CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183018_s0 (97903)

Formula C₃₆H₇₁NO₄

MW 581.96

InChIKey ROZJTQYOTSOLJY-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 36

Unbranched_Chain 18

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 11.78

logP 9.7049

PSA 89.79

MR 181.179

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.98211

PM7_Total_Energy_ev -6751.39668

PM7_Electronic_Energy_ev -73115.64145

PM7_Dipole_Debye 6.29274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 0.451

PM7_COSMO_Area_square_ang 702.48

PM7_COSMO_Volue_cubic_ang 872.1

PM7_Electron_Affinity_ev -0.451

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 10.214

PM7_Global_Hardness_ev 5.107

PM7_Global_Softness_ev 0.1958096729978461

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.27675

PM7_Electrophilicity_ev 2.1224139416487176

OPENEYE_Name (2~{S})-2-hydroxy-~{N}-[(~{E},1~{S},2~{S})-2-hydroxy-1-(hydroxymethyl)pentadec-3-enyl]icosanamide

SMILES C(=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCCCC)O)O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCC)O)CO)O

InChI 1/C36H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/f/h37H

InChI_3D 1S/C36H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/b30-28+/t33-,34-,35-/m0/s1

AuxInfo 1/1/N:5,4,8,7,11,10,14,13,17,16,20,19,21,18,22,23,24,25,26,15,27,12,28,9,29,6,30,1,31,2,32,33,36,34,35,3,37,39,40,41,38/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s2;s3s32;s33s34;s3s36;d3;s33;s34;s35;s1;s2;s4;s4;s4;s5;s5;s5;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;s32;s33;s33;s34;s35;s36;s37;s39;s40;s41;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-5.5,9.5263,0;18.6865,6.9019,0;-.5,.866,0;-5,8.6603,0;17.8205,6.4019,0;-1,1.7321,0;-4.5,7.7942,0;16.9545,5.9019,0;-1.5,2.5981,0;-4,6.9282,0;16.0885,5.4019,0;-2,3.4641,0;-3.5,6.0622,0;15.2224,4.9019,0;-2.5,4.3301,0;-3,5.1962,0;14.3564,4.4019,0;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;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;18.9365,6.4689,0;18.4365,7.3349,0;19.1196,7.1519,0;-.933,.616,0;-.067,1.116,0;-4.567,8.9103,0;-5.433,8.4103,0;17.5705,6.8349,0;18.0705,5.9689,0;-1.433,1.4821,0;-.567,1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;16.7045,6.3349,0;17.2045,5.4689,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;15.8385,5.8349,0;16.3385,4.9689,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;14.9724,5.3349,0;15.4724,4.4689,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;14.1064,4.8349,0;14.6064,3.9689,0;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 ChEBI183018_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183018_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183018_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183018_s0.sdf

Formula	C₃₆H₇₁NO₄
MW	581.96
InChIKey	ROZJTQYOTSOLJY-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	36
Unbranched_Chain	18
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	11.78
logP	9.7049
PSA	89.79
MR	181.179
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.98211
PM7_Total_Energy_ev	-6751.39668
PM7_Electronic_Energy_ev	-73115.64145
PM7_Dipole_Debye	6.29274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	0.451
PM7_COSMO_Area_square_ang	702.48
PM7_COSMO_Volue_cubic_ang	872.1
PM7_Electron_Affinity_ev	-0.451
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	10.214
PM7_Global_Hardness_ev	5.107
PM7_Global_Softness_ev	0.1958096729978461
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.27675
PM7_Electrophilicity_ev	2.1224139416487176
OPENEYE_Name	(2~{S})-2-hydroxy-~{N}-[(~{E},1~{S},2~{S})-2-hydroxy-1-(hydroxymethyl)pentadec-3-enyl]icosanamide
SMILES	C(=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCCCC)O)O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCC)O)CO)O
InChI	1/C36H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/f/h37H
InChI_3D	1S/C36H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/b30-28+/t33-,34-,35-/m0/s1
AuxInfo	1/1/N:5,4,8,7,11,10,14,13,17,16,20,19,21,18,22,23,24,25,26,15,27,12,28,9,29,6,30,1,31,2,32,33,36,34,35,3,37,39,40,41,38/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s2;s3s32;s33s34;s3s36;d3;s33;s34;s35;s1;s2;s4;s4;s4;s5;s5;s5;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;s32;s33;s33;s34;s35;s36;s37;s39;s40;s41;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-5.5,9.5263,0;18.6865,6.9019,0;-.5,.866,0;-5,8.6603,0;17.8205,6.4019,0;-1,1.7321,0;-4.5,7.7942,0;16.9545,5.9019,0;-1.5,2.5981,0;-4,6.9282,0;16.0885,5.4019,0;-2,3.4641,0;-3.5,6.0622,0;15.2224,4.9019,0;-2.5,4.3301,0;-3,5.1962,0;14.3564,4.4019,0;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;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;18.9365,6.4689,0;18.4365,7.3349,0;19.1196,7.1519,0;-.933,.616,0;-.067,1.116,0;-4.567,8.9103,0;-5.433,8.4103,0;17.5705,6.8349,0;18.0705,5.9689,0;-1.433,1.4821,0;-.567,1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;16.7045,6.3349,0;17.2045,5.4689,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;15.8385,5.8349,0;16.3385,4.9689,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;14.9724,5.3349,0;15.4724,4.4689,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;14.1064,4.8349,0;14.6064,3.9689,0;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	ChEBI183018_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183018_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183018_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183018_s0.sdf