CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198696 (2541619)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey BXNOHPZTDIWHFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.5315

PSA 110.13

MR 79.2948

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.51354

PM7_Total_Energy_ev -4342.4352

PM7_Electronic_Energy_ev -31947.08955

PM7_Dipole_Debye 2.00704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -2.135

PM7_COSMO_Area_square_ang 303.98

PM7_COSMO_Volue_cubic_ang 353.49

PM7_Electron_Affinity_ev 2.135

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -6.004

PM7_Electronigativity_ev 6.004

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 4.658570173171362

OPENEYE_Name (11~{R},13~{R},14~{R},15~{S})-4,14-dihydroxy-13,15-dimethyl-2,9-dioxo-12,16-dioxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(10),3(8),4,6-tetraene-14-carbaldehyde

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4C(O3)(C(C(O4)C)(C=O)O)C

Canonical_SMILES O=C[C@@]1(O)[C@@H](C)O[C@H]2[C@]1(C)OC1=C2C(=O)c2c(C1=O)c(O)ccc2

InChI 1/C17H14O7/c1-7-17(22,6-18)16(2)15(23-7)11-12(20)8-4-3-5-9(19)10(8)13(21)14(11)24-16/h3-7,15,19,22H,1-2H3

InChI_3D 1S/C17H14O7/c1-7-17(22,6-18)16(2)15(23-7)11-12(20)8-4-3-5-9(19)10(8)13(21)14(11)24-16/h3-7,15,19,22H,1-2H3/t7-,15-,16+,17-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,11,13,4,6,5,9,7,8,10,12,15,14,20,23,18,19,24,22,21/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s9;;s11s13;s12s14;s13;s15;d7;d8;d11;s10s15;s12s13;s6;s14;s1;s2;s3;s11;s12;s13;s16;s16;s16;s17;s17;s17;s23;s24;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;-.5,2.5981,0;1.5,2.5981,0;0,3.4641,0;1,3.4641,0;.0081,7.6944,0;-.309,4.4152,0;-.809,5.954,0;.191,5.954,0;.5,5.0029,0;-2.5208,6.3178,0;1.309,5.5907,0;-1.5,2.5981,0;2.5,2.5981,0;-.9055,8.1011,0;1.309,4.4152,0;-1.118,5.0029,0;2.5,.866,0;1.9027,6.3178,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;.4126,7.9883,0;-.7135,4.1213,0;-.7568,6.4513,0;-2.6247,5.8288,0;-2.4168,6.8069,0;-3.0098,6.4218,0;1.0151,5.9952,0;1.6029,5.1862,0;1.7135,5.8846,0;2.75,1.299,0;2.0573,6.7934,0;

Duplicates CHEMBL5198696

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198696.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	BXNOHPZTDIWHFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.5315
PSA	110.13
MR	79.2948
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.51354
PM7_Total_Energy_ev	-4342.4352
PM7_Electronic_Energy_ev	-31947.08955
PM7_Dipole_Debye	2.00704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-2.135
PM7_COSMO_Area_square_ang	303.98
PM7_COSMO_Volue_cubic_ang	353.49
PM7_Electron_Affinity_ev	2.135
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-6.004
PM7_Electronigativity_ev	6.004
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	4.658570173171362
OPENEYE_Name	(11~{R},13~{R},14~{R},15~{S})-4,14-dihydroxy-13,15-dimethyl-2,9-dioxo-12,16-dioxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(10),3(8),4,6-tetraene-14-carbaldehyde
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4C(O3)(C(C(O4)C)(C=O)O)C
Canonical_SMILES	O=C[C@@]1(O)[C@@H](C)O[C@H]2[C@]1(C)OC1=C2C(=O)c2c(C1=O)c(O)ccc2
InChI	1/C17H14O7/c1-7-17(22,6-18)16(2)15(23-7)11-12(20)8-4-3-5-9(19)10(8)13(21)14(11)24-16/h3-7,15,19,22H,1-2H3
InChI_3D	1S/C17H14O7/c1-7-17(22,6-18)16(2)15(23-7)11-12(20)8-4-3-5-9(19)10(8)13(21)14(11)24-16/h3-7,15,19,22H,1-2H3/t7-,15-,16+,17-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,11,13,4,6,5,9,7,8,10,12,15,14,20,23,18,19,24,22,21/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s9;;s11s13;s12s14;s13;s15;d7;d8;d11;s10s15;s12s13;s6;s14;s1;s2;s3;s11;s12;s13;s16;s16;s16;s17;s17;s17;s23;s24;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;-.5,2.5981,0;1.5,2.5981,0;0,3.4641,0;1,3.4641,0;.0081,7.6944,0;-.309,4.4152,0;-.809,5.954,0;.191,5.954,0;.5,5.0029,0;-2.5208,6.3178,0;1.309,5.5907,0;-1.5,2.5981,0;2.5,2.5981,0;-.9055,8.1011,0;1.309,4.4152,0;-1.118,5.0029,0;2.5,.866,0;1.9027,6.3178,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;.4126,7.9883,0;-.7135,4.1213,0;-.7568,6.4513,0;-2.6247,5.8288,0;-2.4168,6.8069,0;-3.0098,6.4218,0;1.0151,5.9952,0;1.6029,5.1862,0;1.7135,5.8846,0;2.75,1.299,0;2.0573,6.7934,0;
Duplicates	CHEMBL5198696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198696.sdf