CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188002 (2529942)

Formula C₁₆H₁₁NO₇S

MW 361.33

InChIKey YKNJQQVUXNATBD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP 2.0022

PSA 146.22

MR 84.2465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.79122

PM7_Total_Energy_ev -4543.16373

PM7_Electronic_Energy_ev -31852.20966

PM7_Dipole_Debye 7.4061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -2.173

PM7_COSMO_Area_square_ang 323.86

PM7_COSMO_Volue_cubic_ang 370.79

PM7_Electron_Affinity_ev 2.173

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -6.3

PM7_Electronigativity_ev 6.3

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 4.808577659316695

OPENEYE_Name 2-[(3-hydroxy-9,10-dioxo-2-anthryl)sulfonylamino]acetic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O

InChI 1/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,23,20,24,18,19,21,22,25/E:(19,20)(23,24)/F:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,23,24,20,18,19,21,22,25/E:(23,24)/CRV:25.6/rA:36nCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7s9;s8s10;;s15;s16;d13;d14;d15;;;s11;s15;s12s17d21d22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s23;s24;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;8.6795,1.0062,0;7.8138,1.5067,0;6.9481,2.0073,0;2.6028,-1.4989,0;2.5985,2.5123,0;8.6789,.0062,0;5.5823,2.3742,0;6.5812,.6415,0;6.0813,-.5006,0;9.5458,1.5056,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;7.5635,1.0739,0;8.0641,1.9396,0;6.9484,2.5073,0;6.0808,-1.0006,0;9.9787,1.2554,0;

Duplicates CHEMBL5188002

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188002.sdf

Formula	C₁₆H₁₁NO₇S
MW	361.33
InChIKey	YKNJQQVUXNATBD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	2.0022
PSA	146.22
MR	84.2465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.79122
PM7_Total_Energy_ev	-4543.16373
PM7_Electronic_Energy_ev	-31852.20966
PM7_Dipole_Debye	7.4061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-2.173
PM7_COSMO_Area_square_ang	323.86
PM7_COSMO_Volue_cubic_ang	370.79
PM7_Electron_Affinity_ev	2.173
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-6.3
PM7_Electronigativity_ev	6.3
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	4.808577659316695
OPENEYE_Name	2-[(3-hydroxy-9,10-dioxo-2-anthryl)sulfonylamino]acetic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
InChI	1/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,23,20,24,18,19,21,22,25/E:(19,20)(23,24)/F:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,23,24,20,18,19,21,22,25/E:(23,24)/CRV:25.6/rA:36nCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7s9;s8s10;;s15;s16;d13;d14;d15;;;s11;s15;s12s17d21d22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s23;s24;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;8.6795,1.0062,0;7.8138,1.5067,0;6.9481,2.0073,0;2.6028,-1.4989,0;2.5985,2.5123,0;8.6789,.0062,0;5.5823,2.3742,0;6.5812,.6415,0;6.0813,-.5006,0;9.5458,1.5056,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;7.5635,1.0739,0;8.0641,1.9396,0;6.9484,2.5073,0;6.0808,-1.0006,0;9.9787,1.2554,0;
Duplicates	CHEMBL5188002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188002.sdf