CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191275_t0 (2533573)

Formula C₁₅H₁₇N₃O₇S

MW 383.38

InChIKey ZJQGOTUOMGCKAT-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

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 -2.86

logP 3.2314

PSA 174.37

MR 93.6252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.20048

PM7_Total_Energy_ev -4872.38502

PM7_Electronic_Energy_ev -37829.027

PM7_Dipole_Debye 4.94421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -2.048

PM7_COSMO_Area_square_ang 336.85

PM7_COSMO_Volue_cubic_ang 417.61

PM7_Electron_Affinity_ev 2.048

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.8355

PM7_Electronigativity_ev 5.8355

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 4.495453498349835

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

SMILES c1c2c(c([nH]c2c(cc1CC)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)C

Canonical_SMILES CCc1cc([N](=O)O)c2c(c1)c(CCC(=O)NS(=O)(=O)C)c([nH]2)C(=O)O

InChI 1/C15H17N3O7S/c1-3-8-6-10-9(4-5-12(19)17-26(2,24)25)14(15(20)21)16-13(10)11(7-8)18(22)23/h6-7,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/f/h17,20H

InChI_3D 1S/C15H18N3O7S/c1-3-8-6-10-9(4-5-12(19)17-26(2,24)25)14(15(20)21)16-13(10)11(7-8)18(22)23/h6-7,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

AuxInfo 1/1/N:11,12,13,14,15,1,2,4,5,3,7,10,6,8,9,16,17,18,21,20,25,19,22,23,24,26/E:(20,21)(22,23)(24,25)/F:11,12,13,14,15,1,2,4,5,3,7,10,6,8,9,16,17,18,21,25,20,19,22,23,24,26/E:(22,23)(24,25)/CRV:18.5,26.6/rA:43nCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;;s4s11;s5;s10s14;s6s8;s10;s7;s18;d9;d10;d18;;;s9;s12s17d23d24;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s25;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;5.2168,-5.2758,0;-.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;4.9078,-4.3247,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;5.6923,-5.1213,0;4.7413,-5.4303,0;5.3713,-5.7514,0;-.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 CHEMBL5191275_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191275_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191275_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191275_t0.sdf

Formula	C₁₅H₁₇N₃O₇S
MW	383.38
InChIKey	ZJQGOTUOMGCKAT-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
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	-2.86
logP	3.2314
PSA	174.37
MR	93.6252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.20048
PM7_Total_Energy_ev	-4872.38502
PM7_Electronic_Energy_ev	-37829.027
PM7_Dipole_Debye	4.94421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-2.048
PM7_COSMO_Area_square_ang	336.85
PM7_COSMO_Volue_cubic_ang	417.61
PM7_Electron_Affinity_ev	2.048
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.8355
PM7_Electronigativity_ev	5.8355
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	4.495453498349835
OPENEYE_Name	5-ethyl-3-[3-(methanesulfonamido)-3-oxo-propyl]-7-nitro-1~{H}-indole-2-carboxylic acid
SMILES	c1c2c(c([nH]c2c(cc1CC)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)C
Canonical_SMILES	CCc1cc([N](=O)O)c2c(c1)c(CCC(=O)NS(=O)(=O)C)c([nH]2)C(=O)O
InChI	1/C15H17N3O7S/c1-3-8-6-10-9(4-5-12(19)17-26(2,24)25)14(15(20)21)16-13(10)11(7-8)18(22)23/h6-7,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/f/h17,20H
InChI_3D	1S/C15H18N3O7S/c1-3-8-6-10-9(4-5-12(19)17-26(2,24)25)14(15(20)21)16-13(10)11(7-8)18(22)23/h6-7,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
AuxInfo	1/1/N:11,12,13,14,15,1,2,4,5,3,7,10,6,8,9,16,17,18,21,20,25,19,22,23,24,26/E:(20,21)(22,23)(24,25)/F:11,12,13,14,15,1,2,4,5,3,7,10,6,8,9,16,17,18,21,25,20,19,22,23,24,26/E:(22,23)(24,25)/CRV:18.5,26.6/rA:43nCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;;s4s11;s5;s10s14;s6s8;s10;s7;s18;d9;d10;d18;;;s9;s12s17d23d24;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s25;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;5.2168,-5.2758,0;-.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;4.9078,-4.3247,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;5.6923,-5.1213,0;4.7413,-5.4303,0;5.3713,-5.7514,0;-.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	CHEMBL5191275_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191275_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191275_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191275_t0.sdf