CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187752_s0 (102153)

Formula C₂₁H₁₈O₁₈S₂

MW 622.48

InChIKey QOKHDJUJQRSHRZ-DPZSCFTINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 18

HB_Donor 7

HB_Acceptor 13

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.99

logP 1.6636

PSA 310.85

MR 129.662

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -659.09252

PM7_Total_Energy_ev -8489.78575

PM7_Electronic_Energy_ev -81216.94364

PM7_Dipole_Debye 3.50761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 459.63

PM7_COSMO_Volue_cubic_ang 597.01

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.3821852211502317

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]oxy-4-hydroxy-3,5-disulfooxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)C(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OS(=O)(=O)O

InChI 1/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/f/h27,29,32H

InChI_3D 1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,17-,18-,19-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,13,6,9,10,15,11,14,7,19,12,8,18,20,17,16,21,30,31,22,32,34,23,33,24,25,35,26,27,36,28,37,29,38,39,40,41/E:(1,2)(3,4)(27,28)(29,30,31)(32,33,34)/F:1,2,3,4,5,13,6,9,10,15,11,14,7,19,12,8,18,20,17,16,21,30,31,22,32,34,33,23,35,24,25,36,26,27,28,37,29,38,39,40,41/E:(1,2)(3,4)(30,31)(33,34)/CRV:40.6,41.6/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;;s6d13;s7s13;;s16;s17;s18;s19;s20;d15;d16;;;;;s8s14;s17s21;s9;s10;s11;s16;s19;;;s12s21;s18;s20;d24d25s35s38;d26d27s36s39;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s30;s31;s32;s33;s34;s35;s36;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.5019,2.1612,0;-1.9815,3.0278,0;-2.6249,3.8001,0;-2.2768,4.7376,0;-1.2918,4.9106,0;-.6485,4.1383,0;2.5998,-1.5032,0;-3.5075,1.1612,0;-4.4941,6.0515,0;-5.5036,4.325,0;.5956,7.1467,0;1.5911,5.412,0;2.6052,1.5109,0;-.9901,3.1929,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3652,2.666,0;-2.2722,6.4876,0;-5.8621,5.693,0;1.9607,6.7771,0;.8674,3.2638,0;-4.1356,4.6835,0;.226,5.7816,0;-4.9989,5.1883,0;1.0933,6.2794,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.8141,2.5567,0;-2.948,3.4186,0;-2.7688,4.8267,0;-1.4621,5.3807,0;-.3265,4.5208,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7995,2.4184,0;-2.7046,6.7387,0;-5.8593,6.193,0;1.962,7.2771,0;

Duplicates ChEBI187752_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187752_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187752_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187752_s0.sdf

Formula	C₂₁H₁₈O₁₈S₂
MW	622.48
InChIKey	QOKHDJUJQRSHRZ-DPZSCFTINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	18
HB_Donor	7
HB_Acceptor	13
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.99
logP	1.6636
PSA	310.85
MR	129.662
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-659.09252
PM7_Total_Energy_ev	-8489.78575
PM7_Electronic_Energy_ev	-81216.94364
PM7_Dipole_Debye	3.50761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	459.63
PM7_COSMO_Volue_cubic_ang	597.01
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.3821852211502317
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]oxy-4-hydroxy-3,5-disulfooxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)C(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OS(=O)(=O)O
InChI	1/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/f/h27,29,32H
InChI_3D	1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,17-,18-,19-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,13,6,9,10,15,11,14,7,19,12,8,18,20,17,16,21,30,31,22,32,34,23,33,24,25,35,26,27,36,28,37,29,38,39,40,41/E:(1,2)(3,4)(27,28)(29,30,31)(32,33,34)/F:1,2,3,4,5,13,6,9,10,15,11,14,7,19,12,8,18,20,17,16,21,30,31,22,32,34,33,23,35,24,25,36,26,27,28,37,29,38,39,40,41/E:(1,2)(3,4)(30,31)(33,34)/CRV:40.6,41.6/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;;s6d13;s7s13;;s16;s17;s18;s19;s20;d15;d16;;;;;s8s14;s17s21;s9;s10;s11;s16;s19;;;s12s21;s18;s20;d24d25s35s38;d26d27s36s39;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s30;s31;s32;s33;s34;s35;s36;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.5019,2.1612,0;-1.9815,3.0278,0;-2.6249,3.8001,0;-2.2768,4.7376,0;-1.2918,4.9106,0;-.6485,4.1383,0;2.5998,-1.5032,0;-3.5075,1.1612,0;-4.4941,6.0515,0;-5.5036,4.325,0;.5956,7.1467,0;1.5911,5.412,0;2.6052,1.5109,0;-.9901,3.1929,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3652,2.666,0;-2.2722,6.4876,0;-5.8621,5.693,0;1.9607,6.7771,0;.8674,3.2638,0;-4.1356,4.6835,0;.226,5.7816,0;-4.9989,5.1883,0;1.0933,6.2794,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.8141,2.5567,0;-2.948,3.4186,0;-2.7688,4.8267,0;-1.4621,5.3807,0;-.3265,4.5208,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7995,2.4184,0;-2.7046,6.7387,0;-5.8593,6.193,0;1.962,7.2771,0;
Duplicates	ChEBI187752_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187752_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187752_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187752_s0.sdf