CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193615 (2536122)

Formula C₁₉H₁₄O₁₂

MW 434.31

InChIKey UHQFYJUZCYPBMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.36

logP -0.575

PSA 200.26

MR 101.463

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.23942

PM7_Total_Energy_ev -6064.63093

PM7_Electronic_Energy_ev -48062.11753

PM7_Dipole_Debye 3.82648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -1.806

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 430.56

PM7_Electron_Affinity_ev 1.806

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -5.603

PM7_Electronigativity_ev 5.603

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 4.134001711877798

OPENEYE_Name 6,7,13-trihydroxy-14-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

SMILES c1c2c3c4c(cc(c(c4oc2=O)OC5C(C(C(CO5)O)O)O)O)c(=O)oc3c(c1O)O

Canonical_SMILES O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O

InChI 1/C19H14O12/c20-6-1-4-9-10-5(17(26)29-15(9)12(6)24)2-7(21)14(16(10)30-18(4)27)31-19-13(25)11(23)8(22)3-28-19/h1-2,8,11,13,19-25H,3H2

InChI_3D 1S/C19H14O12/c20-6-1-4-9-10-5(17(26)29-15(9)12(6)24)2-7(21)14(16(10)30-18(4)27)31-19-13(25)11(23)8(22)3-28-19/h1-2,8,11,13,19-25H,3H2/t8-,11-,13+,19-/m0/s1

AuxInfo 1/0/N:1,2,15,5,6,9,10,16,3,4,17,11,18,12,7,8,14,13,19,25,26,28,29,27,30,21,20,24,22,23,31/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;s15;s16;s17;s18;d13;d14;s7s14;s8s13;s15s19;s9;s10;s11;s16;s17;s18;s12s19;s1;s2;s15;s15;s16;s17;s18;s19;s25;s26;s27;s28;s29;s30;/rC:.5086,-.8712,0;4.5588,.8573,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5443,.8642,0;1.5203,.8769,0;3.5211,-.8927,0;;5.0564,-.0322,0;.5086,.8769,0;4.5376,-.9072,0;2.006,-1.7518,0;3.0421,1.7449,0;5.9744,-4.6411,0;5.1936,-5.2742,0;4.2608,-4.9136,0;4.101,-3.9265,0;4.8818,-3.2934,0;1.4989,-2.6137,0;3.5476,2.6077,0;2.0262,1.7523,0;3.0185,-1.7587,0;5.8225,-3.6475,0;-1,-.0014,0;6.0563,-.0448,0;.0095,1.7434,0;4.2903,-6.773,0;2.5111,-4.8858,0;3.6148,-3.0526,0;5.3929,-2.4339,0;.2598,-1.3049,0;4.8132,1.2877,0;6.2162,-5.0788,0;6.4477,-4.4799,0;5.5709,-5.6024,0;4.1653,-5.4044,0;3.6286,-4.0905,0;4.5036,-2.9664,0;-1.2494,-.4348,0;6.3117,.3851,0;-.4905,1.7439,0;4.5321,-7.2106,0;2.2542,-5.3148,0;3.1149,-3.0447,0;

Duplicates CHEMBL5193615;CHEMBL5198965

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193615.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193615.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193615.sdf

Formula	C₁₉H₁₄O₁₂
MW	434.31
InChIKey	UHQFYJUZCYPBMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.36
logP	-0.575
PSA	200.26
MR	101.463
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.23942
PM7_Total_Energy_ev	-6064.63093
PM7_Electronic_Energy_ev	-48062.11753
PM7_Dipole_Debye	3.82648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-1.806
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	430.56
PM7_Electron_Affinity_ev	1.806
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-5.603
PM7_Electronigativity_ev	5.603
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	4.134001711877798
OPENEYE_Name	6,7,13-trihydroxy-14-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES	c1c2c3c4c(cc(c(c4oc2=O)OC5C(C(C(CO5)O)O)O)O)c(=O)oc3c(c1O)O
Canonical_SMILES	O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O
InChI	1/C19H14O12/c20-6-1-4-9-10-5(17(26)29-15(9)12(6)24)2-7(21)14(16(10)30-18(4)27)31-19-13(25)11(23)8(22)3-28-19/h1-2,8,11,13,19-25H,3H2
InChI_3D	1S/C19H14O12/c20-6-1-4-9-10-5(17(26)29-15(9)12(6)24)2-7(21)14(16(10)30-18(4)27)31-19-13(25)11(23)8(22)3-28-19/h1-2,8,11,13,19-25H,3H2/t8-,11-,13+,19-/m0/s1
AuxInfo	1/0/N:1,2,15,5,6,9,10,16,3,4,17,11,18,12,7,8,14,13,19,25,26,28,29,27,30,21,20,24,22,23,31/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;s15;s16;s17;s18;d13;d14;s7s14;s8s13;s15s19;s9;s10;s11;s16;s17;s18;s12s19;s1;s2;s15;s15;s16;s17;s18;s19;s25;s26;s27;s28;s29;s30;/rC:.5086,-.8712,0;4.5588,.8573,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5443,.8642,0;1.5203,.8769,0;3.5211,-.8927,0;;5.0564,-.0322,0;.5086,.8769,0;4.5376,-.9072,0;2.006,-1.7518,0;3.0421,1.7449,0;5.9744,-4.6411,0;5.1936,-5.2742,0;4.2608,-4.9136,0;4.101,-3.9265,0;4.8818,-3.2934,0;1.4989,-2.6137,0;3.5476,2.6077,0;2.0262,1.7523,0;3.0185,-1.7587,0;5.8225,-3.6475,0;-1,-.0014,0;6.0563,-.0448,0;.0095,1.7434,0;4.2903,-6.773,0;2.5111,-4.8858,0;3.6148,-3.0526,0;5.3929,-2.4339,0;.2598,-1.3049,0;4.8132,1.2877,0;6.2162,-5.0788,0;6.4477,-4.4799,0;5.5709,-5.6024,0;4.1653,-5.4044,0;3.6286,-4.0905,0;4.5036,-2.9664,0;-1.2494,-.4348,0;6.3117,.3851,0;-.4905,1.7439,0;4.5321,-7.2106,0;2.2542,-5.3148,0;3.1149,-3.0447,0;
Duplicates	CHEMBL5193615;CHEMBL5198965
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193615.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193615.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193615.sdf