CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183016 (97902)

Formula C₃₄H₆₇NO₄

MW 553.91

InChIKey YHEYVZJWYNYBFN-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 34

Unbranched_Chain 15

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 10.39

logP 8.9247

PSA 89.79

MR 171.565

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.6314

PM7_Total_Energy_ev -6451.25681

PM7_Electronic_Energy_ev -76450.57775

PM7_Dipole_Debye 7.93678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev 0.89

PM7_COSMO_Area_square_ang 606.86

PM7_COSMO_Volue_cubic_ang 846.72

PM7_Electron_Affinity_ev -0.89

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 10.476

PM7_Global_Hardness_ev 5.238

PM7_Global_Softness_ev 0.19091256204658266

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.3095

PM7_Electrophilicity_ev 1.804610920198549

OPENEYE_Name (2~{R})-2-hydroxy-~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-7-enyl]hexadecanamide

SMILES C(=CCCCCC(C(CO)NC(=O)C(CCCCCCCCCCCCCC)O)O)CCCCCCCCC

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

InChI 1/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,31-33,36-38H,3-18,21-30H2,1-2H3,(H,35,39)/f/h35H

InChI_3D 1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,31-33,36-38H,3-18,21-30H2,1-2H3,(H,35,39)/b20-19+/t31-,32+,33+/m0/s1

AuxInfo 1/1/N:4,5,8,9,12,13,16,17,19,20,18,21,14,22,10,23,6,24,1,2,25,7,26,11,27,15,28,30,29,31,33,34,32,3,35,37,39,38,36/F:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s18;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s15;;s3s29;s31;s30s33;s3s33;d3;s31;s32;s34;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;s33;s34;s35;s37;s38;s39;/rC:;-.5,-.866,0;4.2321,-6.0622,0;-4.5,7.7942,0;17.2224,1.4378,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;16.3564,.9378,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;15.4904,.4378,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;14.6244,-.0622,0;-2,3.4641,0;-2.5,4.3301,0;13.7583,-.5622,0;12.8923,-1.0622,0;12.0263,-1.5622,0;11.1603,-2.0622,0;10.2942,-2.5622,0;9.4282,-3.0622,0;8.5622,-3.5622,0;7.6962,-4.0622,0;6.8301,-4.5622,0;5.9641,-5.0622,0;1.5,-4.3301,0;3,-6.9282,0;5.0981,-5.5622,0;2.5,-6.0622,0;2,-5.1962,0;3.366,-5.5622,0;4.2321,-7.0622,0;3.5,-7.7942,0;5.5981,-6.4282,0;1.134,-5.6962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;17.4724,1.0048,0;16.9724,1.8708,0;17.6555,1.6878,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;16.1064,1.3708,0;16.6064,.5048,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-3.067,6.3122,0;-3.933,5.8122,0;15.2404,.8708,0;15.7404,.0048,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-2.567,5.4462,0;-3.433,4.9462,0;14.3744,.3708,0;14.8744,-.4952,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;13.5083,-.1292,0;14.0083,-.9952,0;12.6423,-.6292,0;13.1423,-1.4952,0;11.7763,-1.1292,0;12.2763,-1.9952,0;10.9103,-1.6292,0;11.4103,-2.4952,0;10.0442,-2.1292,0;10.5442,-2.9952,0;9.1782,-2.6292,0;9.6782,-3.4952,0;8.3122,-3.1292,0;8.8122,-3.9952,0;7.4462,-3.6292,0;7.9462,-4.4952,0;6.5801,-4.1292,0;7.0801,-4.9952,0;5.7141,-4.6292,0;6.2141,-5.4952,0;1.067,-4.5801,0;1.933,-4.0801,0;2.567,-7.1782,0;3.433,-6.6782,0;4.8481,-5.1292,0;2.067,-6.3122,0;2.433,-4.9462,0;3.366,-5.0622,0;3.25,-8.2272,0;5.3481,-6.8612,0;.701,-5.4462,0;

Duplicates ChEBI183016

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183016.sdf

Formula	C₃₄H₆₇NO₄
MW	553.91
InChIKey	YHEYVZJWYNYBFN-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	34
Unbranched_Chain	15
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	10.39
logP	8.9247
PSA	89.79
MR	171.565
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.6314
PM7_Total_Energy_ev	-6451.25681
PM7_Electronic_Energy_ev	-76450.57775
PM7_Dipole_Debye	7.93678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	0.89
PM7_COSMO_Area_square_ang	606.86
PM7_COSMO_Volue_cubic_ang	846.72
PM7_Electron_Affinity_ev	-0.89
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	10.476
PM7_Global_Hardness_ev	5.238
PM7_Global_Softness_ev	0.19091256204658266
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.3095
PM7_Electrophilicity_ev	1.804610920198549
OPENEYE_Name	(2~{R})-2-hydroxy-~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-7-enyl]hexadecanamide
SMILES	C(=CCCCCC(C(CO)NC(=O)C(CCCCCCCCCCCCCC)O)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](CCCC/C=C/CCCCCCCCC)O)CO)O
InChI	1/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,31-33,36-38H,3-18,21-30H2,1-2H3,(H,35,39)/f/h35H
InChI_3D	1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,31-33,36-38H,3-18,21-30H2,1-2H3,(H,35,39)/b20-19+/t31-,32+,33+/m0/s1
AuxInfo	1/1/N:4,5,8,9,12,13,16,17,19,20,18,21,14,22,10,23,6,24,1,2,25,7,26,11,27,15,28,30,29,31,33,34,32,3,35,37,39,38,36/F:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s18;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s15;;s3s29;s31;s30s33;s3s33;d3;s31;s32;s34;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;s33;s34;s35;s37;s38;s39;/rC:;-.5,-.866,0;4.2321,-6.0622,0;-4.5,7.7942,0;17.2224,1.4378,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;16.3564,.9378,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;15.4904,.4378,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;14.6244,-.0622,0;-2,3.4641,0;-2.5,4.3301,0;13.7583,-.5622,0;12.8923,-1.0622,0;12.0263,-1.5622,0;11.1603,-2.0622,0;10.2942,-2.5622,0;9.4282,-3.0622,0;8.5622,-3.5622,0;7.6962,-4.0622,0;6.8301,-4.5622,0;5.9641,-5.0622,0;1.5,-4.3301,0;3,-6.9282,0;5.0981,-5.5622,0;2.5,-6.0622,0;2,-5.1962,0;3.366,-5.5622,0;4.2321,-7.0622,0;3.5,-7.7942,0;5.5981,-6.4282,0;1.134,-5.6962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;17.4724,1.0048,0;16.9724,1.8708,0;17.6555,1.6878,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;16.1064,1.3708,0;16.6064,.5048,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-3.067,6.3122,0;-3.933,5.8122,0;15.2404,.8708,0;15.7404,.0048,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-2.567,5.4462,0;-3.433,4.9462,0;14.3744,.3708,0;14.8744,-.4952,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;13.5083,-.1292,0;14.0083,-.9952,0;12.6423,-.6292,0;13.1423,-1.4952,0;11.7763,-1.1292,0;12.2763,-1.9952,0;10.9103,-1.6292,0;11.4103,-2.4952,0;10.0442,-2.1292,0;10.5442,-2.9952,0;9.1782,-2.6292,0;9.6782,-3.4952,0;8.3122,-3.1292,0;8.8122,-3.9952,0;7.4462,-3.6292,0;7.9462,-4.4952,0;6.5801,-4.1292,0;7.0801,-4.9952,0;5.7141,-4.6292,0;6.2141,-5.4952,0;1.067,-4.5801,0;1.933,-4.0801,0;2.567,-7.1782,0;3.433,-6.6782,0;4.8481,-5.1292,0;2.067,-6.3122,0;2.433,-4.9462,0;3.366,-5.0622,0;3.25,-8.2272,0;5.3481,-6.8612,0;.701,-5.4462,0;
Duplicates	ChEBI183016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183016.sdf