CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179046_s0 (95102)

Formula C₁₀H₂₂O₂

MW 174.28

InChIKey FPCCDPXRNNVUOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

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 1.9461

PSA 40.46

MR 52.5456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.77602

PM7_Total_Energy_ev -2117.12505

PM7_Electronic_Energy_ev -12933.62098

PM7_Dipole_Debye 3.18102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.342

PM7_LUMO_Energy_ev 3.023

PM7_COSMO_Area_square_ang 240.6

PM7_COSMO_Volue_cubic_ang 257.37

PM7_Electron_Affinity_ev -3.023

PM7_Ionization_Energy_ev 10.342

PM7_Energy_Gap_ev 13.365

PM7_Global_Hardness_ev 6.6825

PM7_Global_Softness_ev 0.14964459408903855

PM7_Chemical_Potential_ev -3.6595

PM7_Electronigativity_ev 3.6595

PM7_Back_Donation_Energy_ev -1.670625

PM7_Electrophilicity_ev 1.0020157313879536

OPENEYE_Name (3~{S})-3,7-dimethyloctane-1,7-diol

SMILES CC(CCCC(C)(C)O)CCO

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

InChI 1/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

InChI_3D 1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)/rA:34cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s5s7;s2s3s6;s8;s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-4,2,0;-5,1,0;-2,1,0;-1,1,0;-3,1,0;1,1,0;2,1,0;0,1,0;-4,1,0;3,1,0;-4,0,0;.5,0,0;0,-.5,0;-.5,0,0;-3.5,2,0;-4.5,2,0;-4,2.5,0;-5,.5,0;-5,1.5,0;-5.5,1,0;-2,.5,0;-2,1.5,0;-1,1.5,0;-1,.5,0;-3,1.5,0;-3,.5,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;0,1.5,0;3.25,1.433,0;-4.433,-.25,0;

Duplicates ChEBI179046_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179046_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179046_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179046_s0.sdf

Formula	C₁₀H₂₂O₂
MW	174.28
InChIKey	FPCCDPXRNNVUOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
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	1.9461
PSA	40.46
MR	52.5456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.77602
PM7_Total_Energy_ev	-2117.12505
PM7_Electronic_Energy_ev	-12933.62098
PM7_Dipole_Debye	3.18102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.342
PM7_LUMO_Energy_ev	3.023
PM7_COSMO_Area_square_ang	240.6
PM7_COSMO_Volue_cubic_ang	257.37
PM7_Electron_Affinity_ev	-3.023
PM7_Ionization_Energy_ev	10.342
PM7_Energy_Gap_ev	13.365
PM7_Global_Hardness_ev	6.6825
PM7_Global_Softness_ev	0.14964459408903855
PM7_Chemical_Potential_ev	-3.6595
PM7_Electronigativity_ev	3.6595
PM7_Back_Donation_Energy_ev	-1.670625
PM7_Electrophilicity_ev	1.0020157313879536
OPENEYE_Name	(3~{S})-3,7-dimethyloctane-1,7-diol
SMILES	CC(CCCC(C)(C)O)CCO
Canonical_SMILES	OCC[C@H](CCCC(O)(C)C)C
InChI	1/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3
InChI_3D	1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)/rA:34cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s5s7;s2s3s6;s8;s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-4,2,0;-5,1,0;-2,1,0;-1,1,0;-3,1,0;1,1,0;2,1,0;0,1,0;-4,1,0;3,1,0;-4,0,0;.5,0,0;0,-.5,0;-.5,0,0;-3.5,2,0;-4.5,2,0;-4,2.5,0;-5,.5,0;-5,1.5,0;-5.5,1,0;-2,.5,0;-2,1.5,0;-1,1.5,0;-1,.5,0;-3,1.5,0;-3,.5,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;0,1.5,0;3.25,1.433,0;-4.433,-.25,0;
Duplicates	ChEBI179046_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179046_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179046_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179046_s0.sdf