CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180829 (96612)

Formula C₂₀H₄₀O₄

MW 344.53

InChIKey NYBWZWSQGCROAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 20

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 4.6101

PSA 66.76

MR 101.863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.12191

PM7_Total_Energy_ev -4180.03501

PM7_Electronic_Energy_ev -30105.5157

PM7_Dipole_Debye 2.07925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.626

PM7_LUMO_Energy_ev 0.994

PM7_COSMO_Area_square_ang 467.05

PM7_COSMO_Volue_cubic_ang 490.18

PM7_Electron_Affinity_ev -0.994

PM7_Ionization_Energy_ev 10.626

PM7_Energy_Gap_ev 11.62

PM7_Global_Hardness_ev 5.81

PM7_Global_Softness_ev 0.1721170395869191

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.4525

PM7_Electrophilicity_ev 1.9960289156626505

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] 15-methylhexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCC(C)C)OCC(CO)O

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

InChI 1/C20H40O4/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(23)24-17-19(22)16-21/h18-19,21-22H,3-17H2,1-2H3

InChI_3D 1S/C20H40O4/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(23)24-17-19(22)16-21/h18-19,21-22H,3-17H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:2,3,10,11,9,12,8,13,7,14,6,15,5,16,4,17,18,19,20,1,22,23,21,24/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;;;s2s3s16;s17s18;d1;s17;s20;s1s18;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/rC:;-10.4282,-2.0622,0;-10.7942,-.6962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.866,-4.6962,0;-4.7321,-4.1962,0;-5.5981,-3.6962,0;-6.4641,-3.1962,0;-7.3301,-2.6962,0;-8.1962,-2.1962,0;-9.0622,-1.6962,0;1,3.4641,0;0,1.7321,0;-9.9282,-1.1962,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-9.9952,-2.3122,0;-10.8612,-1.8122,0;-10.6782,-2.4952,0;-11.0442,-1.1292,0;-10.5442,-.2631,0;-11.2272,-.4462,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-4.4821,-3.7631,0;-4.9821,-4.6292,0;-5.3481,-3.2631,0;-5.8481,-4.1292,0;-6.2141,-2.7631,0;-6.7141,-3.6292,0;-7.0801,-2.2631,0;-7.5801,-3.1292,0;-7.9462,-1.7631,0;-8.4462,-2.6292,0;-9.3122,-2.1292,0;-8.8122,-1.2631,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-9.6782,-.7631,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;

Duplicates ChEBI180829

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180829.sdf

Formula	C₂₀H₄₀O₄
MW	344.53
InChIKey	NYBWZWSQGCROAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	20
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	4.6101
PSA	66.76
MR	101.863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.12191
PM7_Total_Energy_ev	-4180.03501
PM7_Electronic_Energy_ev	-30105.5157
PM7_Dipole_Debye	2.07925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.626
PM7_LUMO_Energy_ev	0.994
PM7_COSMO_Area_square_ang	467.05
PM7_COSMO_Volue_cubic_ang	490.18
PM7_Electron_Affinity_ev	-0.994
PM7_Ionization_Energy_ev	10.626
PM7_Energy_Gap_ev	11.62
PM7_Global_Hardness_ev	5.81
PM7_Global_Softness_ev	0.1721170395869191
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.4525
PM7_Electrophilicity_ev	1.9960289156626505
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] 15-methylhexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCC(C)C)OCC(CO)O
Canonical_SMILES	OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)O
InChI	1/C20H40O4/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(23)24-17-19(22)16-21/h18-19,21-22H,3-17H2,1-2H3
InChI_3D	1S/C20H40O4/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(23)24-17-19(22)16-21/h18-19,21-22H,3-17H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:2,3,10,11,9,12,8,13,7,14,6,15,5,16,4,17,18,19,20,1,22,23,21,24/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;;;s2s3s16;s17s18;d1;s17;s20;s1s18;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/rC:;-10.4282,-2.0622,0;-10.7942,-.6962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.866,-4.6962,0;-4.7321,-4.1962,0;-5.5981,-3.6962,0;-6.4641,-3.1962,0;-7.3301,-2.6962,0;-8.1962,-2.1962,0;-9.0622,-1.6962,0;1,3.4641,0;0,1.7321,0;-9.9282,-1.1962,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-9.9952,-2.3122,0;-10.8612,-1.8122,0;-10.6782,-2.4952,0;-11.0442,-1.1292,0;-10.5442,-.2631,0;-11.2272,-.4462,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-4.4821,-3.7631,0;-4.9821,-4.6292,0;-5.3481,-3.2631,0;-5.8481,-4.1292,0;-6.2141,-2.7631,0;-6.7141,-3.6292,0;-7.0801,-2.2631,0;-7.5801,-3.1292,0;-7.9462,-1.7631,0;-8.4462,-2.6292,0;-9.3122,-2.1292,0;-8.8122,-1.2631,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-9.6782,-.7631,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;
Duplicates	ChEBI180829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180829.sdf