CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09166_t1 (8792)

Formula C₁₇H₁₅ClN₄S

MW 342.85

InChIKey PAVGWLSGWAITPK-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 1

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 4.8

logP 3.8105

PSA 71.31

MR 98.301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.49923

PM7_Total_Energy_ev -3477.03931

PM7_Electronic_Energy_ev -27187.05561

PM7_Dipole_Debye 6.88225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 325.68

PM7_COSMO_Volue_cubic_ang 382.39

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.5191690499570396

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

SMILES c1ccc(c(c1)C2c3cc(sc3-n4c(nnc4C)C=N2)CC)Cl

Canonical_SMILES CCc1cc2c(s1)n1c(C=N[C@H]2c2ccccc2Cl)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/h4-9,16H,3H2,1-2H3

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/h4-9,16H,3H2,1-2H3/t16-/m0/s1

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:38cCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;;;s6s7;s11;s12;;s9s16;d11;d12s18;s13d14;s10s11s12;s9s10;s8;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.6046,2.1968,0;1.5565,2.5035,0;.3886,1.2204,0;2.2999,1.8268,0;2.0965,-1.7773,0;1.132,.5438,0;1.1461,-1.4195,0;2.0914,.8436,0;2.0502,-2.7917,0;.5121,-2.2129,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;.9159,-.4326,0;-.9097,-.4394,0;-.6807,-3.9974,0;3.4556,-2.6345,0;2.8315,-3.4158,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;;-.4879,-2.2137,0;1.0708,-3.0611,0;2.8309,.1704,0;.2349,2.5334,0;1.6624,2.9921,0;-.088,1.0692,0;2.7758,1.9802,0;2.514,-1.5022,0;1.4159,-.4298,0;-1.3021,-.1295,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;3.8463,-2.9465,0;3.065,-2.3224,0;3.7677,-2.2438,0;2.5195,-3.8065,0;3.2222,-3.7279,0;

Duplicates DB09166_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t1.sdf

Formula	C₁₇H₁₅ClN₄S
MW	342.85
InChIKey	PAVGWLSGWAITPK-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	1
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	4.8
logP	3.8105
PSA	71.31
MR	98.301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.49923
PM7_Total_Energy_ev	-3477.03931
PM7_Electronic_Energy_ev	-27187.05561
PM7_Dipole_Debye	6.88225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	325.68
PM7_COSMO_Volue_cubic_ang	382.39
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.5191690499570396
OPENEYE_Name	(7~{R})-7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,8,10,12-pentaene
SMILES	c1ccc(c(c1)C2c3cc(sc3-n4c(nnc4C)C=N2)CC)Cl
Canonical_SMILES	CCc1cc2c(s1)n1c(C=N[C@H]2c2ccccc2Cl)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/h4-9,16H,3H2,1-2H3
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/h4-9,16H,3H2,1-2H3/t16-/m0/s1
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:38cCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;;;s6s7;s11;s12;;s9s16;d11;d12s18;s13d14;s10s11s12;s9s10;s8;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.6046,2.1968,0;1.5565,2.5035,0;.3886,1.2204,0;2.2999,1.8268,0;2.0965,-1.7773,0;1.132,.5438,0;1.1461,-1.4195,0;2.0914,.8436,0;2.0502,-2.7917,0;.5121,-2.2129,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;.9159,-.4326,0;-.9097,-.4394,0;-.6807,-3.9974,0;3.4556,-2.6345,0;2.8315,-3.4158,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;;-.4879,-2.2137,0;1.0708,-3.0611,0;2.8309,.1704,0;.2349,2.5334,0;1.6624,2.9921,0;-.088,1.0692,0;2.7758,1.9802,0;2.514,-1.5022,0;1.4159,-.4298,0;-1.3021,-.1295,0;-.214,-3.8179,0;-1.1474,-4.1768,0;-.5013,-4.4641,0;3.8463,-2.9465,0;3.065,-2.3224,0;3.7677,-2.2438,0;2.5195,-3.8065,0;3.2222,-3.7279,0;
Duplicates	DB09166_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09166_t1.sdf