CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193533 (2536038)

Formula C₃₀H₁₈O₁₄S

MW 634.52

InChIKey XCSZYZCEEFKDOE-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.46

logP 5.3964

PSA 253.78

MR 159.193

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.34452

PM7_Total_Energy_ev -8237.4323

PM7_Electronic_Energy_ev -75970.17356

PM7_Dipole_Debye 6.30584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 538.31

PM7_COSMO_Volue_cubic_ang 646.6

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.5764223855178505

OPENEYE_Name [2-[3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-4-hydroxy-phenyl]-3,5-dihydroxy-4-oxo-chromen-7-yl] hydrogen sulfate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4O)c5c(c(=O)c6c(o5)cc(cc6O)OS(=O)(=O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1oc2cc(cc(c2c(=O)c1O)O)OS(=O)(=O)O

InChI 1/C30H18O14S/c31-14-4-1-12(2-5-14)22-11-21(36)25-20(35)10-19(34)24(30(25)42-22)16-7-13(3-6-17(16)32)29-28(38)27(37)26-18(33)8-15(9-23(26)43-29)44-45(39,40)41/h1-11,31-35,38H,(H,39,40,41)/f/h39H

InChI_3D 1S/C30H18O14S/c31-14-4-1-12(2-5-14)22-11-21(36)25-20(35)10-19(34)24(30(25)42-22)16-7-13(3-6-17(16)32)29-28(38)27(37)26-18(33)8-15(9-23(26)43-29)44-45(39,40)41/h1-11,31-35,38H,(H,39,40,41)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,25,13,14,19,21,11,20,23,22,24,28,26,17,12,16,15,29,30,27,18,37,38,40,39,41,31,32,42,33,34,43,36,35,44,45/E:(1,2)(4,5)(39,40,41)/F:1,2,3,4,5,6,7,9,8,10,25,13,14,19,21,11,20,23,22,24,28,26,17,12,16,15,29,30,27,18,37,38,40,39,41,31,32,42,43,33,34,36,35,44,45/E:(1,2)(4,5)(40,41)/CRV:45.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;s13d25;s14;s16s25;s15;d27s29;d28;d29;;;s17s27;s18s26;s19;s20;s22;s23;s24;s30;;s21;d33d34s43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s37;s38;s39;s40;s41;s42;s43;/rC:8.4931,4.1135,0;10.228,4.0997,0;4.344,2.5014,0;8.5011,5.1187,0;10.236,5.1048,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;;8.4591,-.8991,0;6.0797,1.4974,0;7.5906,.6144,0;9.3566,3.6091,0;4.3446,1.5014,0;1.736,-.0012,0;9.3366,.5988,0;1.7374,1.0057,0;8.4681,1.1083,0;9.3726,5.6194,0;6.088,2.5025,0;0,1.0057,0;7.591,-.3914,0;.868,-.4978,0;9.327,-.4012,0;10.2172,2.0996,0;9.3486,2.6091,0;3.4774,1.0034,0;10.2074,1.0934,0;2.6026,-.5032,0;3.4761,-.0036,0;11.0692,.5861,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;8.4702,2.1125,0;9.3806,6.6194,0;6.9552,3.0005,0;6.7236,-.8891,0;.8675,-1.4978,0;10.1899,-.9065,0;4.3408,-.5059,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;8.0584,3.8663,0;10.6587,3.8456,0;3.9112,2.7518,0;8.0693,5.3708,0;10.6717,5.3501,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;8.457,-1.3991,0;10.6523,2.346,0;8.9496,6.8728,0;6.9563,3.5005,0;6.7223,-1.3891,0;1.3004,-1.748,0;10.6245,-.6592,0;4.3394,-1.0059,0;-3.2457,.371,0;

Duplicates CHEMBL5193533

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193533.sdf

Formula	C₃₀H₁₈O₁₄S
MW	634.52
InChIKey	XCSZYZCEEFKDOE-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.46
logP	5.3964
PSA	253.78
MR	159.193
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.34452
PM7_Total_Energy_ev	-8237.4323
PM7_Electronic_Energy_ev	-75970.17356
PM7_Dipole_Debye	6.30584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	538.31
PM7_COSMO_Volue_cubic_ang	646.6
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.5764223855178505
OPENEYE_Name	[2-[3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-4-hydroxy-phenyl]-3,5-dihydroxy-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4O)c5c(c(=O)c6c(o5)cc(cc6O)OS(=O)(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1oc2cc(cc(c2c(=O)c1O)O)OS(=O)(=O)O
InChI	1/C30H18O14S/c31-14-4-1-12(2-5-14)22-11-21(36)25-20(35)10-19(34)24(30(25)42-22)16-7-13(3-6-17(16)32)29-28(38)27(37)26-18(33)8-15(9-23(26)43-29)44-45(39,40)41/h1-11,31-35,38H,(H,39,40,41)/f/h39H
InChI_3D	1S/C30H18O14S/c31-14-4-1-12(2-5-14)22-11-21(36)25-20(35)10-19(34)24(30(25)42-22)16-7-13(3-6-17(16)32)29-28(38)27(37)26-18(33)8-15(9-23(26)43-29)44-45(39,40)41/h1-11,31-35,38H,(H,39,40,41)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,25,13,14,19,21,11,20,23,22,24,28,26,17,12,16,15,29,30,27,18,37,38,40,39,41,31,32,42,33,34,43,36,35,44,45/E:(1,2)(4,5)(39,40,41)/F:1,2,3,4,5,6,7,9,8,10,25,13,14,19,21,11,20,23,22,24,28,26,17,12,16,15,29,30,27,18,37,38,40,39,41,31,32,42,43,33,34,36,35,44,45/E:(1,2)(4,5)(40,41)/CRV:45.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;s13d25;s14;s16s25;s15;d27s29;d28;d29;;;s17s27;s18s26;s19;s20;s22;s23;s24;s30;;s21;d33d34s43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s37;s38;s39;s40;s41;s42;s43;/rC:8.4931,4.1135,0;10.228,4.0997,0;4.344,2.5014,0;8.5011,5.1187,0;10.236,5.1048,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;;8.4591,-.8991,0;6.0797,1.4974,0;7.5906,.6144,0;9.3566,3.6091,0;4.3446,1.5014,0;1.736,-.0012,0;9.3366,.5988,0;1.7374,1.0057,0;8.4681,1.1083,0;9.3726,5.6194,0;6.088,2.5025,0;0,1.0057,0;7.591,-.3914,0;.868,-.4978,0;9.327,-.4012,0;10.2172,2.0996,0;9.3486,2.6091,0;3.4774,1.0034,0;10.2074,1.0934,0;2.6026,-.5032,0;3.4761,-.0036,0;11.0692,.5861,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;8.4702,2.1125,0;9.3806,6.6194,0;6.9552,3.0005,0;6.7236,-.8891,0;.8675,-1.4978,0;10.1899,-.9065,0;4.3408,-.5059,0;-3.2472,.871,0;-1.5182,1.8762,0;-2.3827,1.3736,0;8.0584,3.8663,0;10.6587,3.8456,0;3.9112,2.7518,0;8.0693,5.3708,0;10.6717,5.3501,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;8.457,-1.3991,0;10.6523,2.346,0;8.9496,6.8728,0;6.9563,3.5005,0;6.7223,-1.3891,0;1.3004,-1.748,0;10.6245,-.6592,0;4.3394,-1.0059,0;-3.2457,.371,0;
Duplicates	CHEMBL5193533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193533.sdf