CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183074_s0 (97950)

Formula C₄₇H₇₂O₁₂

MW 829.08

InChIKey SWJKUWCDHPPENI-DWJIEDQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 47

Unbranched_Chain 13

Chiral_Centers 9

ONatoms 12

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.79

logP 4.0064

PSA 236.44

MR 232.171

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.87545

PM7_Total_Energy_ev -10284.83873

PM7_Electronic_Energy_ev -124343.33182

PM7_Dipole_Debye 3.62522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 834.22

PM7_COSMO_Volue_cubic_ang 1205.38

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 2.7030996062142627

OPENEYE_Name (4~{S},5~{R},6~{S},26~{E},28~{S},34~{R},37~{R},38~{S},42~{R},43~{E},45~{R})-4,5,6,28,34,37,38,42,45-nonahydroxy-20-oxo-heptatetraconta-26,43-dien-2,32,35,46-tetraynoic acid

SMILES C#CC(C=CC(CCCC(C(C#CC(C#CCCCC(C=CCCCCCC(=O)CCCCCCCCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O)O

Canonical_SMILES C#C[C@@H](/C=C/[C@@H](CCC[C@@H]([C@@H](C#C[C@@H](C#CCCC[C@@H](/C=C/CCCCCC(=O)CCCCCCCCCCCCC[C@@H]([C@H]([C@H](C#CC(=O)O)O)O)O)O)O)O)O)O)O

InChI 1/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-19-26-39(50)25-18-13-10-12-17-24-38(49)23-16-11-8-6-4-3-5-7-9-14-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,18,25,31-32,37,39-45,47-48,50-56,59H,3-17,19,21-24,26,28-30H2,(H,57,58)/f/h57H

InChI_3D 1S/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-19-26-39(50)25-18-13-10-12-17-24-38(49)23-16-11-8-6-4-3-5-7-9-14-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,18,25,31-32,37,39-45,47-48,50-56,59H,3-17,19,21-24,26,28-30H2,(H,57,58)/b25-18+,32-31+/t37-,39+,40+,41+,42-,43+,44-,45-,47+/m0/s1

AuxInfo 1/1/N:1,3,28,27,29,26,30,25,31,20,24,23,16,32,15,22,21,9,19,5,33,34,18,17,11,35,6,36,37,38,10,12,7,8,4,2,40,14,43,39,44,45,42,46,41,13,47,52,49,55,51,56,57,54,58,53,48,50,59/E:(57,58)/F:1,3,28,27,29,26,30,25,31,20,24,23,16,32,15,22,21,9,19,5,33,34,18,17,11,35,6,36,37,38,10,12,7,8,4,2,40,14,43,39,44,45,42,46,41,13,47,52,49,55,51,56,57,54,58,53,50,48,59/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;t5;;t7;;;w9;w10;s2;;s5;s9;s14;s14;s15;s16;s17;s18;s20s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s19;s34;s33;s34;s6s7;s3s10;s4;s8;s11s35;s12s36;s38s42;s37;s41s46;d13;d14;s13;s39;s40;s41;s42;s43;s44;s45;s46;s47;s1;s9;s10;s11;s12;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;s40;s41;s42;s43;s44;s45;s46;s47;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:;35,13.8564,0;1,0,0;34.5,12.9904,0;14.5,-.866,0;13.5,-.866,0;11.5,-.866,0;10.5,-.866,0;20,-1.7321,0;3,0,0;19.5,-.866,0;3.5,-.866,0;35.5,14.7224,0;26,-1.7321,0;15.5,-.866,0;21,-1.7321,0;25,-1.7321,0;26.5,-.866,0;16.5,-.866,0;22,-1.7321,0;24,-1.7321,0;27,0,0;23,-1.7321,0;27.5,.866,0;28,1.732,0;28.5,2.5981,0;29,3.4641,0;29.5,4.3301,0;30,5.1961,0;30.5,6.0622,0;31,6.9282,0;31.5,7.7942,0;32,8.6602,0;6.5,-.866,0;17.5,-.866,0;5.5,-.866,0;32.5,9.5263,0;7.5,-.866,0;12.5,-.866,0;2,0,0;34,12.1243,0;9.5,-.866,0;18.5,-.866,0;4.5,-.866,0;8.5,-.866,0;33,10.3923,0;33.5,11.2583,0;35,15.5885,0;26.5,-2.5981,0;36.5,14.7224,0;12.5,.134,0;2,1,0;33.134,12.6244,0;9.5,.134,0;18.5,.134,0;4.5,-1.866,0;8.5,-1.866,0;32.134,10.8923,0;34.366,10.7583,0;-.5,0,0;19.75,-2.1651,0;3.25,.433,0;19.75,-.433,0;3.25,-1.299,0;15.5,-1.366,0;15.5,-.366,0;21,-1.2321,0;21,-2.2321,0;25,-2.2321,0;25,-1.2321,0;26.067,-.616,0;26.933,-1.116,0;16.5,-1.366,0;16.5,-.366,0;22,-1.2321,0;22,-2.2321,0;24,-2.2321,0;24,-1.2321,0;26.567,.25,0;27.433,-.25,0;23,-1.2321,0;23,-2.2321,0;27.067,1.116,0;27.933,.616,0;27.567,1.982,0;28.433,1.482,0;28.067,2.8481,0;28.933,2.3481,0;28.567,3.7141,0;29.433,3.2141,0;29.067,4.5801,0;29.933,4.0801,0;29.567,5.4462,0;30.433,4.9461,0;30.067,6.3122,0;30.933,5.8122,0;30.567,7.1782,0;31.433,6.6782,0;31.067,8.0442,0;31.933,7.5442,0;31.567,8.9102,0;32.433,8.4102,0;6.5,-1.366,0;6.5,-.366,0;17.5,-1.366,0;17.5,-.366,0;5.5,-.366,0;5.5,-1.366,0;32.067,9.7763,0;32.933,9.2763,0;7.5,-1.366,0;7.5,-.366,0;12.5,-1.366,0;2,-.5,0;34.433,11.8743,0;9.5,-1.366,0;18.5,-1.366,0;4.5,-.366,0;8.5,-.366,0;33.433,10.1423,0;33.067,11.5083,0;36.75,15.1554,0;12.933,.384,0;1.567,1.25,0;33.134,13.1244,0;9.933,.384,0;18.933,.384,0;4.067,-2.116,0;8.067,-2.116,0;31.701,10.6423,0;34.799,11.0083,0;

Duplicates ChEBI183074_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183074_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183074_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183074_s0.sdf

Formula	C₄₇H₇₂O₁₂
MW	829.08
InChIKey	SWJKUWCDHPPENI-DWJIEDQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	47
Unbranched_Chain	13
Chiral_Centers	9
ONatoms	12
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.79
logP	4.0064
PSA	236.44
MR	232.171
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.87545
PM7_Total_Energy_ev	-10284.83873
PM7_Electronic_Energy_ev	-124343.33182
PM7_Dipole_Debye	3.62522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	834.22
PM7_COSMO_Volue_cubic_ang	1205.38
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	2.7030996062142627
OPENEYE_Name	(4~{S},5~{R},6~{S},26~{E},28~{S},34~{R},37~{R},38~{S},42~{R},43~{E},45~{R})-4,5,6,28,34,37,38,42,45-nonahydroxy-20-oxo-heptatetraconta-26,43-dien-2,32,35,46-tetraynoic acid
SMILES	C#CC(C=CC(CCCC(C(C#CC(C#CCCCC(C=CCCCCCC(=O)CCCCCCCCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	C#C[C@@H](/C=C/[C@@H](CCC[C@@H]([C@@H](C#C[C@@H](C#CCCC[C@@H](/C=C/CCCCCC(=O)CCCCCCCCCCCCC[C@@H]([C@H]([C@H](C#CC(=O)O)O)O)O)O)O)O)O)O)O
InChI	1/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-19-26-39(50)25-18-13-10-12-17-24-38(49)23-16-11-8-6-4-3-5-7-9-14-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,18,25,31-32,37,39-45,47-48,50-56,59H,3-17,19,21-24,26,28-30H2,(H,57,58)/f/h57H
InChI_3D	1S/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-19-26-39(50)25-18-13-10-12-17-24-38(49)23-16-11-8-6-4-3-5-7-9-14-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,18,25,31-32,37,39-45,47-48,50-56,59H,3-17,19,21-24,26,28-30H2,(H,57,58)/b25-18+,32-31+/t37-,39+,40+,41+,42-,43+,44-,45-,47+/m0/s1
AuxInfo	1/1/N:1,3,28,27,29,26,30,25,31,20,24,23,16,32,15,22,21,9,19,5,33,34,18,17,11,35,6,36,37,38,10,12,7,8,4,2,40,14,43,39,44,45,42,46,41,13,47,52,49,55,51,56,57,54,58,53,48,50,59/E:(57,58)/F:1,3,28,27,29,26,30,25,31,20,24,23,16,32,15,22,21,9,19,5,33,34,18,17,11,35,6,36,37,38,10,12,7,8,4,2,40,14,43,39,44,45,42,46,41,13,47,52,49,55,51,56,57,54,58,53,50,48,59/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;t5;;t7;;;w9;w10;s2;;s5;s9;s14;s14;s15;s16;s17;s18;s20s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s19;s34;s33;s34;s6s7;s3s10;s4;s8;s11s35;s12s36;s38s42;s37;s41s46;d13;d14;s13;s39;s40;s41;s42;s43;s44;s45;s46;s47;s1;s9;s10;s11;s12;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;s40;s41;s42;s43;s44;s45;s46;s47;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:;35,13.8564,0;1,0,0;34.5,12.9904,0;14.5,-.866,0;13.5,-.866,0;11.5,-.866,0;10.5,-.866,0;20,-1.7321,0;3,0,0;19.5,-.866,0;3.5,-.866,0;35.5,14.7224,0;26,-1.7321,0;15.5,-.866,0;21,-1.7321,0;25,-1.7321,0;26.5,-.866,0;16.5,-.866,0;22,-1.7321,0;24,-1.7321,0;27,0,0;23,-1.7321,0;27.5,.866,0;28,1.732,0;28.5,2.5981,0;29,3.4641,0;29.5,4.3301,0;30,5.1961,0;30.5,6.0622,0;31,6.9282,0;31.5,7.7942,0;32,8.6602,0;6.5,-.866,0;17.5,-.866,0;5.5,-.866,0;32.5,9.5263,0;7.5,-.866,0;12.5,-.866,0;2,0,0;34,12.1243,0;9.5,-.866,0;18.5,-.866,0;4.5,-.866,0;8.5,-.866,0;33,10.3923,0;33.5,11.2583,0;35,15.5885,0;26.5,-2.5981,0;36.5,14.7224,0;12.5,.134,0;2,1,0;33.134,12.6244,0;9.5,.134,0;18.5,.134,0;4.5,-1.866,0;8.5,-1.866,0;32.134,10.8923,0;34.366,10.7583,0;-.5,0,0;19.75,-2.1651,0;3.25,.433,0;19.75,-.433,0;3.25,-1.299,0;15.5,-1.366,0;15.5,-.366,0;21,-1.2321,0;21,-2.2321,0;25,-2.2321,0;25,-1.2321,0;26.067,-.616,0;26.933,-1.116,0;16.5,-1.366,0;16.5,-.366,0;22,-1.2321,0;22,-2.2321,0;24,-2.2321,0;24,-1.2321,0;26.567,.25,0;27.433,-.25,0;23,-1.2321,0;23,-2.2321,0;27.067,1.116,0;27.933,.616,0;27.567,1.982,0;28.433,1.482,0;28.067,2.8481,0;28.933,2.3481,0;28.567,3.7141,0;29.433,3.2141,0;29.067,4.5801,0;29.933,4.0801,0;29.567,5.4462,0;30.433,4.9461,0;30.067,6.3122,0;30.933,5.8122,0;30.567,7.1782,0;31.433,6.6782,0;31.067,8.0442,0;31.933,7.5442,0;31.567,8.9102,0;32.433,8.4102,0;6.5,-1.366,0;6.5,-.366,0;17.5,-1.366,0;17.5,-.366,0;5.5,-.366,0;5.5,-1.366,0;32.067,9.7763,0;32.933,9.2763,0;7.5,-1.366,0;7.5,-.366,0;12.5,-1.366,0;2,-.5,0;34.433,11.8743,0;9.5,-1.366,0;18.5,-1.366,0;4.5,-.366,0;8.5,-.366,0;33.433,10.1423,0;33.067,11.5083,0;36.75,15.1554,0;12.933,.384,0;1.567,1.25,0;33.134,13.1244,0;9.933,.384,0;18.933,.384,0;4.067,-2.116,0;8.067,-2.116,0;31.701,10.6423,0;34.799,11.0083,0;
Duplicates	ChEBI183074_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183074_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183074_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183074_s0.sdf