CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29590 (8714)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey TZGXVFYTKTWKCU-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.9331

PSA 94.83

MR 93.2494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.33985

PM7_Total_Energy_ev -4312.10187

PM7_Electronic_Energy_ev -39000.61561

PM7_Dipole_Debye 1.35886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 321.28

PM7_COSMO_Volue_cubic_ang 422.39

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 10.544

PM7_Global_Hardness_ev 5.272

PM7_Global_Softness_ev 0.18968133535660092

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.318

PM7_Electrophilicity_ev 1.9608506259484066

OPENEYE_Name (1~{R},2~{S},3~{S},4~{R},8~{R},9~{R},12~{R})-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(CCCC(C4C3C(=O)O)(C(=O)O)C)CO

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

InChI 1/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:2,19,6,7,8,9,10,5,11,20,1,12,14,13,15,3,4,16,18,17,25,21,23,22,24/E:(22,23)(24,25)/F:2,19,6,7,8,9,10,5,11,20,1,12,14,13,15,3,4,16,18,17,25,23,21,24,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s1s7s11;s3;s8;s13;s4s9s15;s5s11s13s14;s10s14s15;s16;s18;d3;d4;s3;s4;s20;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s23;s24;s25;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.5155,4.6988,0;-.0174,3.8317,0;;.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;1.8381,3.8449,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.3585,-.3485,0;-.2814,-.4133,0;.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;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;1.4307,2.8037,0;.7607,3.5461,0;-3.9591,.0497,0;-2.976,-.303,0;2.3138,3.691,0;

Duplicates ChEBI29590

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29590.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	TZGXVFYTKTWKCU-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.9331
PSA	94.83
MR	93.2494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.33985
PM7_Total_Energy_ev	-4312.10187
PM7_Electronic_Energy_ev	-39000.61561
PM7_Dipole_Debye	1.35886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	321.28
PM7_COSMO_Volue_cubic_ang	422.39
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	10.544
PM7_Global_Hardness_ev	5.272
PM7_Global_Softness_ev	0.18968133535660092
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.318
PM7_Electrophilicity_ev	1.9608506259484066
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},8~{R},9~{R},12~{R})-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(CCCC(C4C3C(=O)O)(C(=O)O)C)CO
Canonical_SMILES	OC[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@H](C3)C(=C)C2)C(=O)O)(C)C(=O)O
InChI	1/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:2,19,6,7,8,9,10,5,11,20,1,12,14,13,15,3,4,16,18,17,25,21,23,22,24/E:(22,23)(24,25)/F:2,19,6,7,8,9,10,5,11,20,1,12,14,13,15,3,4,16,18,17,25,23,21,24,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s1s7s11;s3;s8;s13;s4s9s15;s5s11s13s14;s10s14s15;s16;s18;d3;d4;s3;s4;s20;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s23;s24;s25;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.5155,4.6988,0;-.0174,3.8317,0;;.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;1.8381,3.8449,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.3585,-.3485,0;-.2814,-.4133,0;.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;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;1.4307,2.8037,0;.7607,3.5461,0;-3.9591,.0497,0;-2.976,-.303,0;2.3138,3.691,0;
Duplicates	ChEBI29590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29590.sdf