CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182499 (97583)

Formula C₂₀H₂₈O₆

MW 364.44

InChIKey UAKKWAVFAPTAOA-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.9039

PSA 115.06

MR 94.4112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.31455

PM7_Total_Energy_ev -4607.27623

PM7_Electronic_Energy_ev -41983.20556

PM7_Dipole_Debye 2.27125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev 0.553

PM7_COSMO_Area_square_ang 327.55

PM7_COSMO_Volue_cubic_ang 433.17

PM7_Electron_Affinity_ev -0.553

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 10.351

PM7_Global_Hardness_ev 5.1755

PM7_Global_Softness_ev 0.19321804656554922

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.293875

PM7_Electrophilicity_ev 2.064293908801082

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},5~{S},8~{R},9~{R},12~{R})-5-hydroxy-8-(hydroxymethyl)-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)CO

Canonical_SMILES OC[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/C20H28O6/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/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C20H28O6/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/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:2,19,6,7,8,9,5,10,20,1,11,13,15,12,14,3,4,16,18,17,26,25,21,23,22,24/E:(23,24)(25,26)/F:2,19,6,7,8,9,5,10,20,1,11,13,15,12,14,3,4,16,18,17,26,25,23,21,24,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;s8;;s1s6s10;s3;s7;s12;s8;s4s14s15;s5s10s12s13;s9s13s14;s16;s18;d3;d4;s3;s4;s15;s20;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-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;;-.9181,.4145,0;-1.5256,2.9629,0;-.2034,2.0024,0;-1.3487,-1.2817,0;1.0957,3.1749,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;1.2548,-1.2198,0;1.8381,3.8449,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-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;-.5642,1.2074,0;-.2814,-.4133,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;1.4307,2.8037,0;.7607,3.5461,0;-3.9591,.0497,0;-2.976,-.303,0;1.1322,-1.7046,0;2.3138,3.691,0;

Duplicates ChEBI182499

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182499.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182499.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182499.sdf

Formula	C₂₀H₂₈O₆
MW	364.44
InChIKey	UAKKWAVFAPTAOA-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.9039
PSA	115.06
MR	94.4112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.31455
PM7_Total_Energy_ev	-4607.27623
PM7_Electronic_Energy_ev	-41983.20556
PM7_Dipole_Debye	2.27125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	0.553
PM7_COSMO_Area_square_ang	327.55
PM7_COSMO_Volue_cubic_ang	433.17
PM7_Electron_Affinity_ev	-0.553
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	10.351
PM7_Global_Hardness_ev	5.1755
PM7_Global_Softness_ev	0.19321804656554922
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.293875
PM7_Electrophilicity_ev	2.064293908801082
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},5~{S},8~{R},9~{R},12~{R})-5-hydroxy-8-(hydroxymethyl)-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)CO
Canonical_SMILES	OC[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/C20H28O6/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/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C20H28O6/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/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:2,19,6,7,8,9,5,10,20,1,11,13,15,12,14,3,4,16,18,17,26,25,21,23,22,24/E:(23,24)(25,26)/F:2,19,6,7,8,9,5,10,20,1,11,13,15,12,14,3,4,16,18,17,26,25,23,21,24,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;s8;;s1s6s10;s3;s7;s12;s8;s4s14s15;s5s10s12s13;s9s13s14;s16;s18;d3;d4;s3;s4;s15;s20;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-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;;-.9181,.4145,0;-1.5256,2.9629,0;-.2034,2.0024,0;-1.3487,-1.2817,0;1.0957,3.1749,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;1.2548,-1.2198,0;1.8381,3.8449,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-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;-.5642,1.2074,0;-.2814,-.4133,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;1.4307,2.8037,0;.7607,3.5461,0;-3.9591,.0497,0;-2.976,-.303,0;1.1322,-1.7046,0;2.3138,3.691,0;
Duplicates	ChEBI182499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182499.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182499.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182499.sdf