CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194254_t0 (2536851)

Formula C₂₂H₁₈ClFN₆O₃S₂

MW 533

InChIKey YUAZZTXYAYGFFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 5.7001

PSA 167.11

MR 138.674

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.29189

PM7_Total_Energy_ev -6028.65308

PM7_Electronic_Energy_ev -55669.96032

PM7_Dipole_Debye 7.25378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -1.874

PM7_COSMO_Area_square_ang 411.16

PM7_COSMO_Volue_cubic_ang 572.77

PM7_Electron_Affinity_ev 1.874

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 6.6

PM7_Global_Hardness_ev 3.3

PM7_Global_Softness_ev 0.30303030303030304

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -0.825

PM7_Electrophilicity_ev 4.056102424242424

OPENEYE_Name 6-chloro-2-[[1-[3-fluoro-4-(1-piperidyl)phenyl]triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one

SMILES c1cc(c(cc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)F)N5CCCCC5

Canonical_SMILES Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc(c(c1)F)N1CCCCC1

InChI 1/C22H18ClFN6O3S2/c23-13-8-16-20(19(9-13)30(32)33)35-22(25-21(16)31)34-12-14-11-29(27-26-14)15-4-5-18(17(24)10-15)28-6-2-1-3-7-28/h4-5,8-11H,1-3,6-7,12H2

InChI_3D 1S/C22H19ClFN6O3S2/c23-13-8-16-20(19(9-13)30(32)33)35-22(25-21(16)31)34-12-14-11-29(27-26-14)15-4-5-18(17(24)10-15)28-6-2-1-3-7-28/h4-5,8-11H,1-3,6-7,12H2,(H,32,33)

AuxInfo 1/0/N:17,18,19,1,2,20,21,3,5,4,6,22,13,14,8,7,11,9,10,12,15,16,35,32,25,23,24,27,26,28,30,29,31,34,33/E:(2,3)(6,7)(32,33)/CRV:30.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOFSSClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;s2;s5;s4d9;s7d10;s3d5;d6;s7;;;s17;s17;s18;s19;s14;s14;d23;s15d16;s6s8s24;s9s20s21;s10;s28;d15;d28;s11;s12s16;s16s22;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:2.25,5.7506,0;1.6561,6.5552,0;.8679,-.4977,0;3.649,6.777,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;2.0607,7.4754,0;.8679,1.5135,0;3.0592,7.591,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;.2729,9.8974,0;1.2663,10.0124,0;-.1296,8.982,0;1.8633,9.2036,0;.4674,8.1733,0;4.3391,2.5082,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;1.4669,8.28,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;3.4617,8.5064,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;2.0487,5.2929,0;1.1592,6.5,0;.8677,-.9977,0;4.1461,6.8301,0;-.4337,1.2543,0;3.0552,3.9412,0;-.213,10.0152,0;.3035,10.3965,0;1.1239,10.4917,0;1.7138,10.2354,0;-.4745,8.62,0;-.5457,9.2593,0;2.2072,9.5666,0;2.281,8.9288,0;.6069,7.6931,0;.0192,7.9516,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5194254_t0;CHEMBL5194254_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194254_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194254_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194254_t0.sdf

Formula	C₂₂H₁₈ClFN₆O₃S₂
MW	533
InChIKey	YUAZZTXYAYGFFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	5.7001
PSA	167.11
MR	138.674
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.29189
PM7_Total_Energy_ev	-6028.65308
PM7_Electronic_Energy_ev	-55669.96032
PM7_Dipole_Debye	7.25378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-1.874
PM7_COSMO_Area_square_ang	411.16
PM7_COSMO_Volue_cubic_ang	572.77
PM7_Electron_Affinity_ev	1.874
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	6.6
PM7_Global_Hardness_ev	3.3
PM7_Global_Softness_ev	0.30303030303030304
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-0.825
PM7_Electrophilicity_ev	4.056102424242424
OPENEYE_Name	6-chloro-2-[[1-[3-fluoro-4-(1-piperidyl)phenyl]triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one
SMILES	c1cc(c(cc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)F)N5CCCCC5
Canonical_SMILES	Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc(c(c1)F)N1CCCCC1
InChI	1/C22H18ClFN6O3S2/c23-13-8-16-20(19(9-13)30(32)33)35-22(25-21(16)31)34-12-14-11-29(27-26-14)15-4-5-18(17(24)10-15)28-6-2-1-3-7-28/h4-5,8-11H,1-3,6-7,12H2
InChI_3D	1S/C22H19ClFN6O3S2/c23-13-8-16-20(19(9-13)30(32)33)35-22(25-21(16)31)34-12-14-11-29(27-26-14)15-4-5-18(17(24)10-15)28-6-2-1-3-7-28/h4-5,8-11H,1-3,6-7,12H2,(H,32,33)
AuxInfo	1/0/N:17,18,19,1,2,20,21,3,5,4,6,22,13,14,8,7,11,9,10,12,15,16,35,32,25,23,24,27,26,28,30,29,31,34,33/E:(2,3)(6,7)(32,33)/CRV:30.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOFSSClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;s2;s5;s4d9;s7d10;s3d5;d6;s7;;;s17;s17;s18;s19;s14;s14;d23;s15d16;s6s8s24;s9s20s21;s10;s28;d15;d28;s11;s12s16;s16s22;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:2.25,5.7506,0;1.6561,6.5552,0;.8679,-.4977,0;3.649,6.777,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;2.0607,7.4754,0;.8679,1.5135,0;3.0592,7.591,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;.2729,9.8974,0;1.2663,10.0124,0;-.1296,8.982,0;1.8633,9.2036,0;.4674,8.1733,0;4.3391,2.5082,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;1.4669,8.28,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;3.4617,8.5064,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;2.0487,5.2929,0;1.1592,6.5,0;.8677,-.9977,0;4.1461,6.8301,0;-.4337,1.2543,0;3.0552,3.9412,0;-.213,10.0152,0;.3035,10.3965,0;1.1239,10.4917,0;1.7138,10.2354,0;-.4745,8.62,0;-.5457,9.2593,0;2.2072,9.5666,0;2.281,8.9288,0;.6069,7.6931,0;.0192,7.9516,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5194254_t0;CHEMBL5194254_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194254_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194254_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194254_t0.sdf