CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192181_s0 (105834)

Formula C₃₅H₆₇NO₄

MW 565.92

InChIKey ZVEQCJWYRWKARO-ACIDLTHQNA-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 14

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 9.79

logP 9.0908

PSA 89.79

MR 175.898

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.85822

PM7_Total_Energy_ev -6573.90906

PM7_Electronic_Energy_ev -79349.90943

PM7_Dipole_Debye 4.85185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev 0.672

PM7_COSMO_Area_square_ang 601.43

PM7_COSMO_Volue_cubic_ang 861.19

PM7_Electron_Affinity_ev -0.672

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 10.12

PM7_Global_Hardness_ev 5.06

PM7_Global_Softness_ev 0.1976284584980237

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -1.265

PM7_Electrophilicity_ev 1.9026229249011857

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]hexadecanamide

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

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

InChI 1/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/f/h36H

InChI_3D 1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+/t32-,33+,34+/m1/s1

AuxInfo 1/1/N:8,7,6,13,12,16,15,19,18,22,21,23,24,25,26,27,20,28,17,29,9,14,10,30,1,11,3,2,31,32,4,35,33,34,5,36,38,39,40,37/F:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s2;s5s31;s32s33;s5s35;d5;s32;s33;s34;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;s34;s35;s36;s38;s39;s40;/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;15.2224,4.9019,0;-.5,.866,0;-1,1.7321,0;0,3.4641,0;7,3.4641,0;14.3564,4.4019,0;1,3.4641,0;6,3.4641,0;13.4904,3.9019,0;2,3.4641,0;5,3.4641,0;12.6244,3.4019,0;3,3.4641,0;4,3.4641,0;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;14.9724,5.3349,0;15.4724,4.4689,0;15.6554,5.1519,0;-.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;14.6064,3.9689,0;14.1064,4.8349,0;1,2.9641,0;1,3.9641,0;6,3.9641,0;6,2.9641,0;13.7404,3.4689,0;13.2404,4.3349,0;2,2.9641,0;2,3.9641,0;5,3.9641,0;5,2.9641,0;12.8744,2.9689,0;12.3744,3.8349,0;3,2.9641,0;3,3.9641,0;4,3.9641,0;4,2.9641,0;12.0083,2.4689,0;11.5083,3.3349,0;11.1423,1.9689,0;10.6423,2.8349,0;10.2763,1.4689,0;9.7763,2.3349,0;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 ChEBI192181_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192181_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192181_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192181_s0.sdf

Formula	C₃₅H₆₇NO₄
MW	565.92
InChIKey	ZVEQCJWYRWKARO-ACIDLTHQNA-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	14
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	9.79
logP	9.0908
PSA	89.79
MR	175.898
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.85822
PM7_Total_Energy_ev	-6573.90906
PM7_Electronic_Energy_ev	-79349.90943
PM7_Dipole_Debye	4.85185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	0.672
PM7_COSMO_Area_square_ang	601.43
PM7_COSMO_Volue_cubic_ang	861.19
PM7_Electron_Affinity_ev	-0.672
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	10.12
PM7_Global_Hardness_ev	5.06
PM7_Global_Softness_ev	0.1976284584980237
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-1.265
PM7_Electrophilicity_ev	1.9026229249011857
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]hexadecanamide
SMILES	C(=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCC)O)O)CCC=C(C)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H]([C@H](/C=C/CC/C=C(/CCCCCCCCC)C)O)CO)O
InChI	1/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/f/h36H
InChI_3D	1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+/t32-,33+,34+/m1/s1
AuxInfo	1/1/N:8,7,6,13,12,16,15,19,18,22,21,23,24,25,26,27,20,28,17,29,9,14,10,30,1,11,3,2,31,32,4,35,33,34,5,36,38,39,40,37/F:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s2;s5s31;s32s33;s5s35;d5;s32;s33;s34;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;s34;s35;s36;s38;s39;s40;/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;15.2224,4.9019,0;-.5,.866,0;-1,1.7321,0;0,3.4641,0;7,3.4641,0;14.3564,4.4019,0;1,3.4641,0;6,3.4641,0;13.4904,3.9019,0;2,3.4641,0;5,3.4641,0;12.6244,3.4019,0;3,3.4641,0;4,3.4641,0;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;14.9724,5.3349,0;15.4724,4.4689,0;15.6554,5.1519,0;-.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;14.6064,3.9689,0;14.1064,4.8349,0;1,2.9641,0;1,3.9641,0;6,3.9641,0;6,2.9641,0;13.7404,3.4689,0;13.2404,4.3349,0;2,2.9641,0;2,3.9641,0;5,3.9641,0;5,2.9641,0;12.8744,2.9689,0;12.3744,3.8349,0;3,2.9641,0;3,3.9641,0;4,3.9641,0;4,2.9641,0;12.0083,2.4689,0;11.5083,3.3349,0;11.1423,1.9689,0;10.6423,2.8349,0;10.2763,1.4689,0;9.7763,2.3349,0;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	ChEBI192181_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192181_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192181_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192181_s0.sdf