CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190458 (2532684)

Formula C₁₇H₁₆O₉

MW 364.31

InChIKey ORFTVJKBOBEVKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP -1.1455

PSA 146.05

MR 80.9394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.64522

PM7_Total_Energy_ev -4959.51186

PM7_Electronic_Energy_ev -39633.0195

PM7_Dipole_Debye 1.61459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 312

PM7_COSMO_Volue_cubic_ang 380.81

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -5.67

PM7_Electronigativity_ev 5.67

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 3.905357142857143

OPENEYE_Name (1~{S},3'~{R},10~{S},11~{R},13~{S},14~{R},15~{S})-1,4,10,13-tetrahydroxy-3',15-dimethyl-spiro[12,16-dioxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-3(8),4,6-triene-14,2'-oxirane]-2,9-dione

SMILES c1cc2c(c(c1)O)C(=O)C3(C(C2=O)(C4C(O3)(C5(C(O5)C)C(O4)O)C)O)O

Canonical_SMILES Oc1cccc2c1C(=O)[C@@]1([C@](C2=O)(O)[C@@H]2[C@@](O1)(C)[C@]1([C@H](O2)O)O[C@@H]1C)O

InChI 1/C17H16O9/c1-6-16(25-6)13(21)24-12-14(16,2)26-17(23)11(20)9-7(4-3-5-8(9)18)10(19)15(12,17)22/h3-6,12-13,18,21-23H,1-2H3

InChI_3D 1S/C17H16O9/c1-6-16(25-6)13(21)24-12-14(16,2)26-17(23)11(20)9-7(4-3-5-8(9)18)10(19)15(12,17)22/h3-6,12-13,18,21-23H,1-2H3/t6-,12+,13+,14+,15-,16+,17-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,10,4,6,5,7,8,9,11,15,12,14,13,23,18,19,24,25,26,20,21,22/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;;s7s9;s8s12;s10s11;s9s14;s10;s15;d7;d8;s9s11;s10s14;s13s15;s6;s11;s12;s13;s1;s2;s3;s9;s10;s11;s16;s16;s16;s17;s17;s17;s23;s24;s25;s26;/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;-.309,4.4152,0;.2955,6.9485,0;-.809,5.954,0;0,3.4641,0;1,3.4641,0;.191,5.954,0;.5,5.0029,0;1.0627,8.5214,0;1.309,5.5907,0;-1.5,2.5981,0;2.5,2.5981,0;-1.118,5.0029,0;1.1045,6.3607,0;1.309,4.4152,0;2.5,.866,0;-1.7872,6.1619,0;-1.7404,3.647,0;2.7404,3.647,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.309,4.9152,0;-.1851,7.0863,0;-.7568,6.4513,0;.6133,8.7406,0;1.5121,8.3022,0;1.2818,8.9708,0;1.0151,5.9952,0;1.6029,5.1862,0;1.7135,5.8846,0;2.75,1.299,0;-2.1217,5.7903,0;-1.9438,4.1038,0;2.9438,4.1038,0;

Duplicates CHEMBL5190458

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190458.sdf

Formula	C₁₇H₁₆O₉
MW	364.31
InChIKey	ORFTVJKBOBEVKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	-1.1455
PSA	146.05
MR	80.9394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.64522
PM7_Total_Energy_ev	-4959.51186
PM7_Electronic_Energy_ev	-39633.0195
PM7_Dipole_Debye	1.61459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	312
PM7_COSMO_Volue_cubic_ang	380.81
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-5.67
PM7_Electronigativity_ev	5.67
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	3.905357142857143
OPENEYE_Name	(1~{S},3'~{R},10~{S},11~{R},13~{S},14~{R},15~{S})-1,4,10,13-tetrahydroxy-3',15-dimethyl-spiro[12,16-dioxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-3(8),4,6-triene-14,2'-oxirane]-2,9-dione
SMILES	c1cc2c(c(c1)O)C(=O)C3(C(C2=O)(C4C(O3)(C5(C(O5)C)C(O4)O)C)O)O
Canonical_SMILES	Oc1cccc2c1C(=O)[C@@]1([C@](C2=O)(O)[C@@H]2[C@@](O1)(C)[C@]1([C@H](O2)O)O[C@@H]1C)O
InChI	1/C17H16O9/c1-6-16(25-6)13(21)24-12-14(16,2)26-17(23)11(20)9-7(4-3-5-8(9)18)10(19)15(12,17)22/h3-6,12-13,18,21-23H,1-2H3
InChI_3D	1S/C17H16O9/c1-6-16(25-6)13(21)24-12-14(16,2)26-17(23)11(20)9-7(4-3-5-8(9)18)10(19)15(12,17)22/h3-6,12-13,18,21-23H,1-2H3/t6-,12+,13+,14+,15-,16+,17-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,10,4,6,5,7,8,9,11,15,12,14,13,23,18,19,24,25,26,20,21,22/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;;s7s9;s8s12;s10s11;s9s14;s10;s15;d7;d8;s9s11;s10s14;s13s15;s6;s11;s12;s13;s1;s2;s3;s9;s10;s11;s16;s16;s16;s17;s17;s17;s23;s24;s25;s26;/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;-.309,4.4152,0;.2955,6.9485,0;-.809,5.954,0;0,3.4641,0;1,3.4641,0;.191,5.954,0;.5,5.0029,0;1.0627,8.5214,0;1.309,5.5907,0;-1.5,2.5981,0;2.5,2.5981,0;-1.118,5.0029,0;1.1045,6.3607,0;1.309,4.4152,0;2.5,.866,0;-1.7872,6.1619,0;-1.7404,3.647,0;2.7404,3.647,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.309,4.9152,0;-.1851,7.0863,0;-.7568,6.4513,0;.6133,8.7406,0;1.5121,8.3022,0;1.2818,8.9708,0;1.0151,5.9952,0;1.6029,5.1862,0;1.7135,5.8846,0;2.75,1.299,0;-2.1217,5.7903,0;-1.9438,4.1038,0;2.9438,4.1038,0;
Duplicates	CHEMBL5190458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190458.sdf