CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29604_t0 (8726)

Formula C₁₉H₂₂O₇

MW 362.38

InChIKey NAOFYNMJUGRAFS-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP 0.7554

PSA 132.13

MR 89.6282

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.88784

PM7_Total_Energy_ev -4698.01642

PM7_Electronic_Energy_ev -39704.08117

PM7_Dipole_Debye 2.5143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 320.21

PM7_COSMO_Volue_cubic_ang 415.71

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -5.489

PM7_Electronigativity_ev 5.489

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 3.220299380076956

OPENEYE_Name (1~{S},2~{S},3~{S},4~{S},5~{R},9~{R},12~{S})-5,12-dihydroxy-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(C(C1=O)O)(C(=O)O)C)C(=O)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@](C3)(O)CC2

InChI 1/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:5,19,9,10,1,8,11,4,2,12,3,13,15,14,6,7,17,18,16,20,25,21,23,22,24,26/E:(22,23)(24,25)/F:5,19,9,10,1,8,11,4,2,12,3,13,15,14,6,7,17,18,16,20,25,23,21,24,22,26/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s6s13;s4s10s11;s7s13s14;s8s11s12s15;s17;d3;d6;d7;s6;s7;s14;s16;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;s25;s26;/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;.717,-.697,0;-1.7019,5.6821,0;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;-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;-2.1731,5.8493,0;

Duplicates ChEBI29604_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t0.sdf

Formula	C₁₉H₂₂O₇
MW	362.38
InChIKey	NAOFYNMJUGRAFS-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	0.7554
PSA	132.13
MR	89.6282
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.88784
PM7_Total_Energy_ev	-4698.01642
PM7_Electronic_Energy_ev	-39704.08117
PM7_Dipole_Debye	2.5143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	320.21
PM7_COSMO_Volue_cubic_ang	415.71
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-5.489
PM7_Electronigativity_ev	5.489
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	3.220299380076956
OPENEYE_Name	(1~{S},2~{S},3~{S},4~{S},5~{R},9~{R},12~{S})-5,12-dihydroxy-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(C(C1=O)O)(C(=O)O)C)C(=O)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@](C3)(O)CC2
InChI	1/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:5,19,9,10,1,8,11,4,2,12,3,13,15,14,6,7,17,18,16,20,25,21,23,22,24,26/E:(22,23)(24,25)/F:5,19,9,10,1,8,11,4,2,12,3,13,15,14,6,7,17,18,16,20,25,23,21,24,22,26/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s6s13;s4s10s11;s7s13s14;s8s11s12s15;s17;d3;d6;d7;s6;s7;s14;s16;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;s25;s26;/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;.717,-.697,0;-1.7019,5.6821,0;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;-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;-2.1731,5.8493,0;
Duplicates	ChEBI29604_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t0.sdf