CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24241 (7451)

Formula C₂₀H₂₆O₈

MW 394.42

InChIKey YPZCOEDTKIYBEB-KCRPZUBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 1.1111

PSA 152.36

MR 96.221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.74378

PM7_Total_Energy_ev -5171.4363

PM7_Electronic_Energy_ev -47376.46968

PM7_Dipole_Debye 2.97685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.59

PM7_COSMO_Area_square_ang 334.16

PM7_COSMO_Volue_cubic_ang 447.69

PM7_Electron_Affinity_ev -0.59

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 10.506

PM7_Global_Hardness_ev 5.253

PM7_Global_Softness_ev 0.19036740909956215

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.31325

PM7_Electrophilicity_ev 2.069633447553779

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

SMILES C1(=C)CC23CC1(CCC2C4(CCC(C(C4C3C(=O)O)(C(=O)O)C)O)C(=O)O)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(CC[C@@H]([C@@]2(C)C(=O)O)O)C(=O)O

InChI 1/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/f/h22,24,26H

InChI_3D 1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1

AuxInfo 1/1/N:2,20,7,8,9,10,6,11,1,13,15,12,14,3,5,4,18,19,16,17,27,21,24,23,26,22,25,28/E:(22,23)(24,25)(26,27)/F:2,20,7,8,9,10,6,11,1,13,15,12,14,3,5,4,18,19,16,17,27,24,21,26,23,25,22,28/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s7;s8;;s3;s7;s12;s8;s1s9s11;s4s10s13s14;s5s14s15;s6s11s12s13;s18;d3;d4;d5;s3;s4;s5;s15;s16;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s24;s25;s26;s27;s28;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;1.0957,3.1749,0;-1.9154,.4876,0;-2.4689,3.333,0;-.0174,3.8317,0;.8171,.5907,0;-.5155,4.6988,0;.7159,1.5957,0;-.9204,3.7714,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;;-1.5201,4.6988,0;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-2.2083,-.3801,0;.8866,4.1528,0;-2.3508,1.3878,0;-3.7099,.4832,0;2.0471,2.867,0;-2.4774,-.3396,0;1.2548,-1.2198,0;-1.7019,5.6821,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;.3658,4.1529,0;.366,3.5108,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-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;-3.9591,.0497,0;2.4183,3.202,0;-2.976,-.303,0;1.1322,-1.7046,0;-2.1731,5.8493,0;

Duplicates ChEBI24241

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24241.sdf

Formula	C₂₀H₂₆O₈
MW	394.42
InChIKey	YPZCOEDTKIYBEB-KCRPZUBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	1.1111
PSA	152.36
MR	96.221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.74378
PM7_Total_Energy_ev	-5171.4363
PM7_Electronic_Energy_ev	-47376.46968
PM7_Dipole_Debye	2.97685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.59
PM7_COSMO_Area_square_ang	334.16
PM7_COSMO_Volue_cubic_ang	447.69
PM7_Electron_Affinity_ev	-0.59
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	10.506
PM7_Global_Hardness_ev	5.253
PM7_Global_Softness_ev	0.19036740909956215
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.31325
PM7_Electrophilicity_ev	2.069633447553779
OPENEYE_Name	(1~{S},2~{S},3~{S},4~{S},5~{S},8~{R},9~{R},12~{S})-5,12-dihydroxy-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4,8-tricarboxylic acid
SMILES	C1(=C)CC23CC1(CCC2C4(CCC(C(C4C3C(=O)O)(C(=O)O)C)O)C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(CC[C@@H]([C@@]2(C)C(=O)O)O)C(=O)O
InChI	1/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/f/h22,24,26H
InChI_3D	1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1
AuxInfo	1/1/N:2,20,7,8,9,10,6,11,1,13,15,12,14,3,5,4,18,19,16,17,27,21,24,23,26,22,25,28/E:(22,23)(24,25)(26,27)/F:2,20,7,8,9,10,6,11,1,13,15,12,14,3,5,4,18,19,16,17,27,24,21,26,23,25,22,28/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s7;s8;;s3;s7;s12;s8;s1s9s11;s4s10s13s14;s5s14s15;s6s11s12s13;s18;d3;d4;d5;s3;s4;s5;s15;s16;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s24;s25;s26;s27;s28;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;1.0957,3.1749,0;-1.9154,.4876,0;-2.4689,3.333,0;-.0174,3.8317,0;.8171,.5907,0;-.5155,4.6988,0;.7159,1.5957,0;-.9204,3.7714,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;;-1.5201,4.6988,0;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-2.2083,-.3801,0;.8866,4.1528,0;-2.3508,1.3878,0;-3.7099,.4832,0;2.0471,2.867,0;-2.4774,-.3396,0;1.2548,-1.2198,0;-1.7019,5.6821,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;.3658,4.1529,0;.366,3.5108,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-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;-3.9591,.0497,0;2.4183,3.202,0;-2.976,-.303,0;1.1322,-1.7046,0;-2.1731,5.8493,0;
Duplicates	ChEBI24241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24241.sdf