CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09166_t0 (8791)

Formula C₁₇H₁₅ClN₄S

MW 342.85

InChIKey VMZUTJCNQWMAGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.6396

PSA 71.31

MR 98.301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.00245

PM7_Total_Energy_ev -3477.30408

PM7_Electronic_Energy_ev -26823.98191

PM7_Dipole_Debye 9.16559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 331.17

PM7_COSMO_Volue_cubic_ang 384.89

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.6335612814224403

OPENEYE_Name 7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene

SMILES c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(s4)CC)C)Cl

Canonical_SMILES CCc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C

InChI 1/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3

InChI_3D 1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3

AuxInfo 1/0/N:16,15,17,1,2,3,4,5,14,12,9,6,7,8,11,13,10,23,20,19,18,21,22/rA:38nCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;;;s6s7;s11;s12;;s9s16;d11;d12s18;d13s14;s10s11s12;s9s10;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-4.0008,.8905,0;-3.8622,1.8809,0;-3.2159,.2708,0;-2.9293,2.2554,0;-2.0725,-1.7898,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.135,1.6394,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;.9159,-.4326,0;.7186,-3.997,0;-3.5726,-4.0618,0;-2.7958,-3.4321,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-1.0396,-3.064,0;-1.207,2.0119,0;-4.4648,.7043,0;-4.2559,2.1891,0;-3.2874,-.2241,0;-2.8601,2.7505,0;-2.492,-1.5177,0;1.0239,.0556,0;1.4159,-.4298,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;-3.2577,-4.4502,0;-3.8875,-3.6734,0;-3.961,-4.3767,0;-2.4809,-3.8205,0;-3.1107,-3.0437,0;

Duplicates DB09166_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t0.sdf

Formula	C₁₇H₁₅ClN₄S
MW	342.85
InChIKey	VMZUTJCNQWMAGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.6396
PSA	71.31
MR	98.301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.00245
PM7_Total_Energy_ev	-3477.30408
PM7_Electronic_Energy_ev	-26823.98191
PM7_Dipole_Debye	9.16559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	331.17
PM7_COSMO_Volue_cubic_ang	384.89
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.6335612814224403
OPENEYE_Name	7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene
SMILES	c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(s4)CC)C)Cl
Canonical_SMILES	CCc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
InChI	1/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
InChI_3D	1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
AuxInfo	1/0/N:16,15,17,1,2,3,4,5,14,12,9,6,7,8,11,13,10,23,20,19,18,21,22/rA:38nCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;;;s6s7;s11;s12;;s9s16;d11;d12s18;d13s14;s10s11s12;s9s10;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-4.0008,.8905,0;-3.8622,1.8809,0;-3.2159,.2708,0;-2.9293,2.2554,0;-2.0725,-1.7898,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.135,1.6394,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;.9159,-.4326,0;.7186,-3.997,0;-3.5726,-4.0618,0;-2.7958,-3.4321,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-1.0396,-3.064,0;-1.207,2.0119,0;-4.4648,.7043,0;-4.2559,2.1891,0;-3.2874,-.2241,0;-2.8601,2.7505,0;-2.492,-1.5177,0;1.0239,.0556,0;1.4159,-.4298,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;-3.2577,-4.4502,0;-3.8875,-3.6734,0;-3.961,-4.3767,0;-2.4809,-3.8205,0;-3.1107,-3.0437,0;
Duplicates	DB09166_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t0.sdf