CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29594_t0 (8717)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey ZHUFJGRQVHLFRM-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 1.6405

PSA 111.9

MR 88.4284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.03724

PM7_Total_Energy_ev -4402.71393

PM7_Electronic_Energy_ev -36951.58303

PM7_Dipole_Debye 3.41107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.141

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 312.86

PM7_COSMO_Volue_cubic_ang 404.06

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 10.141

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -5.4265

PM7_Electronigativity_ev 5.4265

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 3.1230143440449676

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},5~{R},9~{R},12~{R})-5-hydroxy-4-methyl-13-methylene-6-oxo-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

SMILES C1=C2C3CCC4C(=C)CC3(C4)C(C2C(C(C1=O)O)(C(=O)O)C)C(=O)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2C(=CC(=O)[C@@H]([C@@]2(C)C(=O)O)O)[C@H]2[C@]31CC(=C)[C@@H](C3)CC2

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/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/f/h22,24H

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/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t9-,11+,13-,14-,15+,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:5,19,10,9,1,8,11,4,15,2,12,3,13,16,14,6,7,17,18,20,25,23,21,24,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s4s10s11;s6s13;s7s13s14;s8s11s12s16;s17;d3;d6;d7;s6;s7;s14;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s23;s24;s25;/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;-1.9154,.4876,0;-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;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;.717,-.697,0;1.1207,1.8892,0;-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;-.5642,1.2074,0;-.2814,-.4133,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-3.9591,.0497,0;-2.976,-.303,0;.5945,-1.1818,0;

Duplicates ChEBI29594_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t0.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	ZHUFJGRQVHLFRM-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	1.6405
PSA	111.9
MR	88.4284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.03724
PM7_Total_Energy_ev	-4402.71393
PM7_Electronic_Energy_ev	-36951.58303
PM7_Dipole_Debye	3.41107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.141
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	312.86
PM7_COSMO_Volue_cubic_ang	404.06
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	10.141
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-5.4265
PM7_Electronigativity_ev	5.4265
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	3.1230143440449676
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},5~{R},9~{R},12~{R})-5-hydroxy-4-methyl-13-methylene-6-oxo-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid
SMILES	C1=C2C3CCC4C(=C)CC3(C4)C(C2C(C(C1=O)O)(C(=O)O)C)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2C(=CC(=O)[C@@H]([C@@]2(C)C(=O)O)O)[C@H]2[C@]31CC(=C)[C@@H](C3)CC2
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/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/f/h22,24H
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/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t9-,11+,13-,14-,15+,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:5,19,10,9,1,8,11,4,15,2,12,3,13,16,14,6,7,17,18,20,25,23,21,24,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s4s10s11;s6s13;s7s13s14;s8s11s12s16;s17;d3;d6;d7;s6;s7;s14;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s23;s24;s25;/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;-1.9154,.4876,0;-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;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;.717,-.697,0;1.1207,1.8892,0;-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;-.5642,1.2074,0;-.2814,-.4133,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-3.9591,.0497,0;-2.976,-.303,0;.5945,-1.1818,0;
Duplicates	ChEBI29594_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29594_t0.sdf