CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199585_t1 (2542563)

Formula C₁₇H₁₈N₃O₇S

MW 408.41

InChIKey ZDQJEEGIHNBRKH-FHZUXFOKNA-M

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 28

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 0.02

logP 3.8726

PSA 170.53

MR 102.706

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.09323

PM7_Total_Energy_ev -5132.90856

PM7_Electronic_Energy_ev -42065.03934

PM7_Dipole_Debye 11.48424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.25

PM7_LUMO_Energy_ev 1.005

PM7_COSMO_Area_square_ang 352.04

PM7_COSMO_Volue_cubic_ang 446.67

PM7_Electron_Affinity_ev -1.005

PM7_Ionization_Energy_ev 6.25

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -2.6225

PM7_Electronigativity_ev 2.6225

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 0.9479677808407995

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

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)/p-1/fC17H18N3O7S/h19H/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:20.5,28.6/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOOOO-SHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s11;s11s12;;s4s14;s5;s10s16;s6s8;s10;s7;d20;d9;d10;d20;;;s9;s13s19d25d26;s1;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/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;

Duplicates CHEMBL5199585_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t1.sdf

Formula	C₁₇H₁₈N₃O₇S
MW	408.41
InChIKey	ZDQJEEGIHNBRKH-FHZUXFOKNA-M
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	28
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	0.02
logP	3.8726
PSA	170.53
MR	102.706
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.09323
PM7_Total_Energy_ev	-5132.90856
PM7_Electronic_Energy_ev	-42065.03934
PM7_Dipole_Debye	11.48424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.25
PM7_LUMO_Energy_ev	1.005
PM7_COSMO_Area_square_ang	352.04
PM7_COSMO_Volue_cubic_ang	446.67
PM7_Electron_Affinity_ev	-1.005
PM7_Ionization_Energy_ev	6.25
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-2.6225
PM7_Electronigativity_ev	2.6225
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	0.9479677808407995
OPENEYE_Name	3-[3-(cyclopropylsulfonylamino)-3-oxo-propyl]-5-ethyl-7-nitro-1~{H}-indole-2-carboxylate
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)/p-1/fC17H18N3O7S/h19H/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:20.5,28.6/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOOOO-SHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s11;s11s12;;s4s14;s5;s10s16;s6s8;s10;s7;d20;d9;d10;d20;;;s9;s13s19d25d26;s1;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/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;
Duplicates	CHEMBL5199585_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t1.sdf