CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192174_s0 (105828)

Formula C₃₇H₇₁NO₄

MW 593.97

InChIKey SFUUTBQJLKKRBN-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 112

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 10.78

logP 9.871

PSA 89.79

MR 185.512

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.18518

PM7_Total_Energy_ev -6873.44577

PM7_Electronic_Energy_ev -87147.74623

PM7_Dipole_Debye 5.92086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev 0.594

PM7_COSMO_Area_square_ang 592.36

PM7_COSMO_Volue_cubic_ang 923.42

PM7_Electron_Affinity_ev -0.594

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.979

PM7_Global_Hardness_ev 4.9895

PM7_Global_Softness_ev 0.2004208838560978

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.247375

PM7_Electrophilicity_ev 1.9361078514881251

OPENEYE_Name (2~{S})-2-hydroxy-~{N}-[(1~{R},2~{S},3~{E},7~{E})-2-hydroxy-1-(hydroxymethyl)-8-methyl-heptadeca-3,7-dienyl]octadecanamide

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

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

InChI 1/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/f/h38H

InChI_3D 1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+/t34-,35+,36+/m1/s1

AuxInfo 1/1/N:8,7,6,13,12,16,15,19,18,22,21,23,24,25,26,27,28,29,20,30,17,31,9,14,10,32,1,11,3,2,33,34,4,37,35,36,5,38,40,41,42,39/F:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s4;;;s1;s3s9;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s2;s5s33;s34s35;s5s37;d5;s34;s35;s36;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;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;s34;s35;s36;s37;s38;s40;s41;s42;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;2.2321,-2.5981,0;-1.5,4.3301,0;8,3.4641,0;16.9545,5.9019,0;-.5,.866,0;-1,1.7321,0;0,3.4641,0;7,3.4641,0;16.0885,5.4019,0;1,3.4641,0;6,3.4641,0;15.2224,4.9019,0;2,3.4641,0;5,3.4641,0;14.3564,4.4019,0;3,3.4641,0;4,3.4641,0;13.4904,3.9019,0;12.6244,3.4019,0;11.7583,2.9019,0;10.8923,2.4019,0;10.0263,1.9019,0;9.1603,1.4019,0;8.2942,.9019,0;7.4282,.4019,0;6.5622,-.0981,0;5.6962,-.5981,0;4.8301,-1.0981,0;3.9641,-1.5981,0;1,-3.4641,0;0,-1.7321,0;3.0981,-2.0981,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;1.5,-4.3301,0;-.866,-2.2321,0;3.5981,-2.9641,0;.5,0,0;-1,-.866,0;-2,2.5981,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;8,2.9641,0;8,3.9641,0;8.5,3.4641,0;17.2045,5.4689,0;16.7045,6.3349,0;17.3875,6.1519,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;0,2.9641,0;0,3.9641,0;7,3.9641,0;7,2.9641,0;15.8385,5.8349,0;16.3385,4.9689,0;1,2.9641,0;1,3.9641,0;6,3.9641,0;6,2.9641,0;14.9724,5.3349,0;15.4724,4.4689,0;2,2.9641,0;2,3.9641,0;5,3.9641,0;5,2.9641,0;14.1064,4.8349,0;14.6064,3.9689,0;3,2.9641,0;3,3.9641,0;4,3.9641,0;4,2.9641,0;13.2404,4.3349,0;13.7404,3.4689,0;12.3744,3.8349,0;12.8744,2.9689,0;11.5083,3.3349,0;12.0083,2.4689,0;10.6423,2.8349,0;11.1423,1.9689,0;9.7763,2.3349,0;10.2763,1.4689,0;8.9103,1.8349,0;9.4103,.9689,0;8.0442,1.3349,0;8.5442,.4689,0;7.1782,.8349,0;7.6782,-.0311,0;6.3122,.3349,0;6.8122,-.5311,0;5.4462,-.1651,0;5.9462,-1.0311,0;4.5801,-.6651,0;5.0801,-1.5311,0;3.7141,-1.1651,0;4.2141,-2.0311,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;2.8481,-1.6651,0;.067,-2.8481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;3.3481,-3.3971,0;

Duplicates ChEBI192174_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192174_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192174_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192174_s0.sdf

Formula	C₃₇H₇₁NO₄
MW	593.97
InChIKey	SFUUTBQJLKKRBN-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	112
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	10.78
logP	9.871
PSA	89.79
MR	185.512
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.18518
PM7_Total_Energy_ev	-6873.44577
PM7_Electronic_Energy_ev	-87147.74623
PM7_Dipole_Debye	5.92086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	0.594
PM7_COSMO_Area_square_ang	592.36
PM7_COSMO_Volue_cubic_ang	923.42
PM7_Electron_Affinity_ev	-0.594
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.979
PM7_Global_Hardness_ev	4.9895
PM7_Global_Softness_ev	0.2004208838560978
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.247375
PM7_Electrophilicity_ev	1.9361078514881251
OPENEYE_Name	(2~{S})-2-hydroxy-~{N}-[(1~{R},2~{S},3~{E},7~{E})-2-hydroxy-1-(hydroxymethyl)-8-methyl-heptadeca-3,7-dienyl]octadecanamide
SMILES	C(=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCC)O)O)CCC=C(C)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H]([C@H](/C=C/CC/C=C(/CCCCCCCCC)C)O)CO)O
InChI	1/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/f/h38H
InChI_3D	1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+/t34-,35+,36+/m1/s1
AuxInfo	1/1/N:8,7,6,13,12,16,15,19,18,22,21,23,24,25,26,27,28,29,20,30,17,31,9,14,10,32,1,11,3,2,33,34,4,37,35,36,5,38,40,41,42,39/F:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s4;;;s1;s3s9;s4;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s2;s5s33;s34s35;s5s37;d5;s34;s35;s36;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;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;s34;s35;s36;s37;s38;s40;s41;s42;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;2.2321,-2.5981,0;-1.5,4.3301,0;8,3.4641,0;16.9545,5.9019,0;-.5,.866,0;-1,1.7321,0;0,3.4641,0;7,3.4641,0;16.0885,5.4019,0;1,3.4641,0;6,3.4641,0;15.2224,4.9019,0;2,3.4641,0;5,3.4641,0;14.3564,4.4019,0;3,3.4641,0;4,3.4641,0;13.4904,3.9019,0;12.6244,3.4019,0;11.7583,2.9019,0;10.8923,2.4019,0;10.0263,1.9019,0;9.1603,1.4019,0;8.2942,.9019,0;7.4282,.4019,0;6.5622,-.0981,0;5.6962,-.5981,0;4.8301,-1.0981,0;3.9641,-1.5981,0;1,-3.4641,0;0,-1.7321,0;3.0981,-2.0981,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;1.5,-4.3301,0;-.866,-2.2321,0;3.5981,-2.9641,0;.5,0,0;-1,-.866,0;-2,2.5981,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;8,2.9641,0;8,3.9641,0;8.5,3.4641,0;17.2045,5.4689,0;16.7045,6.3349,0;17.3875,6.1519,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;0,2.9641,0;0,3.9641,0;7,3.9641,0;7,2.9641,0;15.8385,5.8349,0;16.3385,4.9689,0;1,2.9641,0;1,3.9641,0;6,3.9641,0;6,2.9641,0;14.9724,5.3349,0;15.4724,4.4689,0;2,2.9641,0;2,3.9641,0;5,3.9641,0;5,2.9641,0;14.1064,4.8349,0;14.6064,3.9689,0;3,2.9641,0;3,3.9641,0;4,3.9641,0;4,2.9641,0;13.2404,4.3349,0;13.7404,3.4689,0;12.3744,3.8349,0;12.8744,2.9689,0;11.5083,3.3349,0;12.0083,2.4689,0;10.6423,2.8349,0;11.1423,1.9689,0;9.7763,2.3349,0;10.2763,1.4689,0;8.9103,1.8349,0;9.4103,.9689,0;8.0442,1.3349,0;8.5442,.4689,0;7.1782,.8349,0;7.6782,-.0311,0;6.3122,.3349,0;6.8122,-.5311,0;5.4462,-.1651,0;5.9462,-1.0311,0;4.5801,-.6651,0;5.0801,-1.5311,0;3.7141,-1.1651,0;4.2141,-2.0311,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;2.8481,-1.6651,0;.067,-2.8481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;3.3481,-3.3971,0;
Duplicates	ChEBI192174_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192174_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192174_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192174_s0.sdf