CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29592 (8715)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey CFYSKMXAQIWPNE-NPQUBYNZNA-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 6

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 -1.04

logP 1.7846

PSA 111.9

MR 88.4664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.16224

PM7_Total_Energy_ev -4403.19236

PM7_Electronic_Energy_ev -37179.39821

PM7_Dipole_Debye 2.44449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 311.36

PM7_COSMO_Volue_cubic_ang 402.31

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 2.8269493285774234

OPENEYE_Name (1~{S},2~{S},3~{S},4~{R},9~{R},12~{S})-12-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=C2C3CCC4(C(=C)CC3(C4)C(C2C(CC1=O)(C(=O)O)C)C(=O)O)O

Canonical_SMILES O=C1C=C2[C@@H]3CC[C@@]4(C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)O)C(=O)O)CC4=C)O

InChI 1/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t12-,13+,14+,17+,18-,19-/m0/s1

AuxInfo 1/1/N:5,19,10,11,1,9,8,12,4,3,2,13,14,15,6,7,17,18,16,20,21,23,22,24,25/E:(21,22)(23,24)/F:5,19,10,11,1,9,8,12,4,3,2,13,14,15,6,7,17,18,16,20,23,21,24,22,25/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s3;s4;;s10;;s2s10;s2;s6s14;s4s11s12;s7s8s14;s9s12s13s15;s17;d3;d6;d7;s6;s7;s16;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;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;-1.8377,2.0022,0;-1.5201,4.6988,0;-.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;-1.7019,5.6821,0;1.1207,1.8892,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3585,-.3485,0;-.2814,-.4133,0;-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;-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;-2.1731,5.8493,0;

Duplicates ChEBI29592

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29592.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	CFYSKMXAQIWPNE-NPQUBYNZNA-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	6
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	-1.04
logP	1.7846
PSA	111.9
MR	88.4664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.16224
PM7_Total_Energy_ev	-4403.19236
PM7_Electronic_Energy_ev	-37179.39821
PM7_Dipole_Debye	2.44449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	311.36
PM7_COSMO_Volue_cubic_ang	402.31
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	2.8269493285774234
OPENEYE_Name	(1~{S},2~{S},3~{S},4~{R},9~{R},12~{S})-12-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=C2C3CCC4(C(=C)CC3(C4)C(C2C(CC1=O)(C(=O)O)C)C(=O)O)O
Canonical_SMILES	O=C1C=C2[C@@H]3CC[C@@]4(C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)O)C(=O)O)CC4=C)O
InChI	1/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t12-,13+,14+,17+,18-,19-/m0/s1
AuxInfo	1/1/N:5,19,10,11,1,9,8,12,4,3,2,13,14,15,6,7,17,18,16,20,21,23,22,24,25/E:(21,22)(23,24)/F:5,19,10,11,1,9,8,12,4,3,2,13,14,15,6,7,17,18,16,20,23,21,24,22,25/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s3;s4;;s10;;s2s10;s2;s6s14;s4s11s12;s7s8s14;s9s12s13s15;s17;d3;d6;d7;s6;s7;s16;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;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;-1.8377,2.0022,0;-1.5201,4.6988,0;-.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;-1.7019,5.6821,0;1.1207,1.8892,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3585,-.3485,0;-.2814,-.4133,0;-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;-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;-2.1731,5.8493,0;
Duplicates	ChEBI29592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29592.sdf