CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191608_s0 (105387)

Formula C₃₂H₆₀O₄

MW 508.82

InChIKey SVLKUGBXYAQXIT-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 30

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.25

logP 10.3313

PSA 63.6

MR 158.521

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.3865

PM7_Total_Energy_ev -5925.46989

PM7_Electronic_Energy_ev -58530.1442

PM7_Dipole_Debye 3.09601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev 0.755

PM7_COSMO_Area_square_ang 639.12

PM7_COSMO_Volue_cubic_ang 744.09

PM7_Electron_Affinity_ev -0.755

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 10.274

PM7_Global_Hardness_ev 5.137

PM7_Global_Softness_ev 0.19466614755693984

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.28425

PM7_Electrophilicity_ev 1.8689822853805724

OPENEYE_Name (5~{S})-5-[(~{Z})-hexadec-9-enoyl]oxyhexadecanoic acid

SMILES C(=CCCCCCCCC(=O)OC(CCCC(=O)O)CCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCCC[C@H](OC(=O)CCCCCCC/C=CCCCCCC)CCCC(=O)O

InChI 1/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/b14-13-/t30-/m0/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,22,13,24,7,25,1,2,8,14,26,20,27,23,28,21,29,16,15,31,30,9,10,32,3,4,33,35,34,36/E:(33,34)/F:5,6,11,12,17,18,19,22,13,24,7,25,1,2,8,14,26,20,27,23,28,21,29,16,15,31,30,9,10,32,3,4,35,33,34,36/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s16;s18;s20s21;s22;s24;s25;s26;s27;s28;s15;s29;s30s31;d3;d4;s3;s4s32;s1;s2;s5;s5;s5;s6;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-.5,-.866,0;5.634,-11.7583,0;3.5,-7.7942,0;-3,5.1962,0;14.5263,-3.1603,0;-.5,.866,0;0,-1.7321,0;5.134,-10.8923,0;3,-6.9282,0;-2.5,4.3301,0;13.6602,-3.6603,0;-1,1.7321,0;.5,-2.5981,0;4.634,-10.0263,0;2.5,-6.0622,0;-2,3.4641,0;12.7942,-4.1603,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;11.9282,-4.6603,0;1.5,-4.3301,0;11.0622,-5.1603,0;10.1961,-5.6603,0;9.3301,-6.1603,0;8.4641,-6.6603,0;7.5981,-7.1603,0;6.732,-7.6603,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.134,-12.6244,0;3,-8.6603,0;6.634,-11.7583,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;14.2763,-2.7272,0;14.7763,-3.5933,0;14.9593,-2.9103,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.701,-11.1423,0;5.567,-10.6423,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;13.9102,-4.0933,0;13.4102,-3.2272,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;4.201,-10.2763,0;5.067,-9.7763,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;13.0442,-4.5933,0;12.5442,-3.7272,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;12.1782,-5.0933,0;11.6782,-4.2272,0;1.933,-4.0801,0;1.067,-4.5801,0;11.3122,-5.5933,0;10.8122,-4.7272,0;10.4461,-6.0933,0;9.9461,-5.2272,0;9.5801,-6.5933,0;9.0801,-5.7272,0;8.7141,-7.0933,0;8.2141,-6.2272,0;7.8481,-7.5933,0;7.3481,-6.7272,0;6.982,-8.0933,0;6.482,-7.2272,0;3.884,-8.7272,0;3.701,-9.4103,0;6.116,-8.5933,0;5.616,-7.7272,0;5.25,-9.0933,0;6.884,-12.1913,0;

Duplicates ChEBI191608_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191608_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191608_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191608_s0.sdf

Formula	C₃₂H₆₀O₄
MW	508.82
InChIKey	SVLKUGBXYAQXIT-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	30
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.25
logP	10.3313
PSA	63.6
MR	158.521
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.3865
PM7_Total_Energy_ev	-5925.46989
PM7_Electronic_Energy_ev	-58530.1442
PM7_Dipole_Debye	3.09601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	0.755
PM7_COSMO_Area_square_ang	639.12
PM7_COSMO_Volue_cubic_ang	744.09
PM7_Electron_Affinity_ev	-0.755
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	10.274
PM7_Global_Hardness_ev	5.137
PM7_Global_Softness_ev	0.19466614755693984
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.28425
PM7_Electrophilicity_ev	1.8689822853805724
OPENEYE_Name	(5~{S})-5-[(~{Z})-hexadec-9-enoyl]oxyhexadecanoic acid
SMILES	C(=CCCCCCCCC(=O)OC(CCCC(=O)O)CCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCC[C@H](OC(=O)CCCCCCC/C=CCCCCCC)CCCC(=O)O
InChI	1/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/b14-13-/t30-/m0/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,22,13,24,7,25,1,2,8,14,26,20,27,23,28,21,29,16,15,31,30,9,10,32,3,4,33,35,34,36/E:(33,34)/F:5,6,11,12,17,18,19,22,13,24,7,25,1,2,8,14,26,20,27,23,28,21,29,16,15,31,30,9,10,32,3,4,35,33,34,36/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s16;s18;s20s21;s22;s24;s25;s26;s27;s28;s15;s29;s30s31;d3;d4;s3;s4s32;s1;s2;s5;s5;s5;s6;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-.5,-.866,0;5.634,-11.7583,0;3.5,-7.7942,0;-3,5.1962,0;14.5263,-3.1603,0;-.5,.866,0;0,-1.7321,0;5.134,-10.8923,0;3,-6.9282,0;-2.5,4.3301,0;13.6602,-3.6603,0;-1,1.7321,0;.5,-2.5981,0;4.634,-10.0263,0;2.5,-6.0622,0;-2,3.4641,0;12.7942,-4.1603,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;11.9282,-4.6603,0;1.5,-4.3301,0;11.0622,-5.1603,0;10.1961,-5.6603,0;9.3301,-6.1603,0;8.4641,-6.6603,0;7.5981,-7.1603,0;6.732,-7.6603,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.134,-12.6244,0;3,-8.6603,0;6.634,-11.7583,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;14.2763,-2.7272,0;14.7763,-3.5933,0;14.9593,-2.9103,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.701,-11.1423,0;5.567,-10.6423,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;13.9102,-4.0933,0;13.4102,-3.2272,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;4.201,-10.2763,0;5.067,-9.7763,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;13.0442,-4.5933,0;12.5442,-3.7272,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;12.1782,-5.0933,0;11.6782,-4.2272,0;1.933,-4.0801,0;1.067,-4.5801,0;11.3122,-5.5933,0;10.8122,-4.7272,0;10.4461,-6.0933,0;9.9461,-5.2272,0;9.5801,-6.5933,0;9.0801,-5.7272,0;8.7141,-7.0933,0;8.2141,-6.2272,0;7.8481,-7.5933,0;7.3481,-6.7272,0;6.982,-8.0933,0;6.482,-7.2272,0;3.884,-8.7272,0;3.701,-9.4103,0;6.116,-8.5933,0;5.616,-7.7272,0;5.25,-9.0933,0;6.884,-12.1913,0;
Duplicates	ChEBI191608_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191608_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191608_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191608_s0.sdf