CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13992 (11747)

Formula C₁₀H₁₄ClN₃OS

MW 259.75

InChIKey SSLKKMZJCJBOML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.0905

PSA 71.39

MR 65.894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.4456

PM7_Total_Energy_ev -2714.25349

PM7_Electronic_Energy_ev -16398.96453

PM7_Dipole_Debye 0.90295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 280.07

PM7_COSMO_Volue_cubic_ang 301.39

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 3.4542711525867715

OPENEYE_Name 2-(6-chloropyridazin-3-yl)sulfanyl-~{N},~{N}-diethyl-acetamide

SMILES c1cc(nnc1SCC(=O)N(CC)CC)Cl

Canonical_SMILES CCN(C(=O)CSc1ccc(nn1)Cl)CC

InChI 1/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3

InChI_3D 1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3

AuxInfo 1/0/N:6,7,9,10,2,1,8,4,3,5,16,12,11,13,14,15/E:(1,2)(3,4)/rA:30nCCCCCCCCCCNNNOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;s6;s7;d3;d4s11;s5s9s10;d5;s3s8;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-2.5966,.4976,0;-3.4699,2.9951,0;-5.1932,-.0099,0;-1.732,1.0001,0;-3.467,1.9951,0;-4.3287,.4926,0;.8674,1.5126,0;1.7348,1.0051,0;-3.4641,.9951,0;-2.5937,-.5024,0;-.8675,1.5026,0;2.6001,-.5012,0;-.4327,-.2506,0;.8674,-.9976,0;-2.9699,2.9965,0;-3.9699,2.9936,0;-3.4713,3.4951,0;-5.4445,.4224,0;-4.942,-.4422,0;-5.6255,-.2612,0;-1.4808,.5678,0;-1.9833,1.4324,0;-3.967,1.9936,0;-2.967,1.9965,0;-4.0774,.0603,0;-4.5799,.9249,0;

Duplicates DB13992

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13992.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13992.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13992.sdf

Formula	C₁₀H₁₄ClN₃OS
MW	259.75
InChIKey	SSLKKMZJCJBOML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.0905
PSA	71.39
MR	65.894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.4456
PM7_Total_Energy_ev	-2714.25349
PM7_Electronic_Energy_ev	-16398.96453
PM7_Dipole_Debye	0.90295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	280.07
PM7_COSMO_Volue_cubic_ang	301.39
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	3.4542711525867715
OPENEYE_Name	2-(6-chloropyridazin-3-yl)sulfanyl-~{N},~{N}-diethyl-acetamide
SMILES	c1cc(nnc1SCC(=O)N(CC)CC)Cl
Canonical_SMILES	CCN(C(=O)CSc1ccc(nn1)Cl)CC
InChI	1/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3
InChI_3D	1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3
AuxInfo	1/0/N:6,7,9,10,2,1,8,4,3,5,16,12,11,13,14,15/E:(1,2)(3,4)/rA:30nCCCCCCCCCCNNNOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;s6;s7;d3;d4s11;s5s9s10;d5;s3s8;s4;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-2.5966,.4976,0;-3.4699,2.9951,0;-5.1932,-.0099,0;-1.732,1.0001,0;-3.467,1.9951,0;-4.3287,.4926,0;.8674,1.5126,0;1.7348,1.0051,0;-3.4641,.9951,0;-2.5937,-.5024,0;-.8675,1.5026,0;2.6001,-.5012,0;-.4327,-.2506,0;.8674,-.9976,0;-2.9699,2.9965,0;-3.9699,2.9936,0;-3.4713,3.4951,0;-5.4445,.4224,0;-4.942,-.4422,0;-5.6255,-.2612,0;-1.4808,.5678,0;-1.9833,1.4324,0;-3.967,1.9936,0;-2.967,1.9965,0;-4.0774,.0603,0;-4.5799,.9249,0;
Duplicates	DB13992
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13992.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13992.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13992.sdf