CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193771 (2536314)

Formula C₁₈H₁₇N₇O₂S

MW 395.44

InChIKey JTXKNVSUUCOTEC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.54848

PSA 137.08

MR 106.494

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.27293

PM7_Total_Energy_ev -4508.34523

PM7_Electronic_Energy_ev -34611.62689

PM7_Dipole_Debye 9.8706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 402.26

PM7_COSMO_Volue_cubic_ang 444.23

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.0054539532223212

OPENEYE_Name ~{N}-[3-cyano-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4~{H}-thieno[2,3-c]pyridin-2-yl]-1-methyl-pyrazole-4-carboxamide

SMILES C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)c4ccn(n4)C

Canonical_SMILES N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)c1ccn(n1)C

InChI 1/C18H17N7O2S/c1-23-5-4-14(22-23)18(27)25-6-3-12-13(7-19)17(28-15(12)10-25)21-16(26)11-8-20-24(2)9-11/h4-5,8-9H,3,6,10H2,1-2H3,(H,21,26)/f/h21H

InChI_3D 1S/C18H17N7O2S/c1-23-5-4-14(22-23)18(27)25-6-3-12-13(7-19)17(28-15(12)10-25)21-16(26)11-8-20-24(2)9-11/h4-5,8-9H,3,6,10H2,1-2H3,(H,21,26)

AuxInfo 1/1/N:18,17,14,2,4,16,1,3,5,15,7,8,6,9,10,12,11,13,19,20,25,21,23,22,24,26,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;d2;;s1;s3d5;s6;s2;d8;d6;s7;s9;s8;s10;s14;;;t1;d3;d9;s5s17s20;s4s18s21;s13s15s16;s11s12;d12;d13;s10s11;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s25;/rC:3.0028,-1.2636,0;-.0614,3.0909,0;6.3745,2.1767,0;-.3733,4.0426,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-.8705,2.5032,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;8.1374,.2797,0;-1.9636,4.8508,0;3.3117,-2.2146,0;7.3274,1.8721,0;-1.6833,3.0864,0;7.3284,.8676,0;-1.3749,4.0425,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;2.6938,1.3169,0;.4143,2.937,0;6.2192,2.6519,0;-.08,4.4475,0;6.2211,.0835,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;-2.3678,4.5565,0;-1.5594,5.1452,0;-2.258,5.255,0;4.5358,.0694,0;

Duplicates CHEMBL5193771

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193771.sdf

Formula	C₁₈H₁₇N₇O₂S
MW	395.44
InChIKey	JTXKNVSUUCOTEC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.54848
PSA	137.08
MR	106.494
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.27293
PM7_Total_Energy_ev	-4508.34523
PM7_Electronic_Energy_ev	-34611.62689
PM7_Dipole_Debye	9.8706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	402.26
PM7_COSMO_Volue_cubic_ang	444.23
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.0054539532223212
OPENEYE_Name	~{N}-[3-cyano-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4~{H}-thieno[2,3-c]pyridin-2-yl]-1-methyl-pyrazole-4-carboxamide
SMILES	C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)c4ccn(n4)C
Canonical_SMILES	N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)c1ccn(n1)C
InChI	1/C18H17N7O2S/c1-23-5-4-14(22-23)18(27)25-6-3-12-13(7-19)17(28-15(12)10-25)21-16(26)11-8-20-24(2)9-11/h4-5,8-9H,3,6,10H2,1-2H3,(H,21,26)/f/h21H
InChI_3D	1S/C18H17N7O2S/c1-23-5-4-14(22-23)18(27)25-6-3-12-13(7-19)17(28-15(12)10-25)21-16(26)11-8-20-24(2)9-11/h4-5,8-9H,3,6,10H2,1-2H3,(H,21,26)
AuxInfo	1/1/N:18,17,14,2,4,16,1,3,5,15,7,8,6,9,10,12,11,13,19,20,25,21,23,22,24,26,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;d2;;s1;s3d5;s6;s2;d8;d6;s7;s9;s8;s10;s14;;;t1;d3;d9;s5s17s20;s4s18s21;s13s15s16;s11s12;d12;d13;s10s11;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s25;/rC:3.0028,-1.2636,0;-.0614,3.0909,0;6.3745,2.1767,0;-.3733,4.0426,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-.8705,2.5032,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;8.1374,.2797,0;-1.9636,4.8508,0;3.3117,-2.2146,0;7.3274,1.8721,0;-1.6833,3.0864,0;7.3284,.8676,0;-1.3749,4.0425,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;2.6938,1.3169,0;.4143,2.937,0;6.2192,2.6519,0;-.08,4.4475,0;6.2211,.0835,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;-2.3678,4.5565,0;-1.5594,5.1452,0;-2.258,5.255,0;4.5358,.0694,0;
Duplicates	CHEMBL5193771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193771.sdf