CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196790 (2539620)

Formula C₄₃H₈₇NO₅

MW 698.16

InChIKey QYHXUBBFXAZZMY-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 45

Unbranched_Chain 21

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 15.1

logP 11.6304

PSA 110.02

MR 216.464

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.02847

PM7_Total_Energy_ev -8123.90994

PM7_Electronic_Energy_ev -100058.19519

PM7_Dipole_Debye 5.01873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.199

PM7_LUMO_Energy_ev 0.808

PM7_COSMO_Area_square_ang 794.1

PM7_COSMO_Volue_cubic_ang 1077.48

PM7_Electron_Affinity_ev -0.808

PM7_Ionization_Energy_ev 10.199

PM7_Energy_Gap_ev 11.007

PM7_Global_Hardness_ev 5.5035

PM7_Global_Softness_ev 0.18170255292086854

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.375875

PM7_Electrophilicity_ev 2.003063527755065

OPENEYE_Name (2~{R})-~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-(hydroxymethyl)tetracosyl]-2-hydroxy-octadecanamide

SMILES C(=O)(C(CCCCCCCCCCCCCCCC)O)NC(CO)C(C(CCCCCCCCCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)CO)O)O

InChI 1/C43H87NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-40(46)42(48)39(38-45)44-43(49)41(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)/f/h44H

InChI_3D 1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-40(46)42(48)39(38-45)44-43(49)41(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)/t39-,40+,41+,42-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,27,30,29,32,31,34,33,36,35,38,37,39,41,42,40,43,1,44,46,48,47,49,45/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s19;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;s1s37;s39;s38;s41s42;s1s41;d1;s39;s40;s42;s43;s2;s2;s2;s3;s3;s3;s4;s4;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s47;s48;s49;/rC:;-19.9186,13.232,0;-8.5,-14.7224,0;-19.0526,12.732,0;-8,-13.8564,0;-18.1865,12.232,0;-7.5,-12.9904,0;-17.3205,11.732,0;-7,-12.1244,0;-16.4545,11.232,0;-6.5,-11.2583,0;-15.5885,10.732,0;-6,-10.3923,0;-14.7224,10.232,0;-5.5,-9.5263,0;-13.8564,9.732,0;-5,-8.6603,0;-12.9904,9.232,0;-4.5,-7.7942,0;-12.1244,8.732,0;-11.2583,8.232,0;-10.3923,7.732,0;-9.5263,7.232,0;-8.6603,6.7321,0;-4,-6.9282,0;-7.7942,6.2321,0;-3.5,-6.0622,0;-6.9282,5.7321,0;-3,-5.1962,0;-6.0622,5.2321,0;-2.5,-4.3301,0;-5.1962,4.7321,0;-2,-3.4641,0;-4.3301,4.2321,0;-1.5,-2.5981,0;-3.4641,3.7321,0;-1,-1.7321,0;-2.5981,3.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;.366,-1.366,0;-2.2321,1.866,0;-.366,3.0981,0;-19.6686,13.6651,0;-20.1686,12.799,0;-20.3516,13.482,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-19.3026,12.299,0;-18.8026,13.1651,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-18.4365,11.799,0;-17.9365,12.6651,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-17.5705,11.299,0;-17.0705,12.1651,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-16.7045,10.799,0;-16.2045,11.6651,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-15.3385,11.1651,0;-15.8385,10.299,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-14.4724,10.6651,0;-14.9724,9.799,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-13.6064,10.1651,0;-14.1064,9.299,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-12.7404,9.6651,0;-13.2404,8.799,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-11.8744,9.1651,0;-12.3744,8.299,0;-11.0083,8.6651,0;-11.5083,7.799,0;-10.1423,8.1651,0;-10.6423,7.299,0;-9.2763,7.6651,0;-9.7763,6.799,0;-8.4103,7.1651,0;-8.9103,6.299,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.6782,6.1651,0;-7.1782,5.299,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.8122,5.6651,0;-6.3122,4.799,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.9462,5.1651,0;-5.4462,4.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.0801,4.6651,0;-4.5801,3.799,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.2141,4.1651,0;-3.7141,3.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.116,1.6651,0;.616,.799,0;-.933,-.616,0;.25,2.1651,0;-1.4821,3.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;.799,-1.116,0;-2.7321,1.866,0;.134,3.0981,0;

Duplicates CHEMBL5196790

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196790.sdf

Formula	C₄₃H₈₇NO₅
MW	698.16
InChIKey	QYHXUBBFXAZZMY-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	45
Unbranched_Chain	21
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	15.1
logP	11.6304
PSA	110.02
MR	216.464
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.02847
PM7_Total_Energy_ev	-8123.90994
PM7_Electronic_Energy_ev	-100058.19519
PM7_Dipole_Debye	5.01873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.199
PM7_LUMO_Energy_ev	0.808
PM7_COSMO_Area_square_ang	794.1
PM7_COSMO_Volue_cubic_ang	1077.48
PM7_Electron_Affinity_ev	-0.808
PM7_Ionization_Energy_ev	10.199
PM7_Energy_Gap_ev	11.007
PM7_Global_Hardness_ev	5.5035
PM7_Global_Softness_ev	0.18170255292086854
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.375875
PM7_Electrophilicity_ev	2.003063527755065
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-(hydroxymethyl)tetracosyl]-2-hydroxy-octadecanamide
SMILES	C(=O)(C(CCCCCCCCCCCCCCCC)O)NC(CO)C(C(CCCCCCCCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)CO)O)O
InChI	1/C43H87NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-40(46)42(48)39(38-45)44-43(49)41(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)/f/h44H
InChI_3D	1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-40(46)42(48)39(38-45)44-43(49)41(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)/t39-,40+,41+,42-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,27,30,29,32,31,34,33,36,35,38,37,39,41,42,40,43,1,44,46,48,47,49,45/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s19;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;s1s37;s39;s38;s41s42;s1s41;d1;s39;s40;s42;s43;s2;s2;s2;s3;s3;s3;s4;s4;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s47;s48;s49;/rC:;-19.9186,13.232,0;-8.5,-14.7224,0;-19.0526,12.732,0;-8,-13.8564,0;-18.1865,12.232,0;-7.5,-12.9904,0;-17.3205,11.732,0;-7,-12.1244,0;-16.4545,11.232,0;-6.5,-11.2583,0;-15.5885,10.732,0;-6,-10.3923,0;-14.7224,10.232,0;-5.5,-9.5263,0;-13.8564,9.732,0;-5,-8.6603,0;-12.9904,9.232,0;-4.5,-7.7942,0;-12.1244,8.732,0;-11.2583,8.232,0;-10.3923,7.732,0;-9.5263,7.232,0;-8.6603,6.7321,0;-4,-6.9282,0;-7.7942,6.2321,0;-3.5,-6.0622,0;-6.9282,5.7321,0;-3,-5.1962,0;-6.0622,5.2321,0;-2.5,-4.3301,0;-5.1962,4.7321,0;-2,-3.4641,0;-4.3301,4.2321,0;-1.5,-2.5981,0;-3.4641,3.7321,0;-1,-1.7321,0;-2.5981,3.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;.366,-1.366,0;-2.2321,1.866,0;-.366,3.0981,0;-19.6686,13.6651,0;-20.1686,12.799,0;-20.3516,13.482,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-19.3026,12.299,0;-18.8026,13.1651,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-18.4365,11.799,0;-17.9365,12.6651,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-17.5705,11.299,0;-17.0705,12.1651,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-16.7045,10.799,0;-16.2045,11.6651,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-15.3385,11.1651,0;-15.8385,10.299,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-14.4724,10.6651,0;-14.9724,9.799,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-13.6064,10.1651,0;-14.1064,9.299,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-12.7404,9.6651,0;-13.2404,8.799,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-11.8744,9.1651,0;-12.3744,8.299,0;-11.0083,8.6651,0;-11.5083,7.799,0;-10.1423,8.1651,0;-10.6423,7.299,0;-9.2763,7.6651,0;-9.7763,6.799,0;-8.4103,7.1651,0;-8.9103,6.299,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.6782,6.1651,0;-7.1782,5.299,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.8122,5.6651,0;-6.3122,4.799,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.9462,5.1651,0;-5.4462,4.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.0801,4.6651,0;-4.5801,3.799,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.2141,4.1651,0;-3.7141,3.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.116,1.6651,0;.616,.799,0;-.933,-.616,0;.25,2.1651,0;-1.4821,3.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;.799,-1.116,0;-2.7321,1.866,0;.134,3.0981,0;
Duplicates	CHEMBL5196790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196790.sdf