CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29588 (8712)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey NJEWNTGSXKRWKA-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 5

Unbranched_Chain 1

Chiral_Centers 8

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 1.82

logP 2.9315

PSA 94.83

MR 93.2494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.55478

PM7_Total_Energy_ev -4312.29342

PM7_Electronic_Energy_ev -38991.82709

PM7_Dipole_Debye 2.41286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev 0.722

PM7_COSMO_Area_square_ang 320.58

PM7_COSMO_Volue_cubic_ang 422.61

PM7_Electron_Affinity_ev -0.722

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 10.52

PM7_Global_Hardness_ev 5.26

PM7_Global_Softness_ev 0.19011406844106463

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.315

PM7_Electrophilicity_ev 1.957551711026616

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

Canonical_SMILES C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H]2C(=O)O)[C@](C)(C(=O)O)[C@H](CC1)O)C

InChI 1/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1

AuxInfo 1/1/N:2,20,19,6,7,8,9,5,10,1,11,13,15,12,14,3,4,18,16,17,25,21,23,22,24/E:(22,23)(24,25)/F:2,20,19,6,7,8,9,5,10,1,11,13,15,12,14,3,4,18,16,17,25,23,21,24,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;s8;;s1s6s10;s3;s7;s12;s8;s4s14s15;s5s10s12s13;s9s13s14;s16;s18;d3;d4;s3;s4;s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;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;-.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;-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;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-3.9591,.0497,0;-2.976,-.303,0;1.1322,-1.7046,0;

Duplicates ChEBI29588

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29588.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	NJEWNTGSXKRWKA-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	5
Unbranched_Chain	1
Chiral_Centers	8
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	1.82
logP	2.9315
PSA	94.83
MR	93.2494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.55478
PM7_Total_Energy_ev	-4312.29342
PM7_Electronic_Energy_ev	-38991.82709
PM7_Dipole_Debye	2.41286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	0.722
PM7_COSMO_Area_square_ang	320.58
PM7_COSMO_Volue_cubic_ang	422.61
PM7_Electron_Affinity_ev	-0.722
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	10.52
PM7_Global_Hardness_ev	5.26
PM7_Global_Softness_ev	0.19011406844106463
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.315
PM7_Electrophilicity_ev	1.957551711026616
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},5~{S},8~{S},9~{S},12~{R})-5-hydroxy-4,8-dimethyl-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
Canonical_SMILES	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H]2C(=O)O)[C@](C)(C(=O)O)[C@H](CC1)O)C
InChI	1/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
AuxInfo	1/1/N:2,20,19,6,7,8,9,5,10,1,11,13,15,12,14,3,4,18,16,17,25,21,23,22,24/E:(22,23)(24,25)/F:2,20,19,6,7,8,9,5,10,1,11,13,15,12,14,3,4,18,16,17,25,23,21,24,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;s8;;s1s6s10;s3;s7;s12;s8;s4s14s15;s5s10s12s13;s9s13s14;s16;s18;d3;d4;s3;s4;s15;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;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;-.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;-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;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-3.9591,.0497,0;-2.976,-.303,0;1.1322,-1.7046,0;
Duplicates	ChEBI29588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29588.sdf