CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29604_t1 (8727)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey PFVSUIUDXIRLRB-SHAUCXPENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.0435

PSA 128.97

MR 89.1404

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.37584

PM7_Total_Energy_ev -4672.77784

PM7_Electronic_Energy_ev -39293.59393

PM7_Dipole_Debye 10.62513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.519

PM7_LUMO_Energy_ev 5.347

PM7_COSMO_Area_square_ang 308.99

PM7_COSMO_Volue_cubic_ang 404.69

PM7_Electron_Affinity_ev -5.347

PM7_Ionization_Energy_ev 2.519

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev 1.414

PM7_Electronigativity_ev -1.414

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 0.2541820493262141

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

SMILES C1C2C3CCC4(C(=C)CC3(C4)C(C2C(C(=O)C1=O)(C(=O)[O-])C)C(=O)[O-])O

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

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/h9-10,12-13,26H,1,3-7H2,2H3,(H,22,23)(H,24,25)/p-2/fC19H20O7/q-2

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/h9-10,12-13,26H,1,3-7H2,2H3,(H,22,23)(H,24,25)/t9-,10+,12-,13-,17+,18+,19+/m1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCOOOO-O-OOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s6s13;s4s10s11;s7s13s14;s8s11s12s15;s17;d3;d6;d7;s6;s7;d14;s16;s1;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s19;s19;s19;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;-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;;-1.8377,2.0022,0;-1.5201,4.6988,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;1.7293,.1809,0;-3.7099,.4832,0;-3.0988,1.4427,0;-2.2083,-.3801,0;-3.2254,-.2848,0;.1008,-.9949,0;-1.7019,5.6821,0;.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;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-2.1731,5.8493,0;

Duplicates ChEBI29604_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t1.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	PFVSUIUDXIRLRB-SHAUCXPENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.0435
PSA	128.97
MR	89.1404
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.37584
PM7_Total_Energy_ev	-4672.77784
PM7_Electronic_Energy_ev	-39293.59393
PM7_Dipole_Debye	10.62513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.519
PM7_LUMO_Energy_ev	5.347
PM7_COSMO_Area_square_ang	308.99
PM7_COSMO_Volue_cubic_ang	404.69
PM7_Electron_Affinity_ev	-5.347
PM7_Ionization_Energy_ev	2.519
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	1.414
PM7_Electronigativity_ev	-1.414
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	0.2541820493262141
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},8~{R},9~{S},12~{S})-12-hydroxy-4-methyl-13-methylene-5,6-dioxo-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate
SMILES	C1C2C3CCC4(C(=C)CC3(C4)C(C2C(C(=O)C1=O)(C(=O)[O-])C)C(=O)[O-])O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@H]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)CC(=O)C(=O)[C@@]2(C)C(=O)O
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/h9-10,12-13,26H,1,3-7H2,2H3,(H,22,23)(H,24,25)/p-2/fC19H20O7/q-2
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/h9-10,12-13,26H,1,3-7H2,2H3,(H,22,23)(H,24,25)/t9-,10+,12-,13-,17+,18+,19+/m1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCOOOO-O-OOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d4;;;s4;;s9;;s2s9;s2;s3;s6s13;s4s10s11;s7s13s14;s8s11s12s15;s17;d3;d6;d7;s6;s7;d14;s16;s1;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s19;s19;s19;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;-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;;-1.8377,2.0022,0;-1.5201,4.6988,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;1.7293,.1809,0;-3.7099,.4832,0;-3.0988,1.4427,0;-2.2083,-.3801,0;-3.2254,-.2848,0;.1008,-.9949,0;-1.7019,5.6821,0;.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;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-2.1731,5.8493,0;
Duplicates	ChEBI29604_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29604_t1.sdf