CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188230_s0 (102584)

Formula C₄₀H₇₇NO₄

MW 636.05

InChIKey WMQHIWCKBUPFCV-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 39

Unbranched_Chain 22

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 13.51

logP 11.0413

PSA 89.79

MR 199.933

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.73143

PM7_Total_Energy_ev -7323.45181

PM7_Electronic_Energy_ev -89502.91323

PM7_Dipole_Debye 6.9269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 700.62

PM7_COSMO_Volue_cubic_ang 966.22

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.55743550247117

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

SMILES C(=CCCCCCCCCC)C=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)O)O

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

InChI 1/C40H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,37-39,42-44H,3-27,29,31,33,35-36H2,1-2H3,(H,41,45)/f/h41H

InChI_3D 1S/C40H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,37-39,42-44H,3-27,29,31,33,35-36H2,1-2H3,(H,41,45)/b30-28+,34-32+/t37-,38-,39-/m0/s1

AuxInfo 1/1/N:7,6,10,9,13,12,16,15,19,18,20,17,21,14,22,23,24,25,26,27,28,29,30,11,31,8,32,3,33,1,34,2,35,4,36,37,40,38,39,5,41,43,44,45,42/F:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;s4;s5s36;s37s38;s5s40;d5;s37;s38;s39;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s43;s44;s45;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.7321,-3.4641,0;4,8.6603,0;-22.6506,8.0359,0;0,1.7321,0;3.5,7.7942,0;-21.7846,7.5359,0;.5,2.5981,0;3,6.9282,0;-20.9186,7.0359,0;1,3.4641,0;2.5,6.0622,0;-20.0526,6.5359,0;1.5,4.3301,0;2,5.1962,0;-19.1865,6.0359,0;-18.3205,5.5359,0;-17.4545,5.0359,0;-16.5885,4.5359,0;-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;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-22.9006,7.6029,0;-22.4006,8.4689,0;-23.0837,8.2859,0;-.433,1.9821,0;.433,1.4821,0;3.933,7.5442,0;3.067,8.0442,0;-21.5346,7.9689,0;-22.0346,7.1029,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;-20.6686,7.4689,0;-21.1686,6.6029,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;-19.8026,6.9689,0;-20.3026,6.1029,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-18.9365,6.4689,0;-19.4365,5.6029,0;-18.0705,5.9689,0;-18.5705,5.1029,0;-17.2045,5.4689,0;-17.7045,4.6029,0;-16.3385,4.9689,0;-16.8385,4.1029,0;-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 ChEBI188230_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188230_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188230_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188230_s0.sdf

Formula	C₄₀H₇₇NO₄
MW	636.05
InChIKey	WMQHIWCKBUPFCV-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	39
Unbranched_Chain	22
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	13.51
logP	11.0413
PSA	89.79
MR	199.933
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.73143
PM7_Total_Energy_ev	-7323.45181
PM7_Electronic_Energy_ev	-89502.91323
PM7_Dipole_Debye	6.9269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	700.62
PM7_COSMO_Volue_cubic_ang	966.22
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.55743550247117
OPENEYE_Name	(2~{S})-2-hydroxy-~{N}-[(1~{S},2~{S},3~{E},5~{E})-2-hydroxy-1-(hydroxymethyl)pentadeca-3,5-dienyl]tetracosanamide
SMILES	C(=CCCCCCCCCC)C=CC(C(CO)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCCCC)O)CO)O
InChI	1/C40H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,37-39,42-44H,3-27,29,31,33,35-36H2,1-2H3,(H,41,45)/f/h41H
InChI_3D	1S/C40H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,37-39,42-44H,3-27,29,31,33,35-36H2,1-2H3,(H,41,45)/b30-28+,34-32+/t37-,38-,39-/m0/s1
AuxInfo	1/1/N:7,6,10,9,13,12,16,15,19,18,20,17,21,14,22,23,24,25,26,27,28,29,30,11,31,8,32,3,33,1,34,2,35,4,36,37,40,38,39,5,41,43,44,45,42/F:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;s4;s5s36;s37s38;s5s40;d5;s37;s38;s39;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s43;s44;s45;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.7321,-3.4641,0;4,8.6603,0;-22.6506,8.0359,0;0,1.7321,0;3.5,7.7942,0;-21.7846,7.5359,0;.5,2.5981,0;3,6.9282,0;-20.9186,7.0359,0;1,3.4641,0;2.5,6.0622,0;-20.0526,6.5359,0;1.5,4.3301,0;2,5.1962,0;-19.1865,6.0359,0;-18.3205,5.5359,0;-17.4545,5.0359,0;-16.5885,4.5359,0;-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;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-22.9006,7.6029,0;-22.4006,8.4689,0;-23.0837,8.2859,0;-.433,1.9821,0;.433,1.4821,0;3.933,7.5442,0;3.067,8.0442,0;-21.5346,7.9689,0;-22.0346,7.1029,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;-20.6686,7.4689,0;-21.1686,6.6029,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;-19.8026,6.9689,0;-20.3026,6.1029,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-18.9365,6.4689,0;-19.4365,5.6029,0;-18.0705,5.9689,0;-18.5705,5.1029,0;-17.2045,5.4689,0;-17.7045,4.6029,0;-16.3385,4.9689,0;-16.8385,4.1029,0;-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	ChEBI188230_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188230_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188230_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188230_s0.sdf