CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189388_t1 (2531456)

Formula C₂₁H₂₀N₃O₈S

MW 474.46

InChIKey YJNRPZKGHKPZEH-AUDRDQPVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.95

logP 4.7779

PSA 179.76

MR 120.542

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.91293

PM7_Total_Energy_ev -5947.05051

PM7_Electronic_Energy_ev -50694.37236

PM7_Dipole_Debye 5.79003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.268

PM7_LUMO_Energy_ev 0.996

PM7_COSMO_Area_square_ang 429.05

PM7_COSMO_Volue_cubic_ang 513.86

PM7_Electron_Affinity_ev -0.996

PM7_Ionization_Energy_ev 6.268

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -2.636

PM7_Electronigativity_ev 2.636

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 0.9565660792951541

OPENEYE_Name 5-ethyl-3-[3-[(4-methoxyphenyl)sulfonylamino]-3-oxo-propyl]-7-nitro-1~{H}-indole-2-carboxylate

SMILES c1cc(ccc1OC)S(=O)(=O)NC(=O)CCc2c3cc(cc(c3[nH]c2C(=O)[O-])N(=O)=O)CC

Canonical_SMILES CCc1cc2c(CCC(=O)NS(=O)(=O)c3ccc(cc3)OC)c([nH]c2c(c1)N(=O)=O)C(=O)O

InChI 1/C21H21N3O8S/c1-3-12-10-16-15(20(21(26)27)22-19(16)17(11-12)24(28)29)8-9-18(25)23-33(30,31)14-6-4-13(32-2)5-7-14/h4-7,10-11,22H,3,8-9H2,1-2H3,(H,23,25)(H,26,27)/p-1/fC21H20N3O8S/h23H/q-1

InChI_3D 1S/C21H21N3O8S/c1-3-12-10-16-15(20(21(26)27)22-19(16)17(11-12)24(28)29)8-9-18(25)23-33(30,31)14-6-4-13(32-2)5-7-14/h4-7,10-11,22H,3,8-9H2,1-2H3,(H,23,25)(H,26,27)

AuxInfo 1/1/N:17,18,19,1,2,3,4,20,21,5,6,8,12,13,9,7,11,16,10,14,15,22,23,24,27,26,31,25,28,29,30,32,33/E:(4,5)(6,7)(26,27)(28,29)(30,31)/F:m/E:m/CRV:24.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOO-OSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5d6;s7;s7;s6d10;s1d2;s3d4;d9;s14;;;;s8s17;s9;s16s20;s10s14;s16;s11;d24;d15;d16;d24;;;s15;s12s18;s13s23d29d30;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:4.8592,-6.9827,0;6.5093,-6.4467,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;5.8379,-7.1879,0;5.2168,-5.2758,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;7.1251,-8.3469,0;-.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;6.1469,-8.1389,0;4.9078,-4.3247,0;4.5251,-7.3548,0;6.9982,-6.5513,0;4.0592,-5.9242,0;6.5344,-5.1201,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;7.229,-7.8578,0;7.0211,-8.836,0;7.6141,-8.4509,0;-.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 CHEMBL5189388_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189388_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189388_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189388_t1.sdf

Formula	C₂₁H₂₀N₃O₈S
MW	474.46
InChIKey	YJNRPZKGHKPZEH-AUDRDQPVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.95
logP	4.7779
PSA	179.76
MR	120.542
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.91293
PM7_Total_Energy_ev	-5947.05051
PM7_Electronic_Energy_ev	-50694.37236
PM7_Dipole_Debye	5.79003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.268
PM7_LUMO_Energy_ev	0.996
PM7_COSMO_Area_square_ang	429.05
PM7_COSMO_Volue_cubic_ang	513.86
PM7_Electron_Affinity_ev	-0.996
PM7_Ionization_Energy_ev	6.268
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-2.636
PM7_Electronigativity_ev	2.636
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	0.9565660792951541
OPENEYE_Name	5-ethyl-3-[3-[(4-methoxyphenyl)sulfonylamino]-3-oxo-propyl]-7-nitro-1~{H}-indole-2-carboxylate
SMILES	c1cc(ccc1OC)S(=O)(=O)NC(=O)CCc2c3cc(cc(c3[nH]c2C(=O)[O-])N(=O)=O)CC
Canonical_SMILES	CCc1cc2c(CCC(=O)NS(=O)(=O)c3ccc(cc3)OC)c([nH]c2c(c1)N(=O)=O)C(=O)O
InChI	1/C21H21N3O8S/c1-3-12-10-16-15(20(21(26)27)22-19(16)17(11-12)24(28)29)8-9-18(25)23-33(30,31)14-6-4-13(32-2)5-7-14/h4-7,10-11,22H,3,8-9H2,1-2H3,(H,23,25)(H,26,27)/p-1/fC21H20N3O8S/h23H/q-1
InChI_3D	1S/C21H21N3O8S/c1-3-12-10-16-15(20(21(26)27)22-19(16)17(11-12)24(28)29)8-9-18(25)23-33(30,31)14-6-4-13(32-2)5-7-14/h4-7,10-11,22H,3,8-9H2,1-2H3,(H,23,25)(H,26,27)
AuxInfo	1/1/N:17,18,19,1,2,3,4,20,21,5,6,8,12,13,9,7,11,16,10,14,15,22,23,24,27,26,31,25,28,29,30,32,33/E:(4,5)(6,7)(26,27)(28,29)(30,31)/F:m/E:m/CRV:24.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOO-OSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5d6;s7;s7;s6d10;s1d2;s3d4;d9;s14;;;;s8s17;s9;s16s20;s10s14;s16;s11;d24;d15;d16;d24;;;s15;s12s18;s13s23d29d30;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:4.8592,-6.9827,0;6.5093,-6.4467,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;5.8379,-7.1879,0;5.2168,-5.2758,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;7.1251,-8.3469,0;-.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;6.1469,-8.1389,0;4.9078,-4.3247,0;4.5251,-7.3548,0;6.9982,-6.5513,0;4.0592,-5.9242,0;6.5344,-5.1201,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;7.229,-7.8578,0;7.0211,-8.836,0;7.6141,-8.4509,0;-.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	CHEMBL5189388_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189388_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189388_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189388_t1.sdf