CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183311_s0 (98133)

Formula C₁₀H₂₂O₄

MW 206.28

InChIKey HPFDGTFXAVIVTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.8238

PSA 47.92

MR 54.6008

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.20378

PM7_Total_Energy_ev -2706.14835

PM7_Electronic_Energy_ev -16549.36181

PM7_Dipole_Debye 2.77761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev 2.321

PM7_COSMO_Area_square_ang 272.97

PM7_COSMO_Volue_cubic_ang 284.81

PM7_Electron_Affinity_ev -2.321

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 11.845

PM7_Global_Hardness_ev 5.9225

PM7_Global_Softness_ev 0.16884761502743773

PM7_Chemical_Potential_ev -3.6015

PM7_Electronigativity_ev 3.6015

PM7_Back_Donation_Energy_ev -1.480625

PM7_Electrophilicity_ev 1.0950445124525117

OPENEYE_Name (2~{S})-1-[(1~{S})-2-[(1~{R})-2-methoxy-1-methyl-ethoxy]-1-methyl-ethoxy]propan-2-ol

SMILES CC(COC)OCC(C)OCC(C)O

Canonical_SMILES COC[C@H](OC[C@@H](OC[C@@H](O)C)C)C

InChI 1/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3

InChI_3D 1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3/t8-,9+,10-/m0/s1

AuxInfo 1/0/N:2,1,3,4,6,5,7,9,8,10,11,12,14,13/rA:36cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s3s7;s9;s4s5;s7s8;s6s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;/rC:;-3,-3,0;-4,1,0;2,2,0;0,2,0;-3,-1,0;-2,1,0;0,1,0;-3,-2,0;-3,1,0;-4,-2,0;1,2,0;-1,1,0;-3,0,0;.5,0,0;0,-.5,0;-.5,0,0;-2.5,-3,0;-3.5,-3,0;-3,-3.5,0;-4,1.5,0;-4,.5,0;-4.5,1,0;2,2.5,0;2,1.5,0;2.5,2,0;-.5,2,0;0,2.5,0;-3.5,-1,0;-2.5,-1,0;-2,.5,0;-2,1.5,0;.5,1,0;-2.5,-2,0;-3,1.5,0;-4.25,-2.433,0;

Duplicates ChEBI183311_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183311_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183311_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183311_s0.sdf

Formula	C₁₀H₂₂O₄
MW	206.28
InChIKey	HPFDGTFXAVIVTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.8238
PSA	47.92
MR	54.6008
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.20378
PM7_Total_Energy_ev	-2706.14835
PM7_Electronic_Energy_ev	-16549.36181
PM7_Dipole_Debye	2.77761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	2.321
PM7_COSMO_Area_square_ang	272.97
PM7_COSMO_Volue_cubic_ang	284.81
PM7_Electron_Affinity_ev	-2.321
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	11.845
PM7_Global_Hardness_ev	5.9225
PM7_Global_Softness_ev	0.16884761502743773
PM7_Chemical_Potential_ev	-3.6015
PM7_Electronigativity_ev	3.6015
PM7_Back_Donation_Energy_ev	-1.480625
PM7_Electrophilicity_ev	1.0950445124525117
OPENEYE_Name	(2~{S})-1-[(1~{S})-2-[(1~{R})-2-methoxy-1-methyl-ethoxy]-1-methyl-ethoxy]propan-2-ol
SMILES	CC(COC)OCC(C)OCC(C)O
Canonical_SMILES	COC[C@H](OC[C@@H](OC[C@@H](O)C)C)C
InChI	1/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3
InChI_3D	1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3/t8-,9+,10-/m0/s1
AuxInfo	1/0/N:2,1,3,4,6,5,7,9,8,10,11,12,14,13/rA:36cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s3s7;s9;s4s5;s7s8;s6s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;/rC:;-3,-3,0;-4,1,0;2,2,0;0,2,0;-3,-1,0;-2,1,0;0,1,0;-3,-2,0;-3,1,0;-4,-2,0;1,2,0;-1,1,0;-3,0,0;.5,0,0;0,-.5,0;-.5,0,0;-2.5,-3,0;-3.5,-3,0;-3,-3.5,0;-4,1.5,0;-4,.5,0;-4.5,1,0;2,2.5,0;2,1.5,0;2.5,2,0;-.5,2,0;0,2.5,0;-3.5,-1,0;-2.5,-1,0;-2,.5,0;-2,1.5,0;.5,1,0;-2.5,-2,0;-3,1.5,0;-4.25,-2.433,0;
Duplicates	ChEBI183311_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183311_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183311_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183311_s0.sdf