CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183918 (98663)

Formula C₃₄H₅₆O₁₅

MW 704.81

InChIKey GZCJIEXTWGJVIN-GNHAMJSCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 37

Unbranched_Chain 6

Chiral_Centers 8

ONatoms 15

HB_Donor 6

HB_Acceptor 13

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.64

logP 3.8352

PSA 259.33

MR 177.733

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -786.06826

PM7_Total_Energy_ev -9366.62169

PM7_Electronic_Energy_ev -110950.8562

PM7_Dipole_Debye 3.42874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 633.57

PM7_COSMO_Volue_cubic_ang 885.81

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 10.328

PM7_Global_Hardness_ev 5.164

PM7_Global_Softness_ev 0.19364833462432224

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.291

PM7_Electrophilicity_ev 2.4225410534469405

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

SMILES C(=O)(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(=O)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C

InChI 1/C34H56O15/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-21,23-27,32,36-37H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/f/h38,40,44,46H

InChI_3D 1S/C34H56O15/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-21,23-27,32,36-37H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,23+,24+,25+,26-,27-,32+/m0/s1

AuxInfo 1/1/N:9,10,11,8,16,17,18,19,20,21,23,22,24,26,12,13,14,15,25,30,31,1,28,29,32,27,33,2,3,4,5,34,6,7,35,47,46,36,42,37,43,38,39,40,44,41,45,48,49/E:(38,39)(40,41)(44,45)(46,47)/F:9,10,11,8,16,17,18,19,20,21,23,22,24,26,12,13,14,15,25,30,31,1,28,29,32,27,33,2,3,4,5,34,6,7,35,47,46,42,36,43,37,38,39,44,40,45,41,48,49/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;;s2;s3;s4;s5;s9;s16;;s18;s18;s19;s17;s20;s21;;;s1s25;s6s12s14;s7s13s15;s10s23s26;s11s22;s24s25;s26;s31s33;d1;d2;d3;d4;d5;d6;d7;s2;s3;s6;s7;s27;s32;s4s33;s5s34;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s28;s29;s30;s31;s32;s33;s34;s42;s43;s44;s45;s46;s47;/rC:;-10.3301,6.8923,0;-2.1699,14.7583,0;-6.866,8.8923,0;-5.634,12.7583,0;-8.0981,7.0263,0;-4.4019,14.6244,0;-.5,-.866,0;-9,15.5885,0;-4.134,9.1603,0;-7.866,11.6244,0;-9.4641,7.3923,0;-3.0359,14.2583,0;-7.7321,8.3923,0;-4.7679,13.2583,0;-8.5,14.7224,0;-8,13.8564,0;-3.5,6.0622,0;-3,5.1962,0;-4,6.9282,0;-2.5,4.3301,0;-7.5,12.9904,0;-4.5,7.7942,0;-2,3.4641,0;-1,1.7321,0;-5.5,9.5263,0;-.5,.866,0;-8.5981,7.8923,0;-3.9019,13.7583,0;-5,8.6603,0;-7,12.1244,0;-1.5,2.5981,0;-6,10.3923,0;-6.5,11.2583,0;1,0,0;-11.1962,7.3923,0;-1.3038,14.2583,0;-6,8.3923,0;-6.5,13.2583,0;-8.5981,6.1603,0;-3.9019,15.4904,0;-10.3301,5.8923,0;-2.1699,15.7583,0;-7.0981,7.0263,0;-5.4019,14.6244,0;-1.366,.366,0;-.634,3.0981,0;-6.866,9.8923,0;-5.634,11.7583,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-9.433,15.3385,0;-8.567,15.8385,0;-9.25,16.0215,0;-4.384,9.5933,0;-3.884,8.7272,0;-3.701,9.4103,0;-7.616,11.1913,0;-8.116,12.0574,0;-8.299,11.3744,0;-9.7141,7.8253,0;-9.2141,6.9593,0;-2.7859,13.8253,0;-3.2859,14.6913,0;-7.4821,7.9593,0;-7.9821,8.8253,0;-5.0179,13.6913,0;-4.5179,12.8253,0;-8.067,14.9724,0;-8.933,14.4724,0;-7.567,14.1064,0;-8.433,13.6064,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.067,13.2404,0;-7.933,12.7404,0;-4.933,7.5442,0;-4.067,8.0442,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-5.933,9.2763,0;-5.067,9.7763,0;-.067,1.116,0;-8.8481,8.3253,0;-3.6519,13.3253,0;-5.433,8.4103,0;-6.567,12.3744,0;-1.933,2.3481,0;-5.567,10.6423,0;-6.933,11.0083,0;-10.7631,5.6423,0;-1.7369,16.0083,0;-6.8481,6.5933,0;-5.6519,15.0574,0;-1.799,.616,0;-.634,3.5981,0;

Duplicates ChEBI183918

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183918.sdf

Formula	C₃₄H₅₆O₁₅
MW	704.81
InChIKey	GZCJIEXTWGJVIN-GNHAMJSCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	37
Unbranched_Chain	6
Chiral_Centers	8
ONatoms	15
HB_Donor	6
HB_Acceptor	13
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.64
logP	3.8352
PSA	259.33
MR	177.733
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-786.06826
PM7_Total_Energy_ev	-9366.62169
PM7_Electronic_Energy_ev	-110950.8562
PM7_Dipole_Debye	3.42874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	633.57
PM7_COSMO_Volue_cubic_ang	885.81
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	10.328
PM7_Global_Hardness_ev	5.164
PM7_Global_Softness_ev	0.19364833462432224
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.291
PM7_Electrophilicity_ev	2.4225410534469405
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{S},10~{R},12~{S})-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-13-oxo-tetradecoxy]-2-oxo-ethyl]butanedioic acid
SMILES	C(=O)(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(=O)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
InChI	1/C34H56O15/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-21,23-27,32,36-37H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/f/h38,40,44,46H
InChI_3D	1S/C34H56O15/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-21,23-27,32,36-37H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,23+,24+,25+,26-,27-,32+/m0/s1
AuxInfo	1/1/N:9,10,11,8,16,17,18,19,20,21,23,22,24,26,12,13,14,15,25,30,31,1,28,29,32,27,33,2,3,4,5,34,6,7,35,47,46,36,42,37,43,38,39,40,44,41,45,48,49/E:(38,39)(40,41)(44,45)(46,47)/F:9,10,11,8,16,17,18,19,20,21,23,22,24,26,12,13,14,15,25,30,31,1,28,29,32,27,33,2,3,4,5,34,6,7,35,47,46,42,36,43,37,38,39,44,40,45,41,48,49/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;;s2;s3;s4;s5;s9;s16;;s18;s18;s19;s17;s20;s21;;;s1s25;s6s12s14;s7s13s15;s10s23s26;s11s22;s24s25;s26;s31s33;d1;d2;d3;d4;d5;d6;d7;s2;s3;s6;s7;s27;s32;s4s33;s5s34;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s28;s29;s30;s31;s32;s33;s34;s42;s43;s44;s45;s46;s47;/rC:;-10.3301,6.8923,0;-2.1699,14.7583,0;-6.866,8.8923,0;-5.634,12.7583,0;-8.0981,7.0263,0;-4.4019,14.6244,0;-.5,-.866,0;-9,15.5885,0;-4.134,9.1603,0;-7.866,11.6244,0;-9.4641,7.3923,0;-3.0359,14.2583,0;-7.7321,8.3923,0;-4.7679,13.2583,0;-8.5,14.7224,0;-8,13.8564,0;-3.5,6.0622,0;-3,5.1962,0;-4,6.9282,0;-2.5,4.3301,0;-7.5,12.9904,0;-4.5,7.7942,0;-2,3.4641,0;-1,1.7321,0;-5.5,9.5263,0;-.5,.866,0;-8.5981,7.8923,0;-3.9019,13.7583,0;-5,8.6603,0;-7,12.1244,0;-1.5,2.5981,0;-6,10.3923,0;-6.5,11.2583,0;1,0,0;-11.1962,7.3923,0;-1.3038,14.2583,0;-6,8.3923,0;-6.5,13.2583,0;-8.5981,6.1603,0;-3.9019,15.4904,0;-10.3301,5.8923,0;-2.1699,15.7583,0;-7.0981,7.0263,0;-5.4019,14.6244,0;-1.366,.366,0;-.634,3.0981,0;-6.866,9.8923,0;-5.634,11.7583,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-9.433,15.3385,0;-8.567,15.8385,0;-9.25,16.0215,0;-4.384,9.5933,0;-3.884,8.7272,0;-3.701,9.4103,0;-7.616,11.1913,0;-8.116,12.0574,0;-8.299,11.3744,0;-9.7141,7.8253,0;-9.2141,6.9593,0;-2.7859,13.8253,0;-3.2859,14.6913,0;-7.4821,7.9593,0;-7.9821,8.8253,0;-5.0179,13.6913,0;-4.5179,12.8253,0;-8.067,14.9724,0;-8.933,14.4724,0;-7.567,14.1064,0;-8.433,13.6064,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.067,13.2404,0;-7.933,12.7404,0;-4.933,7.5442,0;-4.067,8.0442,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-5.933,9.2763,0;-5.067,9.7763,0;-.067,1.116,0;-8.8481,8.3253,0;-3.6519,13.3253,0;-5.433,8.4103,0;-6.567,12.3744,0;-1.933,2.3481,0;-5.567,10.6423,0;-6.933,11.0083,0;-10.7631,5.6423,0;-1.7369,16.0083,0;-6.8481,6.5933,0;-5.6519,15.0574,0;-1.799,.616,0;-.634,3.5981,0;
Duplicates	ChEBI183918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183918.sdf