CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02273 (2533)

Formula C₁₀H₂₀O

MW 156.27

InChIKey XSNQECSCDATQEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 2.7497

PSA 20.23

MR 50.9098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.19522

PM7_Total_Energy_ev -1794.2193

PM7_Electronic_Energy_ev -10658.033

PM7_Dipole_Debye 1.4527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev 1.059

PM7_COSMO_Area_square_ang 229.23

PM7_COSMO_Volue_cubic_ang 241.89

PM7_Electron_Affinity_ev -1.059

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 11.217

PM7_Global_Hardness_ev 5.6085

PM7_Global_Softness_ev 0.1783007934385308

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.402125

PM7_Electrophilicity_ev 1.8452304760631184

OPENEYE_Name (6~{S})-2,6-dimethyloct-7-en-2-ol

SMILES C=CC(C)CCCC(C)(C)O

Canonical_SMILES C=C[C@H](CCCC(O)(C)C)C

InChI 1/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3

InChI_3D 1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1

AuxInfo 1/0/N:1,3,4,5,2,6,7,8,9,10,11/E:(3,4)/rA:31cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s2s3s7;s4s5s8;s10;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;1,0,0;2.366,.366,0;-1.4641,3.7321,0;-2.8301,3.366,0;-.2321,1.866,0;.634,1.366,0;-1.0981,2.366,0;1.5,.866,0;-1.9641,2.866,0;-2.4641,2,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.116,-.067,0;2.799,.116,0;2.616,.799,0;-1.0311,3.4821,0;-1.8971,3.9821,0;-1.2141,4.1651,0;-2.5801,3.799,0;-3.0801,2.933,0;-3.2631,3.616,0;.0179,2.299,0;-.4821,1.433,0;.384,.933,0;.884,1.799,0;-.8481,2.799,0;-1.3481,1.933,0;1.75,1.299,0;-2.9641,2,0;

Duplicates DB02273

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02273.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02273.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02273.sdf

Formula	C₁₀H₂₀O
MW	156.27
InChIKey	XSNQECSCDATQEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	2.7497
PSA	20.23
MR	50.9098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.19522
PM7_Total_Energy_ev	-1794.2193
PM7_Electronic_Energy_ev	-10658.033
PM7_Dipole_Debye	1.4527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	1.059
PM7_COSMO_Area_square_ang	229.23
PM7_COSMO_Volue_cubic_ang	241.89
PM7_Electron_Affinity_ev	-1.059
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	11.217
PM7_Global_Hardness_ev	5.6085
PM7_Global_Softness_ev	0.1783007934385308
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.402125
PM7_Electrophilicity_ev	1.8452304760631184
OPENEYE_Name	(6~{S})-2,6-dimethyloct-7-en-2-ol
SMILES	C=CC(C)CCCC(C)(C)O
Canonical_SMILES	C=C[C@H](CCCC(O)(C)C)C
InChI	1/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3
InChI_3D	1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1
AuxInfo	1/0/N:1,3,4,5,2,6,7,8,9,10,11/E:(3,4)/rA:31cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s2s3s7;s4s5s8;s10;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;1,0,0;2.366,.366,0;-1.4641,3.7321,0;-2.8301,3.366,0;-.2321,1.866,0;.634,1.366,0;-1.0981,2.366,0;1.5,.866,0;-1.9641,2.866,0;-2.4641,2,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.116,-.067,0;2.799,.116,0;2.616,.799,0;-1.0311,3.4821,0;-1.8971,3.9821,0;-1.2141,4.1651,0;-2.5801,3.799,0;-3.0801,2.933,0;-3.2631,3.616,0;.0179,2.299,0;-.4821,1.433,0;.384,.933,0;.884,1.799,0;-.8481,2.799,0;-1.3481,1.933,0;1.75,1.299,0;-2.9641,2,0;
Duplicates	DB02273
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02273.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02273.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02273.sdf