CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184498_s0 (99206)

Formula C₃₀H₂₂O₁₄S

MW 638.56

InChIKey OAETVHHGWXQXDE-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

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 -0.88

logP 4.9893

PSA 245.96

MR 153.407

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.90576

PM7_Total_Energy_ev -8292.3894

PM7_Electronic_Energy_ev -85675.61018

PM7_Dipole_Debye 8.7907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 492.71

PM7_COSMO_Volue_cubic_ang 661.21

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 3.2078833063209076

OPENEYE_Name [5-[(2~{S})-8-[(2~{R},3~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5,7-dihydroxy-4-oxo-chroman-2-yl]-2-hydroxy-phenyl] hydrogen sulfate

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)CC(O5)c6ccc(c(c6)OS(=O)(=O)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)OS(=O)(=O)O)O)O)O

InChI 1/C30H22O14S/c31-14-4-1-12(2-5-14)29-27(28(38)25-17(34)8-15(32)9-23(25)43-29)26-19(36)10-18(35)24-20(37)11-21(42-30(24)26)13-3-6-16(33)22(7-13)44-45(39,40)41/h1-10,21,27,29,31-36H,11H2,(H,39,40,41)/f/h39H

InChI_3D 1S/C30H22O14S/c31-14-4-1-12(2-5-14)29-27(28(38)25-17(34)8-15(32)9-23(25)43-29)26-19(36)10-18(35)24-20(37)11-21(42-30(24)26)13-3-6-16(33)22(7-13)44-45(39,40)41/h1-10,21,27,29,31-36H,11H2,(H,39,40,41)/t21-,27+,29-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,27,13,14,18,21,19,22,23,24,25,30,20,16,12,11,15,28,26,29,17,37,39,38,40,41,42,31,32,33,34,43,36,35,44,45/E:(1,2)(4,5)(39,40,41)/F:1,2,3,4,5,6,7,9,8,10,27,13,14,18,21,19,22,23,24,25,30,20,16,12,11,15,28,26,29,17,37,39,38,40,41,42,31,32,43,33,34,36,35,44,45/E:(1,2)(4,5)(40,41)/CRV:45.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;s25;s15s26;s13s28;s14s27;d25;d26;;;s16s29;s17s30;s18;s19;s21;s22;s23;s24;;s20;d33d34s43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s29;s30;s37;s38;s39;s40;s41;s42;s43;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.6796,-2.3177,0;3.7837,4.3558,0;5.4125,3.7581,0;2.8118,-2.8147,0;4.5462,-3.8209,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;4.773,4.5336,0;2.8112,-3.8198,0;3.6784,-4.3281,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;6.7463,-1.1944,0;2.6026,-.5032,0;6.4042,-2.1407,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;7.731,-1.0199,0;2.5998,-1.5032,0;5.0435,-5.7129,0;4.0424,-7.4444,0;2.6052,1.5109,0;4.7626,-1.543,0;5.1175,5.4723,0;1.9434,-4.3167,0;-.8675,1.5031,0;.8675,-1.4978,0;7.428,.6858,0;4.1736,1.8794,0;5.4087,-7.0792,0;3.6773,-6.0781,0;4.543,-6.5786,0;2.9449,3.326,0;5.3859,2.4301,0;3.6799,-1.8177,0;3.4622,4.7388,0;5.9054,3.8421,0;2.3793,-2.5637,0;4.9798,-4.0699,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;6.4044,-2.6407,0;6.8967,-2.2269,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;4.7972,5.8562,0;1.5113,-4.0652,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.7489,.3024,0;3.6808,1.795,0;5.8418,-6.8295,0;

Duplicates ChEBI184498_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184498_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184498_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184498_s0.sdf

Formula	C₃₀H₂₂O₁₄S
MW	638.56
InChIKey	OAETVHHGWXQXDE-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
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	-0.88
logP	4.9893
PSA	245.96
MR	153.407
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.90576
PM7_Total_Energy_ev	-8292.3894
PM7_Electronic_Energy_ev	-85675.61018
PM7_Dipole_Debye	8.7907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	492.71
PM7_COSMO_Volue_cubic_ang	661.21
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	3.2078833063209076
OPENEYE_Name	[5-[(2~{S})-8-[(2~{R},3~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5,7-dihydroxy-4-oxo-chroman-2-yl]-2-hydroxy-phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)CC(O5)c6ccc(c(c6)OS(=O)(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)OS(=O)(=O)O)O)O)O
InChI	1/C30H22O14S/c31-14-4-1-12(2-5-14)29-27(28(38)25-17(34)8-15(32)9-23(25)43-29)26-19(36)10-18(35)24-20(37)11-21(42-30(24)26)13-3-6-16(33)22(7-13)44-45(39,40)41/h1-10,21,27,29,31-36H,11H2,(H,39,40,41)/f/h39H
InChI_3D	1S/C30H22O14S/c31-14-4-1-12(2-5-14)29-27(28(38)25-17(34)8-15(32)9-23(25)43-29)26-19(36)10-18(35)24-20(37)11-21(42-30(24)26)13-3-6-16(33)22(7-13)44-45(39,40)41/h1-10,21,27,29,31-36H,11H2,(H,39,40,41)/t21-,27+,29-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,27,13,14,18,21,19,22,23,24,25,30,20,16,12,11,15,28,26,29,17,37,39,38,40,41,42,31,32,33,34,43,36,35,44,45/E:(1,2)(4,5)(39,40,41)/F:1,2,3,4,5,6,7,9,8,10,27,13,14,18,21,19,22,23,24,25,30,20,16,12,11,15,28,26,29,17,37,39,38,40,41,42,31,32,43,33,34,36,35,44,45/E:(1,2)(4,5)(40,41)/CRV:45.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;s25;s15s26;s13s28;s14s27;d25;d26;;;s16s29;s17s30;s18;s19;s21;s22;s23;s24;;s20;d33d34s43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s29;s30;s37;s38;s39;s40;s41;s42;s43;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.6796,-2.3177,0;3.7837,4.3558,0;5.4125,3.7581,0;2.8118,-2.8147,0;4.5462,-3.8209,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;4.773,4.5336,0;2.8112,-3.8198,0;3.6784,-4.3281,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;6.7463,-1.1944,0;2.6026,-.5032,0;6.4042,-2.1407,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;7.731,-1.0199,0;2.5998,-1.5032,0;5.0435,-5.7129,0;4.0424,-7.4444,0;2.6052,1.5109,0;4.7626,-1.543,0;5.1175,5.4723,0;1.9434,-4.3167,0;-.8675,1.5031,0;.8675,-1.4978,0;7.428,.6858,0;4.1736,1.8794,0;5.4087,-7.0792,0;3.6773,-6.0781,0;4.543,-6.5786,0;2.9449,3.326,0;5.3859,2.4301,0;3.6799,-1.8177,0;3.4622,4.7388,0;5.9054,3.8421,0;2.3793,-2.5637,0;4.9798,-4.0699,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;6.4044,-2.6407,0;6.8967,-2.2269,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;4.7972,5.8562,0;1.5113,-4.0652,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.7489,.3024,0;3.6808,1.795,0;5.8418,-6.8295,0;
Duplicates	ChEBI184498_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184498_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184498_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184498_s0.sdf