CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08788 (8421)

Formula C₁₇H₁₅N₅O₂S

MW 353.4

InChIKey UOPQHPBCVYHSFF-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 4.35968

PSA 169.28

MR 97.9737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.70149

PM7_Total_Energy_ev -3988.67418

PM7_Electronic_Energy_ev -29955.00131

PM7_Dipole_Debye 1.77146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 349.01

PM7_COSMO_Volue_cubic_ang 393.73

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 3.0638574779442656

OPENEYE_Name 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

SMILES C(#N)c1c(c2c(c(sc2nc1N)C(=O)N)N)c3ccc(cc3)OCC

Canonical_SMILES CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N

InChI 1/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)/f/h20-21H2

InChI_3D 1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)

AuxInfo 1/1/N:16,17,2,3,4,5,1,8,11,6,9,7,10,12,13,15,14,18,20,21,22,19,23,24,25/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;s2d3;d6s7s8;s7;s4d5;d10;s6;d7;s12;;s16;t1;d13s14;s10;s13;s15;d15;s11s17;s12s14;s2;s3;s4;s5;s16;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;/rC:-.8653,-.5013,0;1.7343,-2.7458,0;-.0007,-2.7448,0;1.7338,-3.751,0;-.0012,-3.75,0;;1.736,-.0012,0;.8671,-2.2478,0;.868,-.4978,0;2.6938,-.3125,0;.866,-4.2582,0;3.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;4.2858,.5024,0;2.5971,-6.2591,0;1.7313,-5.7587,0;-1.7306,-1.0025,0;.868,1.5138,0;3.0028,-1.2636,0;-.8675,1.5032,0;4.7857,1.3684,0;4.7859,-.3636,0;.8655,-5.2582,0;2.6938,1.3169,0;2.1671,-2.4953,0;-.4332,-2.494,0;2.1674,-3.9999,0;-.4351,-3.9985,0;2.8473,-5.8262,0;2.3468,-6.692,0;3.0299,-6.5093,0;1.4811,-6.1915,0;1.9815,-5.3258,0;2.6682,-1.6351,0;3.4918,-1.3676,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;5.2857,1.3684,0;

Duplicates DB08788

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08788.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08788.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08788.sdf

Formula	C₁₇H₁₅N₅O₂S
MW	353.4
InChIKey	UOPQHPBCVYHSFF-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	4.35968
PSA	169.28
MR	97.9737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.70149
PM7_Total_Energy_ev	-3988.67418
PM7_Electronic_Energy_ev	-29955.00131
PM7_Dipole_Debye	1.77146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	349.01
PM7_COSMO_Volue_cubic_ang	393.73
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	3.0638574779442656
OPENEYE_Name	3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILES	C(#N)c1c(c2c(c(sc2nc1N)C(=O)N)N)c3ccc(cc3)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N
InChI	1/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)/f/h20-21H2
InChI_3D	1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
AuxInfo	1/1/N:16,17,2,3,4,5,1,8,11,6,9,7,10,12,13,15,14,18,20,21,22,19,23,24,25/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;s2d3;d6s7s8;s7;s4d5;d10;s6;d7;s12;;s16;t1;d13s14;s10;s13;s15;d15;s11s17;s12s14;s2;s3;s4;s5;s16;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;/rC:-.8653,-.5013,0;1.7343,-2.7458,0;-.0007,-2.7448,0;1.7338,-3.751,0;-.0012,-3.75,0;;1.736,-.0012,0;.8671,-2.2478,0;.868,-.4978,0;2.6938,-.3125,0;.866,-4.2582,0;3.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;4.2858,.5024,0;2.5971,-6.2591,0;1.7313,-5.7587,0;-1.7306,-1.0025,0;.868,1.5138,0;3.0028,-1.2636,0;-.8675,1.5032,0;4.7857,1.3684,0;4.7859,-.3636,0;.8655,-5.2582,0;2.6938,1.3169,0;2.1671,-2.4953,0;-.4332,-2.494,0;2.1674,-3.9999,0;-.4351,-3.9985,0;2.8473,-5.8262,0;2.3468,-6.692,0;3.0299,-6.5093,0;1.4811,-6.1915,0;1.9815,-5.3258,0;2.6682,-1.6351,0;3.4918,-1.3676,0;-1.2998,1.252,0;-.869,2.0032,0;4.5357,1.8014,0;5.2857,1.3684,0;
Duplicates	DB08788
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08788.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08788.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08788.sdf