,0;-2.8492,-.2108,0;

Duplicates DB09118_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09118_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09118_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09118_s0.sdf

Formula	C₁₄H₁₈O₃
MW	234.29
InChIKey	IBLNKMRFIPWSOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.8355
PSA	38.69
MR	67.5328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.61502
PM7_Total_Energy_ev	-2847.52448
PM7_Electronic_Energy_ev	-18267.59098
PM7_Dipole_Debye	1.61943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	271.41
PM7_COSMO_Volue_cubic_ang	299.49
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.526297704233751
OPENEYE_Name	(~{E},3~{S})-1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-pent-1-en-3-ol
SMILES	c1cc2c(cc1C=CC(C(C)(C)C)O)OCO2
Canonical_SMILES	O[C@H](C(C)(C)C)/C=C/c1ccc2c(c1)OCO2
InChI	1/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3
InChI_3D	1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/t13-/m0/s1
AuxInfo	1/0/N:10,11,12,1,7,2,8,3,9,4,5,6,13,14,17,15,16/E:(1,2,3)/rA:35cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;;;;s8;s10s11s12s13;s5s9;s6s9;s13;s1;s2;s3;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s17;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.732,-1.0082,0;3.2858,-.5036,0;-4.328,-2.5119,0;-2.9615,-2.876,0;-3.9639,-1.1453,0;-2.5974,-1.5094,0;-3.4627,-2.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-3.0986,-.6441,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-1.7328,-.5082,0;3.6573,-.169,0;3.6574,-.8382,0;-4.5786,-2.0792,0;-4.0774,-2.9445,0;-4.7607,-2.7625,0;-3.3941,-3.1266,0;-2.5288,-2.6254,0;-2.7109,-3.3086,0;-3.5312,-.8947,0;-4.3966,-1.3959,0;-4.2145,-.7127,0;-2.3468,-1.9421,0;-2.8492,-.2108,0;
Duplicates	DB09118_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09118_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09118_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09118_s0.sdf