CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06314 (5787)

Formula C₁₈H₁₃N₇S

MW 359.41

InChIKey BCZUAADEACICHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.2242

PSA 99.09

MR 99.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.48893

PM7_Total_Energy_ev -3862.10525

PM7_Electronic_Energy_ev -28680.99966

PM7_Dipole_Debye 6.3251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 362.82

PM7_COSMO_Volue_cubic_ang 399.08

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.2178052228875584

OPENEYE_Name 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinoline

SMILES c1cc2cc(ccc2nc1)Sc3nnc4n3nc(cc4)c5cnn(c5)C

Canonical_SMILES Cn1ncc(c1)c1ccc2n(n1)c(nn2)Sc1ccc2c(c1)cccn2

InChI 1/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3

InChI_3D 1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3

AuxInfo 1/0/N:18,1,2,4,3,16,15,6,5,7,8,9,10,12,11,17,13,14,19,20,21,22,23,24,25,26/rA:39nCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s7d8;s3d9;s4d5;;;s13;d15;s10s16;;d6s11;d7;d13;d14s21;d17;s8s18s20;s13s14s23;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-3.6579,-3.3361,0;-5.1981,-2.8415,0;1.7371,0,0;-4.247,-2.528,0;1.7414,1.0089,0;;-3.3265,.3339,0;-1.732,-.0025,0;-4.3111,.1291,0;-4.6149,-.8297,0;-3.9407,-1.5761,0;-6.0037,-4.4332,0;2.6125,1.5125,0;-4.2397,-4.1499,0;-2.8242,1.2067,0;-1.8388,.9989,0;-2.9628,-1.3638,0;-5.1963,-3.8431,0;-2.6515,-.4135,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-3.1579,-3.3337,0;-5.6035,-2.5489,0;-4.6462,.5001,0;-5.1035,-.9358,0;-5.7086,-4.8369,0;-6.2987,-4.0295,0;-6.4073,-4.7282,0;

Duplicates DB06314

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06314.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06314.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06314.sdf

Formula	C₁₈H₁₃N₇S
MW	359.41
InChIKey	BCZUAADEACICHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.2242
PSA	99.09
MR	99.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.48893
PM7_Total_Energy_ev	-3862.10525
PM7_Electronic_Energy_ev	-28680.99966
PM7_Dipole_Debye	6.3251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	362.82
PM7_COSMO_Volue_cubic_ang	399.08
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.2178052228875584
OPENEYE_Name	6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinoline
SMILES	c1cc2cc(ccc2nc1)Sc3nnc4n3nc(cc4)c5cnn(c5)C
Canonical_SMILES	Cn1ncc(c1)c1ccc2n(n1)c(nn2)Sc1ccc2c(c1)cccn2
InChI	1/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
InChI_3D	1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
AuxInfo	1/0/N:18,1,2,4,3,16,15,6,5,7,8,9,10,12,11,17,13,14,19,20,21,22,23,24,25,26/rA:39nCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s7d8;s3d9;s4d5;;;s13;d15;s10s16;;d6s11;d7;d13;d14s21;d17;s8s18s20;s13s14s23;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-3.6579,-3.3361,0;-5.1981,-2.8415,0;1.7371,0,0;-4.247,-2.528,0;1.7414,1.0089,0;;-3.3265,.3339,0;-1.732,-.0025,0;-4.3111,.1291,0;-4.6149,-.8297,0;-3.9407,-1.5761,0;-6.0037,-4.4332,0;2.6125,1.5125,0;-4.2397,-4.1499,0;-2.8242,1.2067,0;-1.8388,.9989,0;-2.9628,-1.3638,0;-5.1963,-3.8431,0;-2.6515,-.4135,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-3.1579,-3.3337,0;-5.6035,-2.5489,0;-4.6462,.5001,0;-5.1035,-.9358,0;-5.7086,-4.8369,0;-6.2987,-4.0295,0;-6.4073,-4.7282,0;
Duplicates	DB06314
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06314.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06314.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06314.sdf