CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192213_t0 (2534584)

Formula C₁₈H₉ClN₆O₃S₂

MW 456.88

InChIKey NRFAHKFWQWNTDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.37738

PSA 187.66

MR 113.981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.88621

PM7_Total_Energy_ev -4949.46626

PM7_Electronic_Energy_ev -41248.17436

PM7_Dipole_Debye 3.02765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -2.052

PM7_COSMO_Area_square_ang 357.4

PM7_COSMO_Volue_cubic_ang 481.33

PM7_Electron_Affinity_ev 2.052

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 4.445286758620689

OPENEYE_Name 3-[4-[(6-chloro-8-nitro-4-oxo-1,3-benzothiazin-2-yl)sulfanylmethyl]triazol-1-yl]benzonitrile

SMILES C(#N)c1cccc(c1)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl

Canonical_SMILES N#Cc1cccc(c1)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O

InChI 1/C18H9ClN6O3S2/c19-11-5-14-16(15(6-11)25(27)28)30-18(21-17(14)26)29-9-12-8-24(23-22-12)13-3-1-2-10(4-13)7-20/h1-6,8H,9H2

InChI_3D 1S/C18H10ClN6O3S2/c19-11-5-14-16(15(6-11)25(27)28)30-18(21-17(14)26)29-9-12-8-24(23-22-12)13-3-1-2-10(4-13)7-20/h1-6,8H,9H2,(H,27,28)

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,18,9,14,15,11,10,12,13,16,17,30,19,22,20,21,23,24,26,25,27,29,28/E:(27,28)/CRV:25.5/rA:39nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOSSClHHHHHHHHH/rB:;d2;s2;;;;;s1s3d5;d6;d4s5;s7;s10d12;s6d7;d8;s10;;s15;t1;s15;d20;s16d17;s8s11s21;s12;s24;d16;d24;s13s17;s17s18;s14;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:.6567,6.4597,0;3.0514,7.5901,0;2.0575,7.4796,0;3.6448,6.7788,0;2.2444,5.7545,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.651,6.5659,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.3377,6.3535,0;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;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;3.2527,8.0478,0;1.7624,7.8832,0;4.1418,6.8341,0;2.0411,5.2977,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5192213_t0;CHEMBL5192213_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192213_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192213_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192213_t0.sdf

Formula	C₁₈H₉ClN₆O₃S₂
MW	456.88
InChIKey	NRFAHKFWQWNTDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.37738
PSA	187.66
MR	113.981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.88621
PM7_Total_Energy_ev	-4949.46626
PM7_Electronic_Energy_ev	-41248.17436
PM7_Dipole_Debye	3.02765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-2.052
PM7_COSMO_Area_square_ang	357.4
PM7_COSMO_Volue_cubic_ang	481.33
PM7_Electron_Affinity_ev	2.052
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	4.445286758620689
OPENEYE_Name	3-[4-[(6-chloro-8-nitro-4-oxo-1,3-benzothiazin-2-yl)sulfanylmethyl]triazol-1-yl]benzonitrile
SMILES	C(#N)c1cccc(c1)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl
Canonical_SMILES	N#Cc1cccc(c1)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O
InChI	1/C18H9ClN6O3S2/c19-11-5-14-16(15(6-11)25(27)28)30-18(21-17(14)26)29-9-12-8-24(23-22-12)13-3-1-2-10(4-13)7-20/h1-6,8H,9H2
InChI_3D	1S/C18H10ClN6O3S2/c19-11-5-14-16(15(6-11)25(27)28)30-18(21-17(14)26)29-9-12-8-24(23-22-12)13-3-1-2-10(4-13)7-20/h1-6,8H,9H2,(H,27,28)
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,18,9,14,15,11,10,12,13,16,17,30,19,22,20,21,23,24,26,25,27,29,28/E:(27,28)/CRV:25.5/rA:39nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOSSClHHHHHHHHH/rB:;d2;s2;;;;;s1s3d5;d6;d4s5;s7;s10d12;s6d7;d8;s10;;s15;t1;s15;d20;s16d17;s8s11s21;s12;s24;d16;d24;s13s17;s17s18;s14;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:.6567,6.4597,0;3.0514,7.5901,0;2.0575,7.4796,0;3.6448,6.7788,0;2.2444,5.7545,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.651,6.5659,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.3377,6.3535,0;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;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;3.2527,8.0478,0;1.7624,7.8832,0;4.1418,6.8341,0;2.0411,5.2977,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5192213_t0;CHEMBL5192213_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192213_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192213_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192213_t0.sdf