CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12590 (10363)

Formula C₂₀H₁₆N₄O₂S

MW 376.43

InChIKey CBIAWPMZSFFRGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.6715

PSA 95.81

MR 105.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.85857

PM7_Total_Energy_ev -4182.17647

PM7_Electronic_Energy_ev -32729.62592

PM7_Dipole_Debye 4.12235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 376.28

PM7_COSMO_Volue_cubic_ang 431.32

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 3.429626463104326

OPENEYE_Name ~{N}-methyl-~{N}-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide

SMILES c1cc(cc(c1)N(C(=O)C)C)c2ccnc3n2ncc3C(=O)c4cccs4

Canonical_SMILES CC(=O)N(c1cccc(c1)c1ccnc2n1ncc2C(=O)c1cccs1)C

InChI 1/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3

InChI_3D 1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,14,15,8,6,7,18,9,11,10,16,12,17,13,22,21,24,23,26,25,27/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;d2;s3d6;s7;d4s6;d5;d10;;s14;s9d14;s10s12;;s18;;d7;s13d15;s13s16s21;s11s18s20;d17;d18;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s19;s19;s19;s20;s20;s20;/rC:-.0017,3.7592,0;5.5939,-2.3076,0;.0027,2.7592,0;.8681,4.2631,0;4.7259,-1.808,0;1.7378,2.7618,0;3.2858,-.5036,0;5.3848,-3.2854,0;.868,2.2579,0;2.6938,-1.3184,0;1.7423,3.7669,0;3.9809,-2.4774,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.0028,-2.2695,0;3.4743,3.7694,0;4.3396,4.2707,0;2.6061,5.2682,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;2.6076,4.2682,0;2.3336,-3.0126,0;3.4758,2.7694,0;4.3904,-3.3948,0;-.4354,4.0079,0;6.0507,-2.1042,0;-.43,2.5085,0;.8659,4.7631,0;4.6736,-1.3108,0;2.1704,2.5111,0;3.7858,-.5036,0;5.72,-3.6564,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5902,3.838,0;4.089,4.7033,0;4.7723,4.5213,0;2.1061,5.2674,0;3.1061,5.2689,0;2.6054,5.7682,0;

Duplicates DB12590

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12590.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12590.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12590.sdf

Formula	C₂₀H₁₆N₄O₂S
MW	376.43
InChIKey	CBIAWPMZSFFRGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.6715
PSA	95.81
MR	105.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.85857
PM7_Total_Energy_ev	-4182.17647
PM7_Electronic_Energy_ev	-32729.62592
PM7_Dipole_Debye	4.12235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	376.28
PM7_COSMO_Volue_cubic_ang	431.32
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	3.429626463104326
OPENEYE_Name	~{N}-methyl-~{N}-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)N(C(=O)C)C)c2ccnc3n2ncc3C(=O)c4cccs4
Canonical_SMILES	CC(=O)N(c1cccc(c1)c1ccnc2n1ncc2C(=O)c1cccs1)C
InChI	1/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
InChI_3D	1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,14,15,8,6,7,18,9,11,10,16,12,17,13,22,21,24,23,26,25,27/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;d2;s3d6;s7;d4s6;d5;d10;;s14;s9d14;s10s12;;s18;;d7;s13d15;s13s16s21;s11s18s20;d17;d18;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s19;s19;s19;s20;s20;s20;/rC:-.0017,3.7592,0;5.5939,-2.3076,0;.0027,2.7592,0;.8681,4.2631,0;4.7259,-1.808,0;1.7378,2.7618,0;3.2858,-.5036,0;5.3848,-3.2854,0;.868,2.2579,0;2.6938,-1.3184,0;1.7423,3.7669,0;3.9809,-2.4774,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.0028,-2.2695,0;3.4743,3.7694,0;4.3396,4.2707,0;2.6061,5.2682,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;2.6076,4.2682,0;2.3336,-3.0126,0;3.4758,2.7694,0;4.3904,-3.3948,0;-.4354,4.0079,0;6.0507,-2.1042,0;-.43,2.5085,0;.8659,4.7631,0;4.6736,-1.3108,0;2.1704,2.5111,0;3.7858,-.5036,0;5.72,-3.6564,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5902,3.838,0;4.089,4.7033,0;4.7723,4.5213,0;2.1061,5.2674,0;3.1061,5.2689,0;2.6054,5.7682,0;
Duplicates	DB12590
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12590.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12590.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12590.sdf