CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08961 (8585)

Formula C₁₂H₁₁ClN₆O₂S₂

MW 370.83

InChIKey HMEDEBAJARCKCT-GIOXDHAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.6952

PSA 163.27

MR 87.2878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.08571

PM7_Total_Energy_ev -3948.09022

PM7_Electronic_Energy_ev -27508.8214

PM7_Dipole_Debye 5.10711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 336.36

PM7_COSMO_Volue_cubic_ang 373.33

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.1097739445494645

OPENEYE_Name 2-chloro-5-(2~{H}-tetrazol-5-yl)-4-(2-thienylmethylamino)benzenesulfonamide

SMILES c1cc(sc1)CNc2cc(c(cc2c3nn[nH]n3)S(=O)(=O)N)Cl

Canonical_SMILES Clc1cc(NCc2cccs2)c(cc1S(=O)(=O)N)c1n[nH]nn1

InChI 1/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)/f/h18H,14H2

InChI_3D 1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)

AuxInfo 1/1/N:1,2,5,3,4,12,10,6,9,7,8,11,23,17,18,13,14,15,16,19,20,21,22/E:(16,17)(18,19)(20,21)/F:1,2,5,3,4,12,10,6,9,7,8,11,23,17,18,14,13,16,15,19,20,21,22/E:(20,21)/CRV:23.6/rA:34nCCCCCCCCCCCCNNNNNNOOSSClHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;s10;s11;d11;d13;s14s15;;s7s12;;;s5s10;s8s17d19d20;s9;s1;s2;s3;s4;s5;s12;s12;s16;s17;s17;s18;/rC:-1.6366,5.3177,0;-1.7409,4.3216,0;-1.6921,-.363,0;-2.1128,1.5975,0;-.658,5.5234,0;-.9512,.3086,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.8635,.929,0;-.8267,3.9124,0;;-.6198,2.934,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-4.13,-1.3961,0;-.4129,1.9557,0;-2.7175,-1.4653,0;-4.0608,.0164,0;-.1545,4.6589,0;-3.3891,-.7245,0;-3.8147,1.2376,0;-2.0078,5.6526,0;-2.1741,4.072,0;-1.5872,-.8519,0;-2.2156,2.0868,0;-.455,5.9803,0;-.1306,3.0375,0;-1.109,2.8306,0;2.0955,.1538,0;-4.0244,-1.8848,0;-4.6061,-1.2432,0;.0625,1.8007,0;

Duplicates DB08961

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08961.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08961.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08961.sdf

Formula	C₁₂H₁₁ClN₆O₂S₂
MW	370.83
InChIKey	HMEDEBAJARCKCT-GIOXDHAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.6952
PSA	163.27
MR	87.2878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.08571
PM7_Total_Energy_ev	-3948.09022
PM7_Electronic_Energy_ev	-27508.8214
PM7_Dipole_Debye	5.10711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	336.36
PM7_COSMO_Volue_cubic_ang	373.33
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.1097739445494645
OPENEYE_Name	2-chloro-5-(2~{H}-tetrazol-5-yl)-4-(2-thienylmethylamino)benzenesulfonamide
SMILES	c1cc(sc1)CNc2cc(c(cc2c3nn[nH]n3)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1cc(NCc2cccs2)c(cc1S(=O)(=O)N)c1n[nH]nn1
InChI	1/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)/f/h18H,14H2
InChI_3D	1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)
AuxInfo	1/1/N:1,2,5,3,4,12,10,6,9,7,8,11,23,17,18,13,14,15,16,19,20,21,22/E:(16,17)(18,19)(20,21)/F:1,2,5,3,4,12,10,6,9,7,8,11,23,17,18,14,13,16,15,19,20,21,22/E:(20,21)/CRV:23.6/rA:34nCCCCCCCCCCCCNNNNNNOOSSClHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;s10;s11;d11;d13;s14s15;;s7s12;;;s5s10;s8s17d19d20;s9;s1;s2;s3;s4;s5;s12;s12;s16;s17;s17;s18;/rC:-1.6366,5.3177,0;-1.7409,4.3216,0;-1.6921,-.363,0;-2.1128,1.5975,0;-.658,5.5234,0;-.9512,.3086,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.8635,.929,0;-.8267,3.9124,0;;-.6198,2.934,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-4.13,-1.3961,0;-.4129,1.9557,0;-2.7175,-1.4653,0;-4.0608,.0164,0;-.1545,4.6589,0;-3.3891,-.7245,0;-3.8147,1.2376,0;-2.0078,5.6526,0;-2.1741,4.072,0;-1.5872,-.8519,0;-2.2156,2.0868,0;-.455,5.9803,0;-.1306,3.0375,0;-1.109,2.8306,0;2.0955,.1538,0;-4.0244,-1.8848,0;-4.6061,-1.2432,0;.0625,1.8007,0;
Duplicates	DB08961
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08961.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08961.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08961.sdf