CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190609_t1 (2532852)

Formula C₁₈H₁₆N₃O₇S₂

MW 450.46

InChIKey WVTLJZSEUIFTKG-JVHZULKLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 4.8308

PSA 198.77

MR 111.927

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.89872

PM7_Total_Energy_ev -5405.51283

PM7_Electronic_Energy_ev -46635.65777

PM7_Dipole_Debye 11.01771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.134

PM7_LUMO_Energy_ev 1.151

PM7_COSMO_Area_square_ang 350.87

PM7_COSMO_Volue_cubic_ang 485.95

PM7_Electron_Affinity_ev -1.151

PM7_Ionization_Energy_ev 6.134

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -2.4915

PM7_Electronigativity_ev 2.4915

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 0.8521032601235415

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

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)/p-1/fC18H16N3O7S2/h20H/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:21.5,30.6/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOOOO-SSHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3d4;s6;s6;s4d9;d8;d2;s11;;;s7s15;s8;s14s17;s9s11;s14;s10;d21;d13;d14;d21;;;s13;s5s12;s12s20d26d27;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/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;

Duplicates CHEMBL5190609_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t1.sdf

Formula	C₁₈H₁₆N₃O₇S₂
MW	450.46
InChIKey	WVTLJZSEUIFTKG-JVHZULKLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	4.8308
PSA	198.77
MR	111.927
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.89872
PM7_Total_Energy_ev	-5405.51283
PM7_Electronic_Energy_ev	-46635.65777
PM7_Dipole_Debye	11.01771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.134
PM7_LUMO_Energy_ev	1.151
PM7_COSMO_Area_square_ang	350.87
PM7_COSMO_Volue_cubic_ang	485.95
PM7_Electron_Affinity_ev	-1.151
PM7_Ionization_Energy_ev	6.134
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-2.4915
PM7_Electronigativity_ev	2.4915
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	0.8521032601235415
OPENEYE_Name	5-ethyl-7-nitro-3-[3-oxo-3-(2-thienylsulfonylamino)propyl]-1~{H}-indole-2-carboxylate
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)/p-1/fC18H16N3O7S2/h20H/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:21.5,30.6/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOOOO-SSHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s3d4;s6;s6;s4d9;d8;d2;s11;;;s7s15;s8;s14s17;s9s11;s14;s10;d21;d13;d14;d21;;;s13;s5s12;s12s20d26d27;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/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;
Duplicates	CHEMBL5190609_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190609_t1.sdf