CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186706_s0 (2528578)

Formula C₁₉H₁₇NO₈S₂

MW 451.47

InChIKey XONKGDIAVYIUIF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 2.8295

PSA 191.75

MR 108.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.83591

PM7_Total_Energy_ev -5464.95365

PM7_Electronic_Energy_ev -43976.57356

PM7_Dipole_Debye 9.62095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -2.355

PM7_COSMO_Area_square_ang 397.13

PM7_COSMO_Volue_cubic_ang 472.49

PM7_Electron_Affinity_ev 2.355

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 6.184

PM7_Global_Hardness_ev 3.092

PM7_Global_Softness_ev 0.32341526520051744

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -0.773

PM7_Electrophilicity_ev 4.79783457309185

OPENEYE_Name (2~{S})-2-[(3,4-dihydroxy-9,10-dioxo-2-anthryl)sulfonylamino]-4-methylsulfanyl-butanoic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NC(C(=O)O)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)O)NS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O

InChI 1/C19H17NO8S2/c1-29-7-6-12(19(25)26)20-30(27,28)13-8-11-14(18(24)17(13)23)16(22)10-5-3-2-4-9(10)15(11)21/h2-5,8,12,20,23-24H,6-7H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H17NO8S2/c1-29-7-6-12(19(25)26)20-30(27,28)13-8-11-14(18(24)17(13)23)16(22)10-5-3-2-4-9(10)15(11)21/h2-5,8,12,20,23-24H,6-7H2,1H3,(H,25,26)/t12-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,17,18,5,6,7,8,19,12,9,13,14,11,10,15,20,21,22,27,26,23,28,24,25,29,30/E:(25,26)(27,28)/F:16,1,2,3,4,17,18,5,6,7,8,19,12,9,13,14,11,10,15,20,21,22,27,26,28,23,24,25,29,30/E:(27,28)/CRV:30.6/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;;;;s17;s15s17;s19;d13;d14;d15;;;s10;s11;s15;s16s18;s12s20d24d25;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s20;s26;s27;s28;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;7.9487,3.0067,0;6.9513,7.0073,0;6.9494,4.0073,0;6.95,5.0073,0;6.9487,3.0073,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;8.4493,3.8724,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;8.4482,2.1403,0;6.9506,6.0073,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;7.4513,7.007,0;6.4513,7.0076,0;6.9516,7.5073,0;6.4494,4.0076,0;7.4494,4.007,0;7.45,5.007,0;6.45,5.0076,0;6.4487,3.0076,0;7.3809,1.757,0;4.7739,-1.7517,0;6.0808,-1.0006,0;8.9482,2.14,0;

Duplicates CHEMBL5186706_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186706_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186706_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186706_s0.sdf

Formula	C₁₉H₁₇NO₈S₂
MW	451.47
InChIKey	XONKGDIAVYIUIF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	2.8295
PSA	191.75
MR	108.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.83591
PM7_Total_Energy_ev	-5464.95365
PM7_Electronic_Energy_ev	-43976.57356
PM7_Dipole_Debye	9.62095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-2.355
PM7_COSMO_Area_square_ang	397.13
PM7_COSMO_Volue_cubic_ang	472.49
PM7_Electron_Affinity_ev	2.355
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	6.184
PM7_Global_Hardness_ev	3.092
PM7_Global_Softness_ev	0.32341526520051744
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-0.773
PM7_Electrophilicity_ev	4.79783457309185
OPENEYE_Name	(2~{S})-2-[(3,4-dihydroxy-9,10-dioxo-2-anthryl)sulfonylamino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O
InChI	1/C19H17NO8S2/c1-29-7-6-12(19(25)26)20-30(27,28)13-8-11-14(18(24)17(13)23)16(22)10-5-3-2-4-9(10)15(11)21/h2-5,8,12,20,23-24H,6-7H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H17NO8S2/c1-29-7-6-12(19(25)26)20-30(27,28)13-8-11-14(18(24)17(13)23)16(22)10-5-3-2-4-9(10)15(11)21/h2-5,8,12,20,23-24H,6-7H2,1H3,(H,25,26)/t12-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,17,18,5,6,7,8,19,12,9,13,14,11,10,15,20,21,22,27,26,23,28,24,25,29,30/E:(25,26)(27,28)/F:16,1,2,3,4,17,18,5,6,7,8,19,12,9,13,14,11,10,15,20,21,22,27,26,28,23,24,25,29,30/E:(27,28)/CRV:30.6/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;;;;s17;s15s17;s19;d13;d14;d15;;;s10;s11;s15;s16s18;s12s20d24d25;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s20;s26;s27;s28;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;7.9487,3.0067,0;6.9513,7.0073,0;6.9494,4.0073,0;6.95,5.0073,0;6.9487,3.0073,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;8.4493,3.8724,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;8.4482,2.1403,0;6.9506,6.0073,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;7.4513,7.007,0;6.4513,7.0076,0;6.9516,7.5073,0;6.4494,4.0076,0;7.4494,4.007,0;7.45,5.007,0;6.45,5.0076,0;6.4487,3.0076,0;7.3809,1.757,0;4.7739,-1.7517,0;6.0808,-1.0006,0;8.9482,2.14,0;
Duplicates	CHEMBL5186706_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186706_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186706_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186706_s0.sdf