CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179552_s0 (95525)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey SRPFYGUVQUDURC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 1.8646

PSA 40.46

MR 52.1096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.88875

PM7_Total_Energy_ev -2089.52549

PM7_Electronic_Energy_ev -12550.88477

PM7_Dipole_Debye 3.08386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev 1.139

PM7_COSMO_Area_square_ang 235.59

PM7_COSMO_Volue_cubic_ang 252.98

PM7_Electron_Affinity_ev -1.139

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 11.106

PM7_Global_Hardness_ev 5.553

PM7_Global_Softness_ev 0.18008283810552855

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -1.38825

PM7_Electrophilicity_ev 1.7543126238069513

OPENEYE_Name (6~{S})-2,6-dimethyloct-7-ene-2,6-diol

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

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

InChI 1/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3

InChI_3D 1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3/t10-/m1/s1

AuxInfo 1/0/N:1,4,5,3,2,6,8,7,10,9,12,11/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s2s3s7;s4s5s8;s9;s10;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/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;2,1.7321,0;-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;2.5,1.7321,0;-2.9641,2,0;

Duplicates ChEBI179552_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179552_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179552_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179552_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	SRPFYGUVQUDURC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	1.8646
PSA	40.46
MR	52.1096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.88875
PM7_Total_Energy_ev	-2089.52549
PM7_Electronic_Energy_ev	-12550.88477
PM7_Dipole_Debye	3.08386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	1.139
PM7_COSMO_Area_square_ang	235.59
PM7_COSMO_Volue_cubic_ang	252.98
PM7_Electron_Affinity_ev	-1.139
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	11.106
PM7_Global_Hardness_ev	5.553
PM7_Global_Softness_ev	0.18008283810552855
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-1.38825
PM7_Electrophilicity_ev	1.7543126238069513
OPENEYE_Name	(6~{S})-2,6-dimethyloct-7-ene-2,6-diol
SMILES	C=CC(C)(CCCC(C)(C)O)O
Canonical_SMILES	C=C[C@](CCCC(O)(C)C)(O)C
InChI	1/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3
InChI_3D	1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3/t10-/m1/s1
AuxInfo	1/0/N:1,4,5,3,2,6,8,7,10,9,12,11/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s2s3s7;s4s5s8;s9;s10;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/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;2,1.7321,0;-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;2.5,1.7321,0;-2.9641,2,0;
Duplicates	ChEBI179552_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179552_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179552_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179552_s0.sdf