CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13802 (11598)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey JSNQSLSBBZFGBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.6857

PSA 49.69

MR 49.4406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.23225

PM7_Total_Energy_ev -2357.77654

PM7_Electronic_Energy_ev -15379.66767

PM7_Dipole_Debye 4.78837

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev 2.27

PM7_COSMO_Area_square_ang 206.09

PM7_COSMO_Volue_cubic_ang 236.31

PM7_Electron_Affinity_ev -2.27

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 11.629

PM7_Global_Hardness_ev 5.8145

PM7_Global_Softness_ev 0.17198383351964916

PM7_Chemical_Potential_ev -3.5445

PM7_Electronigativity_ev 3.5445

PM7_Back_Donation_Energy_ev -1.453625

PM7_Electrophilicity_ev 1.0803577478717001

OPENEYE_Name (6~{S},7~{R})-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

SMILES C1C2CC(C(C1O)(OC2(C)C)C)O

Canonical_SMILES O[C@@H]1C[C@H]2C[C@@H]([C@]1(C)OC2(C)C)O

InChI 1/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3

InChI_3D 1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,7,6,12,13,11/E:(1,2)(4,5)(7,8)(11,12)/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s6;s7;s7;s6s7;s4;s5;s1;s1;s2;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;2.422,0,0;1.211,-.6945,0;0,1.4031,0;2.422,1.4031,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;1.9913,1.3678,0;-.9845,1.2275,0;2.7677,2.3414,0;-.1701,-.4702,0;-.4925,.0863,0;2.9145,.0863,0;2.5921,-.4702,0;1.211,-1.1945,0;-.1729,1.8723,0;2.9142,1.3153,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;3.2055,-1.3654,0;2.3153,-1.821,0;2.9882,-2.0383,0;-1.3066,1.6099,0;3.2605,2.4263,0;

Duplicates DB13802

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13802.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13802.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13802.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	JSNQSLSBBZFGBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.6857
PSA	49.69
MR	49.4406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.23225
PM7_Total_Energy_ev	-2357.77654
PM7_Electronic_Energy_ev	-15379.66767
PM7_Dipole_Debye	4.78837
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	2.27
PM7_COSMO_Area_square_ang	206.09
PM7_COSMO_Volue_cubic_ang	236.31
PM7_Electron_Affinity_ev	-2.27
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	11.629
PM7_Global_Hardness_ev	5.8145
PM7_Global_Softness_ev	0.17198383351964916
PM7_Chemical_Potential_ev	-3.5445
PM7_Electronigativity_ev	3.5445
PM7_Back_Donation_Energy_ev	-1.453625
PM7_Electrophilicity_ev	1.0803577478717001
OPENEYE_Name	(6~{S},7~{R})-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol
SMILES	C1C2CC(C(C1O)(OC2(C)C)C)O
Canonical_SMILES	O[C@@H]1C[C@H]2C[C@@H]([C@]1(C)OC2(C)C)O
InChI	1/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3
InChI_3D	1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,7,6,12,13,11/E:(1,2)(4,5)(7,8)(11,12)/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s6;s7;s7;s6s7;s4;s5;s1;s1;s2;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;2.422,0,0;1.211,-.6945,0;0,1.4031,0;2.422,1.4031,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;1.9913,1.3678,0;-.9845,1.2275,0;2.7677,2.3414,0;-.1701,-.4702,0;-.4925,.0863,0;2.9145,.0863,0;2.5921,-.4702,0;1.211,-1.1945,0;-.1729,1.8723,0;2.9142,1.3153,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;3.2055,-1.3654,0;2.3153,-1.821,0;2.9882,-2.0383,0;-1.3066,1.6099,0;3.2605,2.4263,0;
Duplicates	DB13802
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13802.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13802.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13802.sdf