CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188496 (2530484)

Formula C₂₀H₁₇N₃O₁₀S

MW 491.43

InChIKey ZODQXYMGQOTJON-QUPIKXJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.21

logP 0.722

PSA 224.65

MR 111.501

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.22692

PM7_Total_Energy_ev -6374.57695

PM7_Electronic_Energy_ev -57513.31809

PM7_Dipole_Debye 5.51734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -2.188

PM7_COSMO_Area_square_ang 376.84

PM7_COSMO_Volue_cubic_ang 502.48

PM7_Electron_Affinity_ev 2.188

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -6.009

PM7_Electronigativity_ev 6.009

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 4.724951714210939

OPENEYE_Name 2-[[2-[[2-[(3,4-dihydroxy-9,10-dioxo-2-anthryl)sulfonylamino]acetyl]amino]acetyl]amino]acetic acid

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

Canonical_SMILES O=C(CNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O)NCC(=O)NCC(=O)O

InChI 1/C20H17N3O10S/c24-13(22-8-15(26)27)6-21-14(25)7-23-34(32,33)12-5-11-16(20(31)19(12)30)18(29)10-4-2-1-3-9(10)17(11)28/h1-5,23,30-31H,6-8H2,(H,21,25)(H,22,24)(H,26,27)/f/h21-22,26H

InChI_3D 1S/C20H17N3O10S/c24-13(22-8-15(26)27)6-21-14(25)7-23-34(32,33)12-5-11-16(20(31)19(12)30)18(29)10-4-2-1-3-9(10)17(11)28/h1-5,23,30-31H,6-8H2,(H,21,25)(H,22,24)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,19,18,20,6,7,8,12,16,15,17,9,13,14,11,10,21,22,23,27,26,28,33,24,25,32,31,29,30,34/E:(26,27)(32,33)/F:1,2,3,4,5,19,18,20,6,7,8,12,16,15,17,9,13,14,11,10,21,22,23,27,26,33,28,24,25,32,31,29,30,34/E:(32,33)/CRV:34.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;;;;s15;s16;s17;s15s19;s16s20;s18;d13;d14;d15;d16;d17;;;s10;s11;s17;s12s23d29d30;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s22;s23;s31;s32;s33;/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;8.6795,1.0062,0;11.2773,.5045,0;13.875,.0029,0;7.8138,1.5067,0;10.4116,1.0051,0;13.0093,.5034,0;9.5458,1.5056,0;12.1436,1.004,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;8.6789,.0062,0;11.2766,-.4955,0;13.8744,-.9971,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;14.7414,.5023,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;7.5635,1.0739,0;8.0641,1.9396,0;10.1613,.5722,0;10.6618,1.4379,0;12.759,.0706,0;13.2596,.9363,0;9.5462,2.0056,0;12.1439,1.504,0;6.9484,2.5073,0;4.7739,-1.7517,0;6.0808,-1.0006,0;15.1742,.252,0;

Duplicates CHEMBL5188496

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188496.sdf

Formula	C₂₀H₁₇N₃O₁₀S
MW	491.43
InChIKey	ZODQXYMGQOTJON-QUPIKXJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.21
logP	0.722
PSA	224.65
MR	111.501
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.22692
PM7_Total_Energy_ev	-6374.57695
PM7_Electronic_Energy_ev	-57513.31809
PM7_Dipole_Debye	5.51734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-2.188
PM7_COSMO_Area_square_ang	376.84
PM7_COSMO_Volue_cubic_ang	502.48
PM7_Electron_Affinity_ev	2.188
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-6.009
PM7_Electronigativity_ev	6.009
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	4.724951714210939
OPENEYE_Name	2-[[2-[[2-[(3,4-dihydroxy-9,10-dioxo-2-anthryl)sulfonylamino]acetyl]amino]acetyl]amino]acetic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCC(=O)NCC(=O)NCC(=O)O
Canonical_SMILES	O=C(CNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O)NCC(=O)NCC(=O)O
InChI	1/C20H17N3O10S/c24-13(22-8-15(26)27)6-21-14(25)7-23-34(32,33)12-5-11-16(20(31)19(12)30)18(29)10-4-2-1-3-9(10)17(11)28/h1-5,23,30-31H,6-8H2,(H,21,25)(H,22,24)(H,26,27)/f/h21-22,26H
InChI_3D	1S/C20H17N3O10S/c24-13(22-8-15(26)27)6-21-14(25)7-23-34(32,33)12-5-11-16(20(31)19(12)30)18(29)10-4-2-1-3-9(10)17(11)28/h1-5,23,30-31H,6-8H2,(H,21,25)(H,22,24)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,19,18,20,6,7,8,12,16,15,17,9,13,14,11,10,21,22,23,27,26,28,33,24,25,32,31,29,30,34/E:(26,27)(32,33)/F:1,2,3,4,5,19,18,20,6,7,8,12,16,15,17,9,13,14,11,10,21,22,23,27,26,33,28,24,25,32,31,29,30,34/E:(32,33)/CRV:34.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;d9;s10;s5d11;s6s8;s7s9;;;;s15;s16;s17;s15s19;s16s20;s18;d13;d14;d15;d16;d17;;;s10;s11;s17;s12s23d29d30;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s22;s23;s31;s32;s33;/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;8.6795,1.0062,0;11.2773,.5045,0;13.875,.0029,0;7.8138,1.5067,0;10.4116,1.0051,0;13.0093,.5034,0;9.5458,1.5056,0;12.1436,1.004,0;6.9481,2.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;8.6789,.0062,0;11.2766,-.4955,0;13.8744,-.9971,0;5.5823,2.3742,0;6.5812,.6415,0;4.3412,-1.5013,0;6.0813,-.5006,0;14.7414,.5023,0;6.0817,1.5078,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;7.5635,1.0739,0;8.0641,1.9396,0;10.1613,.5722,0;10.6618,1.4379,0;12.759,.0706,0;13.2596,.9363,0;9.5462,2.0056,0;12.1439,1.504,0;6.9484,2.5073,0;4.7739,-1.7517,0;6.0808,-1.0006,0;15.1742,.252,0;
Duplicates	CHEMBL5188496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188496.sdf