CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188302 (102652)

Formula C₃₆H₆₇NO₃

MW 561.93

InChIKey LEFOTTLPBREMDN-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.61

logP 10.2861

PSA 69.56

MR 179.069

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.20462

PM7_Total_Energy_ev -6400.68513

PM7_Electronic_Energy_ev -79148.22656

PM7_Dipole_Debye 6.73837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev 0.949

PM7_COSMO_Area_square_ang 576.75

PM7_COSMO_Volue_cubic_ang 868.75

PM7_Electron_Affinity_ev -0.949

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 10.623

PM7_Global_Hardness_ev 5.3115

PM7_Global_Softness_ev 0.18827073331450625

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.327875

PM7_Electrophilicity_ev 1.7915284053468887

OPENEYE_Name (~{Z})-~{N}-[(1~{S},2~{R},3~{E},13~{Z})-2-hydroxy-1-(hydroxymethyl)heptadeca-3,13-dienyl]octadec-9-enamide

SMILES C(=CCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCC=CCCCCCCCC)O)CCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCC/C=CCCC)O)CO

InChI 1/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,17-18,29,31,34-35,38-39H,3-7,9,11-16,19-28,30,32-33H2,1-2H3,(H,37,40)/f/h37H

InChI_3D 1S/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,17-18,29,31,34-35,38-39H,3-7,9,11-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,18-17-,31-29+/t34-,35+/m0/s1

AuxInfo 1/1/N:9,8,17,16,23,10,29,1,32,2,26,11,20,18,13,24,4,3,31,12,33,19,27,25,21,30,14,28,5,22,6,15,34,36,35,7,37,39,40,38/F:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8s10;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25s28;s24;s26s29;s27s31;;s6;s34s35;s7s36;d7;s34;s35;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s32;s33;s33;s34;s34;s35;s36;s37;s39;s40;/rC:;-.5,-.866,0;-12.866,7.7679,0;-12,8.2679,0;-9.5,-.866,0;-10,-1.7321,0;-12.866,-.2321,0;-1.5,2.5981,0;-12,16.2679,0;-.5,.866,0;-1.5,-.866,0;-12.866,6.7679,0;-12,9.2679,0;-8.5,-.866,0;-12.866,.7679,0;-1,1.7321,0;-12,15.2679,0;-2.5,-.866,0;-12.866,5.7679,0;-12,10.2679,0;-7.5,-.866,0;-12.866,1.7679,0;-12,14.2679,0;-3.5,-.866,0;-12.866,4.7679,0;-12,11.2679,0;-6.5,-.866,0;-12.866,2.7679,0;-12,13.2679,0;-12.866,3.7679,0;-4.5,-.866,0;-12,12.2679,0;-5.5,-.866,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-12,-.7321,0;-13.7321,-.7321,0;-14,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-13.299,8.0179,0;-11.567,8.0179,0;-9.75,-.433,0;-9.75,-2.1651,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-12.5,16.2679,0;-11.5,16.2679,0;-12,16.7679,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-12.366,6.7679,0;-13.366,6.7679,0;-12.5,9.2679,0;-11.5,9.2679,0;-8.5,-1.366,0;-8.5,-.366,0;-13.366,.7679,0;-12.366,.7679,0;-1.433,1.4821,0;-.567,1.9821,0;-11.5,15.2679,0;-12.5,15.2679,0;-2.5,-.366,0;-2.5,-1.366,0;-12.366,5.7679,0;-13.366,5.7679,0;-12.5,10.2679,0;-11.5,10.2679,0;-7.5,-1.366,0;-7.5,-.366,0;-13.366,1.7679,0;-12.366,1.7679,0;-11.5,14.2679,0;-12.5,14.2679,0;-3.5,-.366,0;-3.5,-1.366,0;-12.366,4.7679,0;-13.366,4.7679,0;-12.5,11.2679,0;-11.5,11.2679,0;-6.5,-1.366,0;-6.5,-.366,0;-13.366,2.7679,0;-12.366,2.7679,0;-11.5,13.2679,0;-12.5,13.2679,0;-12.366,3.7679,0;-13.366,3.7679,0;-4.5,-.366,0;-4.5,-1.366,0;-12.5,12.2679,0;-11.5,12.2679,0;-5.5,-1.366,0;-5.5,-.366,0;-13,-2.2321,0;-13,-1.2321,0;-11,-1.2321,0;-12,-2.2321,0;-11.567,-.4821,0;-14.25,-2.1651,0;-10.567,-2.9821,0;

Duplicates ChEBI188302

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188302.sdf

Formula	C₃₆H₆₇NO₃
MW	561.93
InChIKey	LEFOTTLPBREMDN-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.61
logP	10.2861
PSA	69.56
MR	179.069
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.20462
PM7_Total_Energy_ev	-6400.68513
PM7_Electronic_Energy_ev	-79148.22656
PM7_Dipole_Debye	6.73837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	0.949
PM7_COSMO_Area_square_ang	576.75
PM7_COSMO_Volue_cubic_ang	868.75
PM7_Electron_Affinity_ev	-0.949
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	10.623
PM7_Global_Hardness_ev	5.3115
PM7_Global_Softness_ev	0.18827073331450625
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.327875
PM7_Electrophilicity_ev	1.7915284053468887
OPENEYE_Name	(~{Z})-~{N}-[(1~{S},2~{R},3~{E},13~{Z})-2-hydroxy-1-(hydroxymethyl)heptadeca-3,13-dienyl]octadec-9-enamide
SMILES	C(=CCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCC=CCCCCCCCC)O)CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCC/C=CCCC)O)CO
InChI	1/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,17-18,29,31,34-35,38-39H,3-7,9,11-16,19-28,30,32-33H2,1-2H3,(H,37,40)/f/h37H
InChI_3D	1S/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,17-18,29,31,34-35,38-39H,3-7,9,11-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,18-17-,31-29+/t34-,35+/m0/s1
AuxInfo	1/1/N:9,8,17,16,23,10,29,1,32,2,26,11,20,18,13,24,4,3,31,12,33,19,27,25,21,30,14,28,5,22,6,15,34,36,35,7,37,39,40,38/F:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8s10;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25s28;s24;s26s29;s27s31;;s6;s34s35;s7s36;d7;s34;s35;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s32;s33;s33;s34;s34;s35;s36;s37;s39;s40;/rC:;-.5,-.866,0;-12.866,7.7679,0;-12,8.2679,0;-9.5,-.866,0;-10,-1.7321,0;-12.866,-.2321,0;-1.5,2.5981,0;-12,16.2679,0;-.5,.866,0;-1.5,-.866,0;-12.866,6.7679,0;-12,9.2679,0;-8.5,-.866,0;-12.866,.7679,0;-1,1.7321,0;-12,15.2679,0;-2.5,-.866,0;-12.866,5.7679,0;-12,10.2679,0;-7.5,-.866,0;-12.866,1.7679,0;-12,14.2679,0;-3.5,-.866,0;-12.866,4.7679,0;-12,11.2679,0;-6.5,-.866,0;-12.866,2.7679,0;-12,13.2679,0;-12.866,3.7679,0;-4.5,-.866,0;-12,12.2679,0;-5.5,-.866,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-12,-.7321,0;-13.7321,-.7321,0;-14,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-13.299,8.0179,0;-11.567,8.0179,0;-9.75,-.433,0;-9.75,-2.1651,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-12.5,16.2679,0;-11.5,16.2679,0;-12,16.7679,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-12.366,6.7679,0;-13.366,6.7679,0;-12.5,9.2679,0;-11.5,9.2679,0;-8.5,-1.366,0;-8.5,-.366,0;-13.366,.7679,0;-12.366,.7679,0;-1.433,1.4821,0;-.567,1.9821,0;-11.5,15.2679,0;-12.5,15.2679,0;-2.5,-.366,0;-2.5,-1.366,0;-12.366,5.7679,0;-13.366,5.7679,0;-12.5,10.2679,0;-11.5,10.2679,0;-7.5,-1.366,0;-7.5,-.366,0;-13.366,1.7679,0;-12.366,1.7679,0;-11.5,14.2679,0;-12.5,14.2679,0;-3.5,-.366,0;-3.5,-1.366,0;-12.366,4.7679,0;-13.366,4.7679,0;-12.5,11.2679,0;-11.5,11.2679,0;-6.5,-1.366,0;-6.5,-.366,0;-13.366,2.7679,0;-12.366,2.7679,0;-11.5,13.2679,0;-12.5,13.2679,0;-12.366,3.7679,0;-13.366,3.7679,0;-4.5,-.366,0;-4.5,-1.366,0;-12.5,12.2679,0;-11.5,12.2679,0;-5.5,-1.366,0;-5.5,-.366,0;-13,-2.2321,0;-13,-1.2321,0;-11,-1.2321,0;-12,-2.2321,0;-11.567,-.4821,0;-14.25,-2.1651,0;-10.567,-2.9821,0;
Duplicates	ChEBI188302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188302.sdf