CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193108_t0 (2535571)

Formula C₁₉H₁₄ClN₅O₅S₂

MW 491.92

InChIKey VYWNSHUTAUBBFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.5229

PSA 182.33

MR 122.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.09717

PM7_Total_Energy_ev -5544.22099

PM7_Electronic_Energy_ev -48842.76982

PM7_Dipole_Debye 6.77658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.905

PM7_COSMO_Area_square_ang 377.48

PM7_COSMO_Volue_cubic_ang 521.7

PM7_Electron_Affinity_ev 1.905

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -5.4395

PM7_Electronigativity_ev 5.4395

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 4.185621764040175

OPENEYE_Name 6-chloro-2-[[1-(3,4-dimethoxyphenyl)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)OC)OC

Canonical_SMILES COc1cc(ccc1OC)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O

InChI 1/C19H14ClN5O5S2/c1-29-15-4-3-12(7-16(15)30-2)24-8-11(22-23-24)9-31-19-21-18(26)13-5-10(20)6-14(25(27)28)17(13)32-19/h3-8H,9H2,1-2H3

InChI_3D 1S/C19H15ClN5O5S2/c1-29-15-4-3-12(7-16(15)30-2)24-8-11(22-23-24)9-31-19-21-18(26)13-5-10(20)6-14(25(27)28)17(13)32-19/h3-8H,9H2,1-2H3,(H,27,28)

AuxInfo 1/0/N:17,18,1,2,3,5,4,6,19,13,14,8,7,9,10,11,12,15,16,32,22,20,21,23,24,26,25,27,28,29,31,30/E:(27,28)/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSSClHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;s5;s2;s4d10;s7d9;s3d5;d6;s7;;;;s14;s14;d20;s15d16;s6s8s21;s9;s24;d15;d24;s10s17;s11s18;s12s16;s16s19;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;/rC:5.0286,6.7727,0;5.6149,7.5828,0;.8679,-.4977,0;6.4313,5.7514,0;0,1.0056,0;5.1468,4.0972,0;1.7371,0,0;5.4317,5.8575,0;.8679,1.5135,0;6.6145,7.4767,0;7.0277,6.5604,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;6.7923,9.1996,0;8.6108,7.2632,0;4.3391,2.5082,0;3.5291,4.0976,0;3.8373,5.0506,0;3.4748,.0023,0;4.8418,5.05,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;7.2007,8.2868,0;8.0221,6.4548,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;4.5314,6.8255,0;5.4114,8.0395,0;.8677,-.9977,0;6.6328,5.2938,0;-.4337,1.2543,0;5.6221,3.942,0;6.3359,8.9954,0;7.2487,9.4038,0;6.5881,9.656,0;8.2066,7.5575,0;9.015,6.9689,0;8.9051,7.6674,0;3.8391,2.508,0;4.8391,2.5083,0;

Duplicates CHEMBL5193108_t0;CHEMBL5193108_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193108_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193108_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193108_t0.sdf

Formula	C₁₉H₁₄ClN₅O₅S₂
MW	491.92
InChIKey	VYWNSHUTAUBBFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.5229
PSA	182.33
MR	122.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.09717
PM7_Total_Energy_ev	-5544.22099
PM7_Electronic_Energy_ev	-48842.76982
PM7_Dipole_Debye	6.77658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.905
PM7_COSMO_Area_square_ang	377.48
PM7_COSMO_Volue_cubic_ang	521.7
PM7_Electron_Affinity_ev	1.905
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-5.4395
PM7_Electronigativity_ev	5.4395
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	4.185621764040175
OPENEYE_Name	6-chloro-2-[[1-(3,4-dimethoxyphenyl)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)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O
InChI	1/C19H14ClN5O5S2/c1-29-15-4-3-12(7-16(15)30-2)24-8-11(22-23-24)9-31-19-21-18(26)13-5-10(20)6-14(25(27)28)17(13)32-19/h3-8H,9H2,1-2H3
InChI_3D	1S/C19H15ClN5O5S2/c1-29-15-4-3-12(7-16(15)30-2)24-8-11(22-23-24)9-31-19-21-18(26)13-5-10(20)6-14(25(27)28)17(13)32-19/h3-8H,9H2,1-2H3,(H,27,28)
AuxInfo	1/0/N:17,18,1,2,3,5,4,6,19,13,14,8,7,9,10,11,12,15,16,32,22,20,21,23,24,26,25,27,28,29,31,30/E:(27,28)/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSSClHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;s5;s2;s4d10;s7d9;s3d5;d6;s7;;;;s14;s14;d20;s15d16;s6s8s21;s9;s24;d15;d24;s10s17;s11s18;s12s16;s16s19;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;/rC:5.0286,6.7727,0;5.6149,7.5828,0;.8679,-.4977,0;6.4313,5.7514,0;0,1.0056,0;5.1468,4.0972,0;1.7371,0,0;5.4317,5.8575,0;.8679,1.5135,0;6.6145,7.4767,0;7.0277,6.5604,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;6.7923,9.1996,0;8.6108,7.2632,0;4.3391,2.5082,0;3.5291,4.0976,0;3.8373,5.0506,0;3.4748,.0023,0;4.8418,5.05,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;7.2007,8.2868,0;8.0221,6.4548,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;4.5314,6.8255,0;5.4114,8.0395,0;.8677,-.9977,0;6.6328,5.2938,0;-.4337,1.2543,0;5.6221,3.942,0;6.3359,8.9954,0;7.2487,9.4038,0;6.5881,9.656,0;8.2066,7.5575,0;9.015,6.9689,0;8.9051,7.6674,0;3.8391,2.508,0;4.8391,2.5083,0;
Duplicates	CHEMBL5193108_t0;CHEMBL5193108_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193108_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193108_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193108_t0.sdf