CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183076_s0 (97951)

Formula C₄₇H₇₂O₁₁

MW 813.08

InChIKey JAIQFSWCCDSXGQ-MPMZVGHZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 46

Unbranched_Chain 13

Chiral_Centers 8

ONatoms 11

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 7.51

logP 5.0356

PSA 216.21

MR 231.009

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.76949

PM7_Total_Energy_ev -9989.87634

PM7_Electronic_Energy_ev -134928.90491

PM7_Dipole_Debye 2.51786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 740.72

PM7_COSMO_Volue_cubic_ang 1127.8

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.904437588305619

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

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

Canonical_SMILES C#C[C@@H](/C=C/[C@@H](CCC[C@@H](CC#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

InChI 1/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-19-27-40(50)26-18-13-10-12-17-25-39(49)24-16-11-8-6-4-3-5-7-9-14-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,18,26,34-35,38,40-45,47-48,50-55,58H,3-17,19,21,23-25,27,30-33H2,(H,56,57)/f/h56H

InChI_3D 1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-19-27-40(50)26-18-13-10-12-17-25-39(49)24-16-11-8-6-4-3-5-7-9-14-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,18,26,34-35,38,40-45,47-48,50-55,58H,3-17,19,21,23-25,27,30-33H2,(H,56,57)/b26-18+,35-34+/t38-,40+,41+,42+,43+,44-,45-,47+/m0/s1

AuxInfo 1/1/N:1,3,29,28,30,27,31,26,32,21,25,24,17,33,15,23,22,9,20,5,34,6,35,19,18,11,36,7,8,16,39,37,38,10,12,4,2,41,14,43,40,45,44,46,42,13,47,52,49,54,51,56,55,57,53,48,50,58/E:(56,57)/F:1,3,29,28,30,27,31,26,32,21,25,24,17,33,15,23,22,9,20,5,34,6,35,19,18,11,36,7,8,16,39,37,38,10,12,4,2,41,14,43,40,45,44,46,42,13,47,52,49,54,51,56,55,57,53,50,48,58/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;t5;t6;;;w9;w10;s2;;s5;s6;s9;s14;s14;s15;s17;s18;s19;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;;s20;s35;s34;s35;s7s8;s3s10;s4;s11s36;s12s37;s16s39;s38;s42s46;d13;d14;s13;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;s39;s40;s41;s42;s43;s44;s45;s46;s47;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:;35,13.8564,0;1,0,0;34.5,12.9904,0;14.5,-.866,0;10.5,-.866,0;13.5,-.866,0;11.5,-.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;9.5,-.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;18.5,-.866,0;4.5,-.866,0;8.5,-.866,0;33,10.3923,0;33.5,11.2583,0;35,15.5884,0;26.5,-2.5981,0;36.5,14.7224,0;12.5,.134,0;2,1,0;33.134,12.6243,0;18.5,.134,0;4.5,-1.866,0;8.5,.134,0;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;9.5,-.366,0;9.5,-1.366,0;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;29.567,5.4461,0;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;18.5,-1.366,0;4.5,-.366,0;8.5,-1.366,0;33.433,10.1423,0;33.067,11.5083,0;36.75,15.1554,0;12.933,.384,0;1.567,1.25,0;33.134,13.1243,0;18.933,.384,0;4.067,-2.116,0;8.933,.384,0;31.701,10.6423,0;34.799,11.0083,0;

Duplicates ChEBI183076_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183076_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183076_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183076_s0.sdf

Formula	C₄₇H₇₂O₁₁
MW	813.08
InChIKey	JAIQFSWCCDSXGQ-MPMZVGHZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	46
Unbranched_Chain	13
Chiral_Centers	8
ONatoms	11
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	7.51
logP	5.0356
PSA	216.21
MR	231.009
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.76949
PM7_Total_Energy_ev	-9989.87634
PM7_Electronic_Energy_ev	-134928.90491
PM7_Dipole_Debye	2.51786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	740.72
PM7_COSMO_Volue_cubic_ang	1127.8
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.904437588305619
OPENEYE_Name	(4~{S},5~{R},6~{S},26~{E},28~{S},34~{R},38~{S},42~{R},43~{E},45~{R})-4,5,6,28,34,38,42,45-octahydroxy-20-oxo-heptatetraconta-26,43-dien-2,32,35,46-tetraynoic acid
SMILES	C#CC(C=CC(CCCC(CC#CC(C#CCCCC(C=CCCCCCC(=O)CCCCCCCCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	C#C[C@@H](/C=C/[C@@H](CCC[C@@H](CC#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
InChI	1/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-19-27-40(50)26-18-13-10-12-17-25-39(49)24-16-11-8-6-4-3-5-7-9-14-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,18,26,34-35,38,40-45,47-48,50-55,58H,3-17,19,21,23-25,27,30-33H2,(H,56,57)/f/h56H
InChI_3D	1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-19-27-40(50)26-18-13-10-12-17-25-39(49)24-16-11-8-6-4-3-5-7-9-14-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,18,26,34-35,38,40-45,47-48,50-55,58H,3-17,19,21,23-25,27,30-33H2,(H,56,57)/b26-18+,35-34+/t38-,40+,41+,42+,43+,44-,45-,47+/m0/s1
AuxInfo	1/1/N:1,3,29,28,30,27,31,26,32,21,25,24,17,33,15,23,22,9,20,5,34,6,35,19,18,11,36,7,8,16,39,37,38,10,12,4,2,41,14,43,40,45,44,46,42,13,47,52,49,54,51,56,55,57,53,48,50,58/E:(56,57)/F:1,3,29,28,30,27,31,26,32,21,25,24,17,33,15,23,22,9,20,5,34,6,35,19,18,11,36,7,8,16,39,37,38,10,12,4,2,41,14,43,40,45,44,46,42,13,47,52,49,54,51,56,55,57,53,50,48,58/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;t5;t6;;;w9;w10;s2;;s5;s6;s9;s14;s14;s15;s17;s18;s19;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;;s20;s35;s34;s35;s7s8;s3s10;s4;s11s36;s12s37;s16s39;s38;s42s46;d13;d14;s13;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;s39;s40;s41;s42;s43;s44;s45;s46;s47;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:;35,13.8564,0;1,0,0;34.5,12.9904,0;14.5,-.866,0;10.5,-.866,0;13.5,-.866,0;11.5,-.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;9.5,-.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;18.5,-.866,0;4.5,-.866,0;8.5,-.866,0;33,10.3923,0;33.5,11.2583,0;35,15.5884,0;26.5,-2.5981,0;36.5,14.7224,0;12.5,.134,0;2,1,0;33.134,12.6243,0;18.5,.134,0;4.5,-1.866,0;8.5,.134,0;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;9.5,-.366,0;9.5,-1.366,0;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;29.567,5.4461,0;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;18.5,-1.366,0;4.5,-.366,0;8.5,-1.366,0;33.433,10.1423,0;33.067,11.5083,0;36.75,15.1554,0;12.933,.384,0;1.567,1.25,0;33.134,13.1243,0;18.933,.384,0;4.067,-2.116,0;8.933,.384,0;31.701,10.6423,0;34.799,11.0083,0;
Duplicates	ChEBI183076_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183076_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183076_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183076_s0.sdf