CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47770_s0 (13815)

Formula C₂₀H₄₂O₃

MW 330.55

InChIKey CGIHFIDULQUVJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 4.5297

PSA 60.69

MR 101.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.69206

PM7_Total_Energy_ev -3911.76294

PM7_Electronic_Energy_ev -34726.97456

PM7_Dipole_Debye 1.09152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.438

PM7_LUMO_Energy_ev 2.144

PM7_COSMO_Area_square_ang 395.93

PM7_COSMO_Volue_cubic_ang 490.95

PM7_Electron_Affinity_ev -2.144

PM7_Ionization_Energy_ev 10.438

PM7_Energy_Gap_ev 12.582

PM7_Global_Hardness_ev 6.291

PM7_Global_Softness_ev 0.1589572405023049

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.57275

PM7_Electrophilicity_ev 1.3668422349388014

OPENEYE_Name (2~{R},3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecane-1,2,3-triol

SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O

Canonical_SMILES OC[C@H]([C@@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)O

InChI 1/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3

InChI_3D 1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3/t17-,18-,19-,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7;s7;s8;s8;;s1s2s9;s3s10s11;s4s12s13;s15;s5s14s19;s15;s19;s20;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;-1,1,0;4,2,0;8,2,0;12,2,0;2,1,0;6,1,0;10,1,0;1,1,0;3,1,0;5,1,0;7,1,0;9,1,0;11,1,0;14,1,0;0,1,0;4,1,0;8,1,0;13,1,0;12,1,0;15,1,0;13,0,0;12,0,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3.5,2,0;4,2.5,0;4.5,2,0;8.5,2,0;7.5,2,0;8,2.5,0;12.5,2,0;11.5,2,0;12,2.5,0;2,1.5,0;2,.5,0;6,.5,0;6,1.5,0;10,1.5,0;10,.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;5,1.5,0;5,.5,0;7,.5,0;7,1.5,0;9,1.5,0;9,.5,0;11,.5,0;11,1.5,0;14,1.5,0;14,.5,0;0,1.5,0;4,.5,0;8,.5,0;13,1.5,0;15.25,1.433,0;13.433,-.25,0;11.567,-.25,0;

Duplicates ChEBI47770_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47770_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47770_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47770_s0.sdf

Formula	C₂₀H₄₂O₃
MW	330.55
InChIKey	CGIHFIDULQUVJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	4.5297
PSA	60.69
MR	101.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.69206
PM7_Total_Energy_ev	-3911.76294
PM7_Electronic_Energy_ev	-34726.97456
PM7_Dipole_Debye	1.09152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.438
PM7_LUMO_Energy_ev	2.144
PM7_COSMO_Area_square_ang	395.93
PM7_COSMO_Volue_cubic_ang	490.95
PM7_Electron_Affinity_ev	-2.144
PM7_Ionization_Energy_ev	10.438
PM7_Energy_Gap_ev	12.582
PM7_Global_Hardness_ev	6.291
PM7_Global_Softness_ev	0.1589572405023049
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.57275
PM7_Electrophilicity_ev	1.3668422349388014
OPENEYE_Name	(2~{R},3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecane-1,2,3-triol
SMILES	CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O
Canonical_SMILES	OC[C@H]([C@@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)O
InChI	1/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3
InChI_3D	1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3/t17-,18-,19-,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7;s7;s8;s8;;s1s2s9;s3s10s11;s4s12s13;s15;s5s14s19;s15;s19;s20;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;-1,1,0;4,2,0;8,2,0;12,2,0;2,1,0;6,1,0;10,1,0;1,1,0;3,1,0;5,1,0;7,1,0;9,1,0;11,1,0;14,1,0;0,1,0;4,1,0;8,1,0;13,1,0;12,1,0;15,1,0;13,0,0;12,0,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3.5,2,0;4,2.5,0;4.5,2,0;8.5,2,0;7.5,2,0;8,2.5,0;12.5,2,0;11.5,2,0;12,2.5,0;2,1.5,0;2,.5,0;6,.5,0;6,1.5,0;10,1.5,0;10,.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;5,1.5,0;5,.5,0;7,.5,0;7,1.5,0;9,1.5,0;9,.5,0;11,.5,0;11,1.5,0;14,1.5,0;14,.5,0;0,1.5,0;4,.5,0;8,.5,0;13,1.5,0;15.25,1.433,0;13.433,-.25,0;11.567,-.25,0;
Duplicates	ChEBI47770_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47770_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47770_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47770_s0.sdf