CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188932 (2530943)

Formula C₁₉H₁₇NO₈S

MW 419.41

InChIKey QKSBODUPEIWERR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

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 1.05

logP 2.8781

PSA 166.45

MR 100.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.90055

PM7_Total_Energy_ev -5288.49953

PM7_Electronic_Energy_ev -40030.18284

PM7_Dipole_Debye 9.94718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev -2.37

PM7_COSMO_Area_square_ang 389.51

PM7_COSMO_Volue_cubic_ang 442.57

PM7_Electron_Affinity_ev 2.37

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -6.162

PM7_Electronigativity_ev 6.162

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 5.006625

OPENEYE_Name 5-[(3,4-dihydroxy-9,10-dioxo-2-anthryl)sulfonylamino]pentanoic acid

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

Canonical_SMILES OC(=O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O

InChI 1/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)

AuxInfo 1/1/N:1,2,17,18,3,4,16,19,5,6,7,8,12,15,9,13,14,11,10,20,23,28,21,22,27,26,24,25,29/E:(21,22)(27,28)/F:1,2,17,18,3,4,16,19,5,6,7,8,12,15,9,13,14,11,10,20,28,23,21,22,27,26,24,25,29/E:(27,28)/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;;s15;s16;s17;s18;s19;d13;d14;d15;;;s10;s11;s15;s12s20d24d25;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;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;11.2766,-.4955,0;10.4109,.0051,0;9.5452,.5056,0;8.6795,1.0062,0;7.8138,1.5067,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;11.276,-1.4955,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;12.143,.004,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;10.1606,-.4278,0;10.6612,.4379,0;9.2949,.0728,0;9.7955,.9385,0;8.4292,.5733,0;8.9298,1.439,0;7.5635,1.0739,0;8.0641,1.9396,0;6.9484,2.5073,0;4.7739,-1.7517,0;6.0808,-1.0006,0;12.5758,-.2463,0;

Duplicates CHEMBL5188932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188932.sdf

Formula	C₁₉H₁₇NO₈S
MW	419.41
InChIKey	QKSBODUPEIWERR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
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	1.05
logP	2.8781
PSA	166.45
MR	100.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.90055
PM7_Total_Energy_ev	-5288.49953
PM7_Electronic_Energy_ev	-40030.18284
PM7_Dipole_Debye	9.94718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	-2.37
PM7_COSMO_Area_square_ang	389.51
PM7_COSMO_Volue_cubic_ang	442.57
PM7_Electron_Affinity_ev	2.37
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-6.162
PM7_Electronigativity_ev	6.162
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	5.006625
OPENEYE_Name	5-[(3,4-dihydroxy-9,10-dioxo-2-anthryl)sulfonylamino]pentanoic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O
InChI	1/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)
AuxInfo	1/1/N:1,2,17,18,3,4,16,19,5,6,7,8,12,15,9,13,14,11,10,20,23,28,21,22,27,26,24,25,29/E:(21,22)(27,28)/F:1,2,17,18,3,4,16,19,5,6,7,8,12,15,9,13,14,11,10,20,28,23,21,22,27,26,24,25,29/E:(27,28)/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;;s15;s16;s17;s18;s19;d13;d14;d15;;;s10;s11;s15;s12s20d24d25;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;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;11.2766,-.4955,0;10.4109,.0051,0;9.5452,.5056,0;8.6795,1.0062,0;7.8138,1.5067,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;11.276,-1.4955,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;12.143,.004,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;10.1606,-.4278,0;10.6612,.4379,0;9.2949,.0728,0;9.7955,.9385,0;8.4292,.5733,0;8.9298,1.439,0;7.5635,1.0739,0;8.0641,1.9396,0;6.9484,2.5073,0;4.7739,-1.7517,0;6.0808,-1.0006,0;12.5758,-.2463,0;
Duplicates	CHEMBL5188932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188932.sdf