CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29595 (8719)

Formula C₂₀H₂₆O₆

MW 362.42

InChIKey JZBLVVPDEDCVQA-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.1105

PSA 111.9

MR 93.4494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.20597

PM7_Total_Energy_ev -4579.93177

PM7_Electronic_Energy_ev -40999.55422

PM7_Dipole_Debye 1.96913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 323.43

PM7_COSMO_Volue_cubic_ang 428.68

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 10.433

PM7_Global_Hardness_ev 5.2165

PM7_Global_Softness_ev 0.19169941531678328

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.304125

PM7_Electrophilicity_ev 2.1585133949966453

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},5~{S},8~{R},9~{R},12~{R})-8-formyl-5-hydroxy-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

SMILES C1(=C)CC23CC1CCC2C4(CCC(C(C4C3C(=O)O)(C(=O)O)C)O)C=O

Canonical_SMILES O=C[C@]12CC[C@@H]([C@@]([C@H]2[C@@H]([C@]23[C@H]1CC[C@H](C2)C(=C)C3)C(=O)O)(C)C(=O)O)O

InChI 1/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:2,20,7,8,9,10,6,11,3,1,12,14,16,13,15,4,5,18,17,19,21,26,22,24,23,25/E:(23,24)(25,26)/F:2,20,7,8,9,10,6,11,3,1,12,14,16,13,15,4,5,18,17,19,21,26,24,22,25,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s7;;s9;;s1s7s11;s4;s8;s13;s9;s3s10s14s15;s5s15s16;s6s11s13s14;s18;d3;d4;d5;s4;s5;s16;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s24;s25;s26;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-.099,1.0079,0;-2.3361,1.1353,0;-2.6634,.5424,0;-2.4689,3.333,0;-.5155,4.6988,0;-.0174,3.8317,0;.8171,.5907,0;.7159,1.5957,0;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-.908,.4202,0;-1.8345,.2702,0;-3.0988,1.4427,0;-3.3361,1.1334,0;-3.2254,-.2848,0;1.2548,-1.2198,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3578,.8045,0;-2.593,2.8487,0;-2.9648,3.3968,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;1.2982,.7267,0;1.0349,.1406,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.0182,2.9114,0;-1.4535,1.1618,0;-.2814,-.4133,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-3.5853,.6999,0;-3.724,-.2482,0;1.1322,-1.7046,0;

Duplicates ChEBI29595

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29595.sdf

Formula	C₂₀H₂₆O₆
MW	362.42
InChIKey	JZBLVVPDEDCVQA-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.1105
PSA	111.9
MR	93.4494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.20597
PM7_Total_Energy_ev	-4579.93177
PM7_Electronic_Energy_ev	-40999.55422
PM7_Dipole_Debye	1.96913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	323.43
PM7_COSMO_Volue_cubic_ang	428.68
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	10.433
PM7_Global_Hardness_ev	5.2165
PM7_Global_Softness_ev	0.19169941531678328
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.304125
PM7_Electrophilicity_ev	2.1585133949966453
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},5~{S},8~{R},9~{R},12~{R})-8-formyl-5-hydroxy-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
SMILES	C1(=C)CC23CC1CCC2C4(CCC(C(C4C3C(=O)O)(C(=O)O)C)O)C=O
Canonical_SMILES	O=C[C@]12CC[C@@H]([C@@]([C@H]2[C@@H]([C@]23[C@H]1CC[C@H](C2)C(=C)C3)C(=O)O)(C)C(=O)O)O
InChI	1/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:2,20,7,8,9,10,6,11,3,1,12,14,16,13,15,4,5,18,17,19,21,26,22,24,23,25/E:(23,24)(25,26)/F:2,20,7,8,9,10,6,11,3,1,12,14,16,13,15,4,5,18,17,19,21,26,24,22,25,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s7;;s9;;s1s7s11;s4;s8;s13;s9;s3s10s14s15;s5s15s16;s6s11s13s14;s18;d3;d4;d5;s4;s5;s16;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s24;s25;s26;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-.099,1.0079,0;-2.3361,1.1353,0;-2.6634,.5424,0;-2.4689,3.333,0;-.5155,4.6988,0;-.0174,3.8317,0;.8171,.5907,0;.7159,1.5957,0;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-.908,.4202,0;-1.8345,.2702,0;-3.0988,1.4427,0;-3.3361,1.1334,0;-3.2254,-.2848,0;1.2548,-1.2198,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3578,.8045,0;-2.593,2.8487,0;-2.9648,3.3968,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;1.2982,.7267,0;1.0349,.1406,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.0182,2.9114,0;-1.4535,1.1618,0;-.2814,-.4133,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-3.5853,.6999,0;-3.724,-.2482,0;1.1322,-1.7046,0;
Duplicates	ChEBI29595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29595.sdf