CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190609_t0 (2532851)

Formula C₁₈H₁₇N₃O₇S₂

MW 451.47

InChIKey WVTLJZSEUIFTKG-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP 4.7222

PSA 202.61

MR 110.346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.13605

PM7_Total_Energy_ev -5416.52099

PM7_Electronic_Energy_ev -46945.25583

PM7_Dipole_Debye 4.70995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -1.942

PM7_COSMO_Area_square_ang 352.62

PM7_COSMO_Volue_cubic_ang 485.59

PM7_Electron_Affinity_ev 1.942

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -5.731

PM7_Electronigativity_ev 5.731

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 4.334172736869887

OPENEYE_Name 5-ethyl-7-nitro-3-[3-oxo-3-(2-thienylsulfonylamino)propyl]-1~{H}-indole-2-carboxylic acid

SMILES c1cc(sc1)S(=O)(=O)NC(=O)CCc2c3cc(cc(c3[nH]c2C(=O)O)[N+](=O)[O-])CC

Canonical_SMILES CCc1cc2c(CCC(=O)NS(=O)(=O)c3cccs3)c([nH]c2c(c1)[N](=O)O)C(=O)O

InChI 1/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)/f/h20,23H

InChI_3D 1S/C18H18N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)(H,25,26)

AuxInfo 1/1/N:15,16,1,2,17,18,5,3,4,7,8,6,10,14,12,9,11,13,19,20,21,24,23,28,22,25,26,27,29,30/E:(23,24)(25,26)(27,28)/F:15,16,1,2,17,18,5,3,4,7,8,6,10,14,12,9,11,13,19,20,21,24,28,23,22,25,26,27,29,30/E:(25,26)(27,28)/CRV:21.5,30.6/rA:47nCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3d4;s6;s6;s4d9;d8;d2;s11;;;s7s15;s8;s14s17;s9s11;s14;s10;s21;d13;d14;d21;;;s13;s5s12;s12s20d26d27;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s28;/rC:6.1704,-6.5878,0;6.169,-5.5863,0;.868,-.4978,0;0,1.0058,0;5.219,-6.8956,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;5.2168,-5.2758,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5989,-3.3737,0;.868,2.5138,0;.002,3.0138,0;4.7859,-.3636,0;2.9515,-3.9088,0;1.734,3.0138,0;3.9567,-4.6337,0;5.8589,-4.0158,0;4.7857,1.3684,0;4.6271,-6.0891,0;4.9078,-4.3247,0;6.5749,-6.8817,0;6.5735,-5.2924,0;.8677,-.9978,0;-.4337,1.2545,0;5.0653,-7.3714,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.9334,-3.0021,0;5.2857,1.3684,0;

Duplicates CHEMBL5190609_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t0.sdf

Formula	C₁₈H₁₇N₃O₇S₂
MW	451.47
InChIKey	WVTLJZSEUIFTKG-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	4.7222
PSA	202.61
MR	110.346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.13605
PM7_Total_Energy_ev	-5416.52099
PM7_Electronic_Energy_ev	-46945.25583
PM7_Dipole_Debye	4.70995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-1.942
PM7_COSMO_Area_square_ang	352.62
PM7_COSMO_Volue_cubic_ang	485.59
PM7_Electron_Affinity_ev	1.942
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-5.731
PM7_Electronigativity_ev	5.731
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	4.334172736869887
OPENEYE_Name	5-ethyl-7-nitro-3-[3-oxo-3-(2-thienylsulfonylamino)propyl]-1~{H}-indole-2-carboxylic acid
SMILES	c1cc(sc1)S(=O)(=O)NC(=O)CCc2c3cc(cc(c3[nH]c2C(=O)O)[N+](=O)[O-])CC
Canonical_SMILES	CCc1cc2c(CCC(=O)NS(=O)(=O)c3cccs3)c([nH]c2c(c1)[N](=O)O)C(=O)O
InChI	1/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)/f/h20,23H
InChI_3D	1S/C18H18N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)(H,25,26)
AuxInfo	1/1/N:15,16,1,2,17,18,5,3,4,7,8,6,10,14,12,9,11,13,19,20,21,24,23,28,22,25,26,27,29,30/E:(23,24)(25,26)(27,28)/F:15,16,1,2,17,18,5,3,4,7,8,6,10,14,12,9,11,13,19,20,21,24,28,23,22,25,26,27,29,30/E:(25,26)(27,28)/CRV:21.5,30.6/rA:47nCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3d4;s6;s6;s4d9;d8;d2;s11;;;s7s15;s8;s14s17;s9s11;s14;s10;s21;d13;d14;d21;;;s13;s5s12;s12s20d26d27;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s28;/rC:6.1704,-6.5878,0;6.169,-5.5863,0;.868,-.4978,0;0,1.0058,0;5.219,-6.8956,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;5.2168,-5.2758,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5989,-3.3737,0;.868,2.5138,0;.002,3.0138,0;4.7859,-.3636,0;2.9515,-3.9088,0;1.734,3.0138,0;3.9567,-4.6337,0;5.8589,-4.0158,0;4.7857,1.3684,0;4.6271,-6.0891,0;4.9078,-4.3247,0;6.5749,-6.8817,0;6.5735,-5.2924,0;.8677,-.9978,0;-.4337,1.2545,0;5.0653,-7.3714,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.9334,-3.0021,0;5.2857,1.3684,0;
Duplicates	CHEMBL5190609_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t0.sdf