CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188353_t0 (2530329)

Formula C₂₃H₂₂ClN₅O₄S₂

MW 532.03

InChIKey BBNBCVYUOVLGJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 7

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 4.74

logP 6.4648

PSA 173.1

MR 139.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.29722

PM7_Total_Energy_ev -5849.41492

PM7_Electronic_Energy_ev -53750.03604

PM7_Dipole_Debye 7.38195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.931

PM7_COSMO_Area_square_ang 455.63

PM7_COSMO_Volue_cubic_ang 594.71

PM7_Electron_Affinity_ev 1.931

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -5.544

PM7_Electronigativity_ev 5.544

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 4.253520066426792

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

SMILES c1cc(ccc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)OCCCCCC

Canonical_SMILES CCCCCCOc1ccc(cc1)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O

InChI 1/C23H22ClN5O4S2/c1-2-3-4-5-10-33-18-8-6-17(7-9-18)28-13-16(26-27-28)14-34-23-25-22(30)19-11-15(24)12-20(29(31)32)21(19)35-23/h6-9,11-13H,2-5,10,14H2,1H3

InChI_3D 1S/C23H23ClN5O4S2/c1-2-3-4-5-10-33-18-8-6-17(7-9-18)28-13-16(26-27-28)14-34-23-25-22(30)19-11-15(24)12-20(29(31)32)21(19)35-23/h6-9,11-13H,2-5,10,14H2,1H3,(H,31,32)

AuxInfo 1/0/N:17,19,20,21,22,1,2,3,4,23,5,6,7,18,13,14,9,11,8,10,12,15,16,35,26,24,25,27,28,30,29,31,32,34,33/E:(6,7)(8,9)(31,32)/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s3d4;s8d10;s5d6;d7;s8;;;s14;s17;s19;s20;s21;s22;s14;d24;s15d16;s7s9s25;s10;s28;d15;d28;s11s23;s12s16;s16s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.2504,5.7463,0;3.6509,6.7705,0;1.657,6.5577,0;3.0575,7.5819,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.0575,7.4796,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.4979,7.6408,0;4.3391,2.5082,0;-3.5037,7.7484,0;-2.5095,7.8561,0;-1.5154,7.9637,0;-.5212,8.0714,0;.473,8.1791,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;1.4672,8.2867,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;2.0492,5.2886,0;4.148,6.8237,0;1.1601,6.5024,0;3.2607,8.0387,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;-4.4441,7.1437,0;-4.5518,8.1378,0;-4.995,7.5869,0;4.8391,2.5083,0;3.8391,2.508,0;-3.5576,8.2455,0;-3.4499,7.2513,0;-2.5634,8.3532,0;-2.4557,7.359,0;-1.5692,8.4608,0;-1.4615,7.4667,0;-.575,8.5685,0;-.4673,7.5743,0;.4192,8.6762,0;.5268,7.682,0;

Duplicates CHEMBL5188353_t0;CHEMBL5188353_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188353_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188353_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188353_t0.sdf

Formula	C₂₃H₂₂ClN₅O₄S₂
MW	532.03
InChIKey	BBNBCVYUOVLGJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	7
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	4.74
logP	6.4648
PSA	173.1
MR	139.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.29722
PM7_Total_Energy_ev	-5849.41492
PM7_Electronic_Energy_ev	-53750.03604
PM7_Dipole_Debye	7.38195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.931
PM7_COSMO_Area_square_ang	455.63
PM7_COSMO_Volue_cubic_ang	594.71
PM7_Electron_Affinity_ev	1.931
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-5.544
PM7_Electronigativity_ev	5.544
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	4.253520066426792
OPENEYE_Name	6-chloro-2-[[1-(4-hexoxyphenyl)triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)OCCCCCC
Canonical_SMILES	CCCCCCOc1ccc(cc1)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O
InChI	1/C23H22ClN5O4S2/c1-2-3-4-5-10-33-18-8-6-17(7-9-18)28-13-16(26-27-28)14-34-23-25-22(30)19-11-15(24)12-20(29(31)32)21(19)35-23/h6-9,11-13H,2-5,10,14H2,1H3
InChI_3D	1S/C23H23ClN5O4S2/c1-2-3-4-5-10-33-18-8-6-17(7-9-18)28-13-16(26-27-28)14-34-23-25-22(30)19-11-15(24)12-20(29(31)32)21(19)35-23/h6-9,11-13H,2-5,10,14H2,1H3,(H,31,32)
AuxInfo	1/0/N:17,19,20,21,22,1,2,3,4,23,5,6,7,18,13,14,9,11,8,10,12,15,16,35,26,24,25,27,28,30,29,31,32,34,33/E:(6,7)(8,9)(31,32)/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s3d4;s8d10;s5d6;d7;s8;;;s14;s17;s19;s20;s21;s22;s14;d24;s15d16;s7s9s25;s10;s28;d15;d28;s11s23;s12s16;s16s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.2504,5.7463,0;3.6509,6.7705,0;1.657,6.5577,0;3.0575,7.5819,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.0575,7.4796,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.4979,7.6408,0;4.3391,2.5082,0;-3.5037,7.7484,0;-2.5095,7.8561,0;-1.5154,7.9637,0;-.5212,8.0714,0;.473,8.1791,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;1.4672,8.2867,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;2.0492,5.2886,0;4.148,6.8237,0;1.1601,6.5024,0;3.2607,8.0387,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;-4.4441,7.1437,0;-4.5518,8.1378,0;-4.995,7.5869,0;4.8391,2.5083,0;3.8391,2.508,0;-3.5576,8.2455,0;-3.4499,7.2513,0;-2.5634,8.3532,0;-2.4557,7.359,0;-1.5692,8.4608,0;-1.4615,7.4667,0;-.575,8.5685,0;-.4673,7.5743,0;.4192,8.6762,0;.5268,7.682,0;
Duplicates	CHEMBL5188353_t0;CHEMBL5188353_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188353_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188353_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188353_t0.sdf