CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199585_t0 (2542562)

Formula C₁₇H₁₉N₃O₇S

MW 409.41

InChIKey ZDQJEEGIHNBRKH-YGZLFCMANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

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 -2.3

logP 3.764

PSA 174.37

MR 101.125

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.109

PM7_Total_Energy_ev -5144.12269

PM7_Electronic_Energy_ev -42255.76032

PM7_Dipole_Debye 4.2474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -1.946

PM7_COSMO_Area_square_ang 354.85

PM7_COSMO_Volue_cubic_ang 456.32

PM7_Electron_Affinity_ev 1.946

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -5.7345

PM7_Electronigativity_ev 5.7345

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 4.340040946284809

OPENEYE_Name 3-[3-(cyclopropylsulfonylamino)-3-oxo-propyl]-5-ethyl-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)C3CC3

Canonical_SMILES CCc1cc2c(CCC(=O)NS(=O)(=O)C3CC3)c([nH]c2c(c1)[N](=O)O)C(=O)O

InChI 1/C17H19N3O7S/c1-2-9-7-12-11(5-6-14(21)19-28(26,27)10-3-4-10)16(17(22)23)18-15(12)13(8-9)20(24)25/h7-8,10,18H,2-6H2,1H3,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C17H20N3O7S/c1-2-9-7-12-11(5-6-14(21)19-28(26,27)10-3-4-10)16(17(22)23)18-15(12)13(8-9)20(24)25/h7-8,10,18H,2-6H2,1H3,(H,19,21)(H,22,23)(H,24,25)

AuxInfo 1/1/N:14,15,11,12,16,17,1,2,4,13,5,3,7,10,6,8,9,18,19,20,23,22,27,21,24,25,26,28/E:(3,4)(22,23)(24,25)(26,27)/F:14,15,11,12,16,17,1,2,4,13,5,3,7,10,6,8,9,18,19,20,23,27,22,21,24,25,26,28/E:(3,4)(24,25)(26,27)/CRV:20.5,28.6/rA:47nCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s11;s11s12;;s4s14;s5;s10s16;s6s8;s10;s7;s20;d9;d10;d20;;;s9;s13s19d25d26;s1;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s27;/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;4.5642,-6.4601,0;5.4121,-6.9903,0;5.4485,-5.9891,0;-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;4.9078,-4.3247,0;.8677,-.9978,0;-.4337,1.2545,0;4.2296,-6.8316,0;4.2563,-6.0662,0;5.901,-7.0949,0;5.2244,-7.4538,0;5.9437,-5.9199,0;-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 CHEMBL5199585_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.sdf

Formula	C₁₇H₁₉N₃O₇S
MW	409.41
InChIKey	ZDQJEEGIHNBRKH-YGZLFCMANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
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	-2.3
logP	3.764
PSA	174.37
MR	101.125
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.109
PM7_Total_Energy_ev	-5144.12269
PM7_Electronic_Energy_ev	-42255.76032
PM7_Dipole_Debye	4.2474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-1.946
PM7_COSMO_Area_square_ang	354.85
PM7_COSMO_Volue_cubic_ang	456.32
PM7_Electron_Affinity_ev	1.946
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-5.7345
PM7_Electronigativity_ev	5.7345
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	4.340040946284809
OPENEYE_Name	3-[3-(cyclopropylsulfonylamino)-3-oxo-propyl]-5-ethyl-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)C3CC3
Canonical_SMILES	CCc1cc2c(CCC(=O)NS(=O)(=O)C3CC3)c([nH]c2c(c1)[N](=O)O)C(=O)O
InChI	1/C17H19N3O7S/c1-2-9-7-12-11(5-6-14(21)19-28(26,27)10-3-4-10)16(17(22)23)18-15(12)13(8-9)20(24)25/h7-8,10,18H,2-6H2,1H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C17H20N3O7S/c1-2-9-7-12-11(5-6-14(21)19-28(26,27)10-3-4-10)16(17(22)23)18-15(12)13(8-9)20(24)25/h7-8,10,18H,2-6H2,1H3,(H,19,21)(H,22,23)(H,24,25)
AuxInfo	1/1/N:14,15,11,12,16,17,1,2,4,13,5,3,7,10,6,8,9,18,19,20,23,22,27,21,24,25,26,28/E:(3,4)(22,23)(24,25)(26,27)/F:14,15,11,12,16,17,1,2,4,13,5,3,7,10,6,8,9,18,19,20,23,27,22,21,24,25,26,28/E:(3,4)(24,25)(26,27)/CRV:20.5,28.6/rA:47nCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s11;s11s12;;s4s14;s5;s10s16;s6s8;s10;s7;s20;d9;d10;d20;;;s9;s13s19d25d26;s1;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s27;/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;4.5642,-6.4601,0;5.4121,-6.9903,0;5.4485,-5.9891,0;-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;4.9078,-4.3247,0;.8677,-.9978,0;-.4337,1.2545,0;4.2296,-6.8316,0;4.2563,-6.0662,0;5.901,-7.0949,0;5.2244,-7.4538,0;5.9437,-5.9199,0;-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	CHEMBL5199585_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.sdf