CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192186_s0 (105836)

Formula C₃₅H₆₇NO₄

MW 565.92

InChIKey KFKYRFWJZNSCGH-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 34

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 11.04

logP 9.0908

PSA 89.79

MR 175.898

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.73897

PM7_Total_Energy_ev -6573.86037

PM7_Electronic_Energy_ev -70220.14613

PM7_Dipole_Debye 6.69476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 672.49

PM7_COSMO_Volue_cubic_ang 848.71

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.6395424063116373

OPENEYE_Name (2~{S})-2-hydroxy-~{N}-[(1~{S},2~{S},3~{E},5~{E})-2-hydroxy-1-(hydroxymethyl)tetradeca-3,5-dienyl]icosanamide

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

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

InChI 1/C35H67NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)35(40)36-32(31-37)33(38)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,32-34,37-39H,3-22,24,26,28,30-31H2,1-2H3,(H,36,40)/f/h36H

InChI_3D 1S/C35H67NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)35(40)36-32(31-37)33(38)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,32-34,37-39H,3-22,24,26,28,30-31H2,1-2H3,(H,36,40)/b25-23+,29-27+/t32-,33-,34-/m0/s1

AuxInfo 1/1/N:7,6,10,9,13,12,16,15,18,17,19,14,20,11,21,22,23,24,25,26,8,27,3,28,1,29,2,30,4,31,32,35,33,34,5,36,38,39,40,37/F:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;s4;s5s31;s32s33;s5s35;d5;s32;s33;s34;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;s34;s35;s36;s38;s39;s40;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.7321,-3.4641,0;3.5,7.7942,0;-19.1865,6.0359,0;0,1.7321,0;3,6.9282,0;-18.3205,5.5359,0;.5,2.5981,0;2.5,6.0622,0;-17.4545,5.0359,0;1,3.4641,0;2,5.1962,0;-16.5885,4.5359,0;1.5,4.3301,0;-15.7224,4.0359,0;-14.8564,3.5359,0;-13.9904,3.0359,0;-13.1244,2.5359,0;-12.2583,2.0359,0;-11.3923,1.5359,0;-10.5263,1.0359,0;-9.6603,.5359,0;-8.7942,.0359,0;-7.9282,-.4641,0;-7.0622,-.9641,0;-6.1962,-1.4641,0;-5.3301,-1.9641,0;-4.4641,-2.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-3.5981,-2.9641,0;-1,-3.4641,0;-1.866,-2.9641,0;-2.7321,-4.4641,0;-2,-5.1962,0;.366,-3.0981,0;-4.0981,-3.8301,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;-19.4365,5.6029,0;-18.9365,6.4689,0;-19.6196,6.2859,0;-.433,1.9821,0;.433,1.4821,0;3.433,6.6782,0;2.567,7.1782,0;-18.0705,5.9689,0;-18.5705,5.1029,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;-17.2045,5.4689,0;-17.7045,4.6029,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;-16.3385,4.9689,0;-16.8385,4.1029,0;1.067,4.5801,0;1.933,4.0801,0;-15.4724,4.4689,0;-15.9724,3.6029,0;-14.6064,3.9689,0;-15.1064,3.1029,0;-13.7404,3.4689,0;-14.2404,2.6029,0;-12.8744,2.9689,0;-13.3744,2.1029,0;-12.0083,2.4689,0;-12.5083,1.6029,0;-11.1423,1.9689,0;-11.6423,1.1029,0;-10.2763,1.4689,0;-10.7763,.6029,0;-9.4103,.9689,0;-9.9103,.1029,0;-8.5442,.4689,0;-9.0442,-.3971,0;-7.6782,-.0311,0;-8.1782,-.8971,0;-6.8122,-.5311,0;-7.3122,-1.3971,0;-5.9462,-1.0311,0;-6.4462,-1.8971,0;-5.0801,-1.5311,0;-5.5801,-2.3971,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-3.3481,-2.5311,0;-.567,-3.7141,0;-1.866,-2.4641,0;-1.75,-5.6292,0;.799,-2.8481,0;-3.8481,-4.2631,0;

Duplicates ChEBI192186_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192186_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192186_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192186_s0.sdf

Formula	C₃₅H₆₇NO₄
MW	565.92
InChIKey	KFKYRFWJZNSCGH-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	34
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	11.04
logP	9.0908
PSA	89.79
MR	175.898
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.73897
PM7_Total_Energy_ev	-6573.86037
PM7_Electronic_Energy_ev	-70220.14613
PM7_Dipole_Debye	6.69476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	672.49
PM7_COSMO_Volue_cubic_ang	848.71
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.6395424063116373
OPENEYE_Name	(2~{S})-2-hydroxy-~{N}-[(1~{S},2~{S},3~{E},5~{E})-2-hydroxy-1-(hydroxymethyl)tetradeca-3,5-dienyl]icosanamide
SMILES	C(=CCCCCCCCC)C=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCCC)O)CO)O
InChI	1/C35H67NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)35(40)36-32(31-37)33(38)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,32-34,37-39H,3-22,24,26,28,30-31H2,1-2H3,(H,36,40)/f/h36H
InChI_3D	1S/C35H67NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)35(40)36-32(31-37)33(38)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,32-34,37-39H,3-22,24,26,28,30-31H2,1-2H3,(H,36,40)/b25-23+,29-27+/t32-,33-,34-/m0/s1
AuxInfo	1/1/N:7,6,10,9,13,12,16,15,18,17,19,14,20,11,21,22,23,24,25,26,8,27,3,28,1,29,2,30,4,31,32,35,33,34,5,36,38,39,40,37/F:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;s4;s5s31;s32s33;s5s35;d5;s32;s33;s34;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;s34;s35;s36;s38;s39;s40;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.7321,-3.4641,0;3.5,7.7942,0;-19.1865,6.0359,0;0,1.7321,0;3,6.9282,0;-18.3205,5.5359,0;.5,2.5981,0;2.5,6.0622,0;-17.4545,5.0359,0;1,3.4641,0;2,5.1962,0;-16.5885,4.5359,0;1.5,4.3301,0;-15.7224,4.0359,0;-14.8564,3.5359,0;-13.9904,3.0359,0;-13.1244,2.5359,0;-12.2583,2.0359,0;-11.3923,1.5359,0;-10.5263,1.0359,0;-9.6603,.5359,0;-8.7942,.0359,0;-7.9282,-.4641,0;-7.0622,-.9641,0;-6.1962,-1.4641,0;-5.3301,-1.9641,0;-4.4641,-2.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-3.5981,-2.9641,0;-1,-3.4641,0;-1.866,-2.9641,0;-2.7321,-4.4641,0;-2,-5.1962,0;.366,-3.0981,0;-4.0981,-3.8301,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;-19.4365,5.6029,0;-18.9365,6.4689,0;-19.6196,6.2859,0;-.433,1.9821,0;.433,1.4821,0;3.433,6.6782,0;2.567,7.1782,0;-18.0705,5.9689,0;-18.5705,5.1029,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;-17.2045,5.4689,0;-17.7045,4.6029,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;-16.3385,4.9689,0;-16.8385,4.1029,0;1.067,4.5801,0;1.933,4.0801,0;-15.4724,4.4689,0;-15.9724,3.6029,0;-14.6064,3.9689,0;-15.1064,3.1029,0;-13.7404,3.4689,0;-14.2404,2.6029,0;-12.8744,2.9689,0;-13.3744,2.1029,0;-12.0083,2.4689,0;-12.5083,1.6029,0;-11.1423,1.9689,0;-11.6423,1.1029,0;-10.2763,1.4689,0;-10.7763,.6029,0;-9.4103,.9689,0;-9.9103,.1029,0;-8.5442,.4689,0;-9.0442,-.3971,0;-7.6782,-.0311,0;-8.1782,-.8971,0;-6.8122,-.5311,0;-7.3122,-1.3971,0;-5.9462,-1.0311,0;-6.4462,-1.8971,0;-5.0801,-1.5311,0;-5.5801,-2.3971,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-3.3481,-2.5311,0;-.567,-3.7141,0;-1.866,-2.4641,0;-1.75,-5.6292,0;.799,-2.8481,0;-3.8481,-4.2631,0;
Duplicates	ChEBI192186_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192186_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192186_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192186_s0.sdf