CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189685 (103855)

Formula C₃₆H₆₉NO₄

MW 579.95

InChIKey FLDOHWSTFPNSFC-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 35

Unbranched_Chain 16

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.72

logP 9.4809

PSA 89.79

MR 180.705

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.23149

PM7_Total_Energy_ev -6723.42074

PM7_Electronic_Energy_ev -82743.05805

PM7_Dipole_Debye 8.16932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev 0.56

PM7_COSMO_Area_square_ang 598.58

PM7_COSMO_Volue_cubic_ang 879.26

PM7_Electron_Affinity_ev -0.56

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 10.078

PM7_Global_Hardness_ev 5.039

PM7_Global_Softness_ev 0.19845207382417146

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.25975

PM7_Electrophilicity_ev 1.99061728517563

OPENEYE_Name (2~{R})-2-hydroxy-~{N}-[(1~{S},2~{R},3~{E},7~{Z})-2-hydroxy-1-(hydroxymethyl)heptadeca-3,7-dienyl]octadecanamide

SMILES C(=CCCCCCCCCC)CCC=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=CCCCCCCCCC)O)CO)O

InChI 1/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,33-35,38-40H,3-19,21,23-27,29,31-32H2,1-2H3,(H,37,41)/f/h37H

InChI_3D 1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,33-35,38-40H,3-19,21,23-27,29,31-32H2,1-2H3,(H,37,41)/b22-20-,30-28+/t33-,34+,35+/m0/s1

AuxInfo 1/1/N:7,6,12,11,15,14,18,17,21,20,22,19,23,16,24,13,25,10,26,2,27,1,28,8,29,9,30,3,31,4,32,33,36,34,35,5,37,39,40,41,38/F:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s3s8;s2;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s4;s5s32;s33s34;s5s36;d5;s33;s34;s35;s1;s2;s3;s4;s6;s6;s6;s7;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;s32;s33;s33;s34;s35;s36;s37;s39;s40;s41;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,2.5981,0;-5.2321,4.3301,0;4,-8.6603,0;-19.9545,-4.1699,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;3.5,-7.7942,0;-19.0885,-3.6699,0;.5,-2.5981,0;3,-6.9282,0;-18.2224,-3.1699,0;1,-3.4641,0;2.5,-6.0622,0;-17.3564,-2.6699,0;1.5,-4.3301,0;2,-5.1962,0;-16.4904,-2.1699,0;-15.6244,-1.6699,0;-14.7583,-1.1699,0;-13.8923,-.6699,0;-13.0263,-.1699,0;-12.1603,.3301,0;-11.2942,.8301,0;-10.4282,1.3301,0;-9.5622,1.8301,0;-8.6962,2.3301,0;-7.8301,2.8301,0;-6.9641,3.3301,0;-4,5.1962,0;-3,3.4641,0;-6.0981,3.8301,0;-3.5,4.3301,0;-4.366,3.8301,0;-5.232,5.3301,0;-4.5,6.0622,0;-2.134,3.9641,0;-6.5981,4.6962,0;.5,0,0;-1,-.866,0;-1.25,3.0311,0;-2.75,2.1651,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-20.2045,-3.7368,0;-19.7045,-4.6029,0;-20.3875,-4.4199,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-18.8385,-4.1029,0;-19.3385,-3.2368,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-17.9724,-3.6029,0;-18.4724,-2.7368,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;-17.1064,-3.1029,0;-17.6064,-2.2369,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-16.2404,-2.6029,0;-16.7404,-1.7369,0;-15.3744,-2.1029,0;-15.8744,-1.2369,0;-14.5083,-1.6029,0;-15.0083,-.7369,0;-13.6423,-1.1029,0;-14.1423,-.2369,0;-12.7763,-.6029,0;-13.2763,.2631,0;-11.9103,-.1029,0;-12.4103,.7631,0;-11.0442,.3971,0;-11.5442,1.2631,0;-10.1782,.8971,0;-10.6782,1.7631,0;-9.3122,1.3971,0;-9.8122,2.2631,0;-8.4462,1.8971,0;-8.9462,2.7631,0;-7.5801,2.3971,0;-8.0801,3.2631,0;-6.7141,2.8971,0;-7.2141,3.7631,0;-3.567,5.4462,0;-4.433,4.9462,0;-3.433,3.2141,0;-5.8481,3.3971,0;-3.067,4.5801,0;-4.366,3.3301,0;-4.25,6.4952,0;-2.134,4.4641,0;-6.3481,5.1292,0;

Duplicates ChEBI189685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189685.sdf

Formula	C₃₆H₆₉NO₄
MW	579.95
InChIKey	FLDOHWSTFPNSFC-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	35
Unbranched_Chain	16
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.72
logP	9.4809
PSA	89.79
MR	180.705
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.23149
PM7_Total_Energy_ev	-6723.42074
PM7_Electronic_Energy_ev	-82743.05805
PM7_Dipole_Debye	8.16932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	0.56
PM7_COSMO_Area_square_ang	598.58
PM7_COSMO_Volue_cubic_ang	879.26
PM7_Electron_Affinity_ev	-0.56
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	10.078
PM7_Global_Hardness_ev	5.039
PM7_Global_Softness_ev	0.19845207382417146
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.25975
PM7_Electrophilicity_ev	1.99061728517563
OPENEYE_Name	(2~{R})-2-hydroxy-~{N}-[(1~{S},2~{R},3~{E},7~{Z})-2-hydroxy-1-(hydroxymethyl)heptadeca-3,7-dienyl]octadecanamide
SMILES	C(=CCCCCCCCCC)CCC=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=CCCCCCCCCC)O)CO)O
InChI	1/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,33-35,38-40H,3-19,21,23-27,29,31-32H2,1-2H3,(H,37,41)/f/h37H
InChI_3D	1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,33-35,38-40H,3-19,21,23-27,29,31-32H2,1-2H3,(H,37,41)/b22-20-,30-28+/t33-,34+,35+/m0/s1
AuxInfo	1/1/N:7,6,12,11,15,14,18,17,21,20,22,19,23,16,24,13,25,10,26,2,27,1,28,8,29,9,30,3,31,4,32,33,36,34,35,5,37,39,40,41,38/F:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s3s8;s2;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s4;s5s32;s33s34;s5s36;d5;s33;s34;s35;s1;s2;s3;s4;s6;s6;s6;s7;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;s32;s33;s33;s34;s35;s36;s37;s39;s40;s41;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,2.5981,0;-5.2321,4.3301,0;4,-8.6603,0;-19.9545,-4.1699,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;3.5,-7.7942,0;-19.0885,-3.6699,0;.5,-2.5981,0;3,-6.9282,0;-18.2224,-3.1699,0;1,-3.4641,0;2.5,-6.0622,0;-17.3564,-2.6699,0;1.5,-4.3301,0;2,-5.1962,0;-16.4904,-2.1699,0;-15.6244,-1.6699,0;-14.7583,-1.1699,0;-13.8923,-.6699,0;-13.0263,-.1699,0;-12.1603,.3301,0;-11.2942,.8301,0;-10.4282,1.3301,0;-9.5622,1.8301,0;-8.6962,2.3301,0;-7.8301,2.8301,0;-6.9641,3.3301,0;-4,5.1962,0;-3,3.4641,0;-6.0981,3.8301,0;-3.5,4.3301,0;-4.366,3.8301,0;-5.232,5.3301,0;-4.5,6.0622,0;-2.134,3.9641,0;-6.5981,4.6962,0;.5,0,0;-1,-.866,0;-1.25,3.0311,0;-2.75,2.1651,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-20.2045,-3.7368,0;-19.7045,-4.6029,0;-20.3875,-4.4199,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-18.8385,-4.1029,0;-19.3385,-3.2368,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-17.9724,-3.6029,0;-18.4724,-2.7368,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;-17.1064,-3.1029,0;-17.6064,-2.2369,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-16.2404,-2.6029,0;-16.7404,-1.7369,0;-15.3744,-2.1029,0;-15.8744,-1.2369,0;-14.5083,-1.6029,0;-15.0083,-.7369,0;-13.6423,-1.1029,0;-14.1423,-.2369,0;-12.7763,-.6029,0;-13.2763,.2631,0;-11.9103,-.1029,0;-12.4103,.7631,0;-11.0442,.3971,0;-11.5442,1.2631,0;-10.1782,.8971,0;-10.6782,1.7631,0;-9.3122,1.3971,0;-9.8122,2.2631,0;-8.4462,1.8971,0;-8.9462,2.7631,0;-7.5801,2.3971,0;-8.0801,3.2631,0;-6.7141,2.8971,0;-7.2141,3.7631,0;-3.567,5.4462,0;-4.433,4.9462,0;-3.433,3.2141,0;-5.8481,3.3971,0;-3.067,4.5801,0;-4.366,3.3301,0;-4.25,6.4952,0;-2.134,4.4641,0;-6.3481,5.1292,0;
Duplicates	ChEBI189685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189685.sdf