CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29594_t1 (8718)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey PZONJBNNNRORQI-NZFYGZFANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.9286

PSA 108.74

MR 87.9406

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.85285

PM7_Total_Energy_ev -4377.2923

PM7_Electronic_Energy_ev -36438.50051

PM7_Dipole_Debye 11.14546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.399

PM7_LUMO_Energy_ev 5.448

PM7_COSMO_Area_square_ang 304.61

PM7_COSMO_Volue_cubic_ang 394.46

PM7_Electron_Affinity_ev -5.448

PM7_Ionization_Energy_ev 2.399

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev 1.5245

PM7_Electronigativity_ev -1.5245

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 0.2961769147444883

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S},8~{R},9~{S},12~{R})-4-methyl-13-methylene-5,6-dioxo-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate

SMILES C1C2C3CCC4C(=C)CC3(C4)C(C2C(C(=O)C1=O)(C(=O)[O-])C)C(=O)[O-]

Canonical_SMILES C=C1C[C@]23C[C@H]1CC[C@H]2[C@@H]1[C@H]([C@@H]3C(=O)O)[C@](C)(C(=O)O)C(=O)C(=O)C1

InChI 1/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h9-11,13-14H,1,3-7H2,2H3,(H,22,23)(H,24,25)/p-2/fC19H20O6/q-2

InChI_3D 1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h9-11,13-14H,1,3-7H2,2H3,(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-,18+,19+/m1/s1

AuxInfo 1/1/N:5,19,10,9,1,8,11,4,15,2,12,3,13,16,14,6,7,17,18,20,25,21,23,22,24/E:(22,23)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCOOOO-O-OHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s4s10s11;s6s13;s7s13s14;s8s11s12s16;s17;d3;d6;d7;s6;s7;d14;s1;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s19;s19;s19;/rC:.7159,1.5957,0;-.2034,2.0024,0;.8171,.5907,0;-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-2.6634,.5424,0;-2.4689,3.333,0;-.0174,3.8317,0;-.5155,4.6988,0;-.9204,3.7714,0;-.5155,2.9629,0;-1.0205,1.4119,0;;-1.5201,4.6988,0;-1.8377,2.0022,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;1.7293,.1809,0;-3.7099,.4832,0;-3.0988,1.4427,0;-2.2083,-.3801,0;-3.2254,-.2848,0;.1008,-.9949,0;.8368,2.0809,0;1.2146,1.5598,0;-.1512,1.5051,0;-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;-.602,5.1913,0;-.0454,4.8691,0;-.5354,4.0905,0;-.5582,3.4267,0;-.0182,2.9114,0;-1.4535,1.1618,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;

Duplicates ChEBI29594_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t1.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	PZONJBNNNRORQI-NZFYGZFANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.9286
PSA	108.74
MR	87.9406
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.85285
PM7_Total_Energy_ev	-4377.2923
PM7_Electronic_Energy_ev	-36438.50051
PM7_Dipole_Debye	11.14546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.399
PM7_LUMO_Energy_ev	5.448
PM7_COSMO_Area_square_ang	304.61
PM7_COSMO_Volue_cubic_ang	394.46
PM7_Electron_Affinity_ev	-5.448
PM7_Ionization_Energy_ev	2.399
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	1.5245
PM7_Electronigativity_ev	-1.5245
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	0.2961769147444883
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S},8~{R},9~{S},12~{R})-4-methyl-13-methylene-5,6-dioxo-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate
SMILES	C1C2C3CCC4C(=C)CC3(C4)C(C2C(C(=O)C1=O)(C(=O)[O-])C)C(=O)[O-]
Canonical_SMILES	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@H]1[C@H]([C@@H]3C(=O)O)[C@](C)(C(=O)O)C(=O)C(=O)C1
InChI	1/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h9-11,13-14H,1,3-7H2,2H3,(H,22,23)(H,24,25)/p-2/fC19H20O6/q-2
InChI_3D	1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h9-11,13-14H,1,3-7H2,2H3,(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-,18+,19+/m1/s1
AuxInfo	1/1/N:5,19,10,9,1,8,11,4,15,2,12,3,13,16,14,6,7,17,18,20,25,21,23,22,24/E:(22,23)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCOOOO-O-OHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s4s10s11;s6s13;s7s13s14;s8s11s12s16;s17;d3;d6;d7;s6;s7;d14;s1;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s19;s19;s19;/rC:.7159,1.5957,0;-.2034,2.0024,0;.8171,.5907,0;-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-2.6634,.5424,0;-2.4689,3.333,0;-.0174,3.8317,0;-.5155,4.6988,0;-.9204,3.7714,0;-.5155,2.9629,0;-1.0205,1.4119,0;;-1.5201,4.6988,0;-1.8377,2.0022,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;1.7293,.1809,0;-3.7099,.4832,0;-3.0988,1.4427,0;-2.2083,-.3801,0;-3.2254,-.2848,0;.1008,-.9949,0;.8368,2.0809,0;1.2146,1.5598,0;-.1512,1.5051,0;-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;-.602,5.1913,0;-.0454,4.8691,0;-.5354,4.0905,0;-.5582,3.4267,0;-.0182,2.9114,0;-1.4535,1.1618,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;
Duplicates	ChEBI29594_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t1.sdf