CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187066 (101517)

Formula C₃₆H₆₁NO₁₅

MW 747.88

InChIKey GQCJWFPDXATUKS-OJVFMEHVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 39

Unbranched_Chain 6

Chiral_Centers 9

ONatoms 16

HB_Donor 7

HB_Acceptor 13

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.73

logP 4.1617

PSA 271.36

MR 190.149

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -796.54995

PM7_Total_Energy_ev -9866.58926

PM7_Electronic_Energy_ev -126400.72324

PM7_Dipole_Debye 2.3732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev 0.394

PM7_COSMO_Area_square_ang 638.79

PM7_COSMO_Volue_cubic_ang 979.96

PM7_Electron_Affinity_ev -0.394

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 9.847

PM7_Global_Hardness_ev 4.9235

PM7_Global_Softness_ev 0.2031075454453133

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.230875

PM7_Electrophilicity_ev 2.0835148014623743

OPENEYE_Name (2~{R})-2-[2-[(1~{S},3~{S},10~{S},12~{R},13~{R})-13-acetamido-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid

SMILES C(=O)(C)NC(C)C(CC(CCCCCCC(C)CC(C(C(C)CCCC)OC(=O)CC(C(=O)O)CC(=O)O)OC(=O)CC(C(=O)O)CC(=O)O)O)O

Canonical_SMILES CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](CCCCCC[C@@H](C[C@H]([C@H](NC(=O)C)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C

InChI 1/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/f/h37,41,43,47,49H

InChI_3D 1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/t21-,22+,23+,25+,26+,27-,28+,29-,34+/m0/s1

AuxInfo 1/1/N:9,10,11,12,8,17,18,19,20,21,22,24,23,25,26,13,14,15,16,27,30,31,32,1,28,29,33,35,34,2,3,4,5,36,6,7,37,38,49,50,39,45,40,46,41,42,43,47,44,48,51,52/E:(41,42)(43,44)(47,48)(49,50)/F:9,10,11,12,8,17,18,19,20,21,22,24,23,25,26,13,14,15,16,27,30,31,32,1,28,29,33,35,34,2,3,4,5,36,6,7,37,38,49,50,45,39,46,40,41,42,47,43,48,44,51,52/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;;;s2;s3;s4;s5;s9;s17;;s19;s19;s20;s18;s21;s22;;;s6s13s15;s7s14s16;s10s24s26;s11s23;s12;s25s27;s26;s27s32;s31s34;s1s32;d1;d2;d3;d4;d5;d6;d7;s2;s3;s6;s7;s33;s35;s4s34;s5s36;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s29;s30;s31;s32;s33;s34;s35;s36;s37;s45;s46;s47;s48;s49;s50;/rC:;-6.8923,12.0622,0;-14.7583,3.9019,0;-8.8923,8.5981,0;-12.7583,7.366,0;-7.0263,9.8301,0;-14.6244,6.134,0;-.5,-.866,0;-14.2224,11.0981,0;-9.1603,5.866,0;-11.6244,9.5981,0;.866,1.2321,0;-7.3923,11.1962,0;-14.2583,4.7679,0;-8.3923,9.4641,0;-13.2583,6.5,0;-14.7224,10.232,0;-13.8564,9.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-6.9282,5.7321,0;-4.3301,4.2321,0;-12.9904,9.232,0;-7.7942,6.232,0;-3.4641,3.7321,0;-9.5263,7.232,0;-1.7321,2.7321,0;-7.8923,10.3301,0;-13.7583,5.634,0;-8.6603,6.732,0;-12.1244,8.732,0;0,1.7321,0;-2.5981,3.2321,0;-10.3923,7.732,0;-.866,2.2321,0;-11.2583,8.232,0;-.5,.866,0;1,0,0;-7.3923,12.9282,0;-14.2583,3.0359,0;-8.3923,7.732,0;-13.2583,8.232,0;-6.1603,10.3301,0;-15.4904,5.634,0;-5.8923,12.0622,0;-15.7583,3.9019,0;-7.0263,8.8301,0;-14.6244,7.134,0;-2.0981,4.0981,0;-.366,3.0981,0;-9.8923,8.5981,0;-11.7583,7.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-14.6554,11.3481,0;-13.7894,10.8481,0;-13.9724,11.5311,0;-9.5933,6.116,0;-8.7272,5.616,0;-9.4103,5.433,0;-11.1913,9.3481,0;-12.0574,9.8481,0;-11.3744,10.0311,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-7.8253,11.4462,0;-6.9593,10.9462,0;-13.8253,4.5179,0;-14.6913,5.0179,0;-7.9593,9.2141,0;-8.8253,9.7141,0;-13.6913,6.75,0;-12.8253,6.25,0;-14.9724,9.799,0;-15.1554,10.482,0;-14.1064,9.299,0;-13.6064,10.1651,0;-6.3122,4.799,0;-5.8122,5.6651,0;-4.9462,5.1651,0;-5.4462,4.299,0;-6.6782,6.1651,0;-7.1782,5.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-13.2404,8.799,0;-12.7404,9.6651,0;-7.5442,6.6651,0;-8.0442,5.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-9.2763,7.6651,0;-9.7763,6.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;-8.3253,10.5801,0;-13.3253,5.384,0;-8.4103,7.1651,0;-12.3744,8.299,0;.25,2.1651,0;-2.8481,2.799,0;-10.6423,7.299,0;-1.116,1.799,0;-11.0083,8.6651,0;-1,.866,0;-5.6423,12.4952,0;-16.0083,3.4689,0;-6.5933,8.5801,0;-15.0574,7.384,0;-2.3481,4.5311,0;-.616,3.5311,0;

Duplicates ChEBI187066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187066.sdf

Formula	C₃₆H₆₁NO₁₅
MW	747.88
InChIKey	GQCJWFPDXATUKS-OJVFMEHVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	39
Unbranched_Chain	6
Chiral_Centers	9
ONatoms	16
HB_Donor	7
HB_Acceptor	13
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.73
logP	4.1617
PSA	271.36
MR	190.149
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-796.54995
PM7_Total_Energy_ev	-9866.58926
PM7_Electronic_Energy_ev	-126400.72324
PM7_Dipole_Debye	2.3732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	0.394
PM7_COSMO_Area_square_ang	638.79
PM7_COSMO_Volue_cubic_ang	979.96
PM7_Electron_Affinity_ev	-0.394
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	9.847
PM7_Global_Hardness_ev	4.9235
PM7_Global_Softness_ev	0.2031075454453133
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.230875
PM7_Electrophilicity_ev	2.0835148014623743
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{S},10~{S},12~{R},13~{R})-13-acetamido-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid
SMILES	C(=O)(C)NC(C)C(CC(CCCCCCC(C)CC(C(C(C)CCCC)OC(=O)CC(C(=O)O)CC(=O)O)OC(=O)CC(C(=O)O)CC(=O)O)O)O
Canonical_SMILES	CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](CCCCCC[C@@H](C[C@H]([C@H](NC(=O)C)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
InChI	1/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/f/h37,41,43,47,49H
InChI_3D	1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/t21-,22+,23+,25+,26+,27-,28+,29-,34+/m0/s1
AuxInfo	1/1/N:9,10,11,12,8,17,18,19,20,21,22,24,23,25,26,13,14,15,16,27,30,31,32,1,28,29,33,35,34,2,3,4,5,36,6,7,37,38,49,50,39,45,40,46,41,42,43,47,44,48,51,52/E:(41,42)(43,44)(47,48)(49,50)/F:9,10,11,12,8,17,18,19,20,21,22,24,23,25,26,13,14,15,16,27,30,31,32,1,28,29,33,35,34,2,3,4,5,36,6,7,37,38,49,50,45,39,46,40,41,42,47,43,48,44,51,52/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;;;s2;s3;s4;s5;s9;s17;;s19;s19;s20;s18;s21;s22;;;s6s13s15;s7s14s16;s10s24s26;s11s23;s12;s25s27;s26;s27s32;s31s34;s1s32;d1;d2;d3;d4;d5;d6;d7;s2;s3;s6;s7;s33;s35;s4s34;s5s36;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s29;s30;s31;s32;s33;s34;s35;s36;s37;s45;s46;s47;s48;s49;s50;/rC:;-6.8923,12.0622,0;-14.7583,3.9019,0;-8.8923,8.5981,0;-12.7583,7.366,0;-7.0263,9.8301,0;-14.6244,6.134,0;-.5,-.866,0;-14.2224,11.0981,0;-9.1603,5.866,0;-11.6244,9.5981,0;.866,1.2321,0;-7.3923,11.1962,0;-14.2583,4.7679,0;-8.3923,9.4641,0;-13.2583,6.5,0;-14.7224,10.232,0;-13.8564,9.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-6.9282,5.7321,0;-4.3301,4.2321,0;-12.9904,9.232,0;-7.7942,6.232,0;-3.4641,3.7321,0;-9.5263,7.232,0;-1.7321,2.7321,0;-7.8923,10.3301,0;-13.7583,5.634,0;-8.6603,6.732,0;-12.1244,8.732,0;0,1.7321,0;-2.5981,3.2321,0;-10.3923,7.732,0;-.866,2.2321,0;-11.2583,8.232,0;-.5,.866,0;1,0,0;-7.3923,12.9282,0;-14.2583,3.0359,0;-8.3923,7.732,0;-13.2583,8.232,0;-6.1603,10.3301,0;-15.4904,5.634,0;-5.8923,12.0622,0;-15.7583,3.9019,0;-7.0263,8.8301,0;-14.6244,7.134,0;-2.0981,4.0981,0;-.366,3.0981,0;-9.8923,8.5981,0;-11.7583,7.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-14.6554,11.3481,0;-13.7894,10.8481,0;-13.9724,11.5311,0;-9.5933,6.116,0;-8.7272,5.616,0;-9.4103,5.433,0;-11.1913,9.3481,0;-12.0574,9.8481,0;-11.3744,10.0311,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-7.8253,11.4462,0;-6.9593,10.9462,0;-13.8253,4.5179,0;-14.6913,5.0179,0;-7.9593,9.2141,0;-8.8253,9.7141,0;-13.6913,6.75,0;-12.8253,6.25,0;-14.9724,9.799,0;-15.1554,10.482,0;-14.1064,9.299,0;-13.6064,10.1651,0;-6.3122,4.799,0;-5.8122,5.6651,0;-4.9462,5.1651,0;-5.4462,4.299,0;-6.6782,6.1651,0;-7.1782,5.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-13.2404,8.799,0;-12.7404,9.6651,0;-7.5442,6.6651,0;-8.0442,5.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-9.2763,7.6651,0;-9.7763,6.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;-8.3253,10.5801,0;-13.3253,5.384,0;-8.4103,7.1651,0;-12.3744,8.299,0;.25,2.1651,0;-2.8481,2.799,0;-10.6423,7.299,0;-1.116,1.799,0;-11.0083,8.6651,0;-1,.866,0;-5.6423,12.4952,0;-16.0083,3.4689,0;-6.5933,8.5801,0;-15.0574,7.384,0;-2.3481,4.5311,0;-.616,3.5311,0;
Duplicates	ChEBI187066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187066.sdf