CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08140_p0 (7699)

Formula C₁₆H₂₃N₇

MW 313.4

InChIKey FOESVLPZMGVWBM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.94938

PSA 104.06

MR 90.5558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.53951

PM7_Total_Energy_ev -3577.99824

PM7_Electronic_Energy_ev -28108.40049

PM7_Dipole_Debye 9.20659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 356.54

PM7_COSMO_Volue_cubic_ang 396.43

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.4834341206266934

OPENEYE_Name 5-[(4-aminocyclohexyl)amino]-7-(isopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

SMILES C(#N)c1cnn2c1nc(cc2NC(C)C)NC3CCC(CC3)N

Canonical_SMILES CC(Nc1cc(N[C@@H]2CC[C@H](CC2)N)nc2n1ncc2C#N)C

InChI 1/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-

AuxInfo 1/1/N:14,15,8,9,10,11,5,1,2,16,3,12,13,7,6,4,17,21,18,22,23,19,20/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d3;;d5;s5;;;s8;s9;s8s9;s10s11;;;s14s15;t1;d2;s4d7;s4s6s18;s12;s6s16;s7s13;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s21;s21;s22;s23;/rC:3.0028,-2.2695,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.7176,-1.7557,0;-4.0246,-.0481,0;-2.7283,-1.5778,0;-3.0353,.1298,0;-4.3608,-.9899,0;-2.3821,-.6341,0;2.234,1.8919,0;1.234,3.6239,0;1.734,2.7579,0;3.3117,-3.2205,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-5.8801,-.1215,0;.868,2.2579,0;-.8653,-1.507,0;3.7858,-.5036,0;-.4337,.2487,0;-4.1503,-2.0063,0;-3.5455,-2.2251,0;-4.0268,.4519,0;-4.5175,.0362,0;-2.7276,-2.0778,0;-2.2359,-1.6649,0;-2.6041,.383,0;-3.2088,.5988,0;-4.6812,-1.3737,0;-2.0627,-.2494,0;2.667,2.1419,0;1.801,1.6419,0;2.484,1.4589,0;.801,3.3739,0;1.667,3.8739,0;.984,4.0569,0;2.167,3.0079,0;-5.8823,.3785,0;-6.312,-.3734,0;.435,2.5079,0;-.8646,-2.007,0;

Duplicates DB08140_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p0.sdf

Formula	C₁₆H₂₃N₇
MW	313.4
InChIKey	FOESVLPZMGVWBM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.94938
PSA	104.06
MR	90.5558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.53951
PM7_Total_Energy_ev	-3577.99824
PM7_Electronic_Energy_ev	-28108.40049
PM7_Dipole_Debye	9.20659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	356.54
PM7_COSMO_Volue_cubic_ang	396.43
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.4834341206266934
OPENEYE_Name	5-[(4-aminocyclohexyl)amino]-7-(isopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILES	C(#N)c1cnn2c1nc(cc2NC(C)C)NC3CCC(CC3)N
Canonical_SMILES	CC(Nc1cc(N[C@@H]2CC[C@H](CC2)N)nc2n1ncc2C#N)C
InChI	1/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-
AuxInfo	1/1/N:14,15,8,9,10,11,5,1,2,16,3,12,13,7,6,4,17,21,18,22,23,19,20/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d3;;d5;s5;;;s8;s9;s8s9;s10s11;;;s14s15;t1;d2;s4d7;s4s6s18;s12;s6s16;s7s13;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s21;s21;s22;s23;/rC:3.0028,-2.2695,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.7176,-1.7557,0;-4.0246,-.0481,0;-2.7283,-1.5778,0;-3.0353,.1298,0;-4.3608,-.9899,0;-2.3821,-.6341,0;2.234,1.8919,0;1.234,3.6239,0;1.734,2.7579,0;3.3117,-3.2205,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-5.8801,-.1215,0;.868,2.2579,0;-.8653,-1.507,0;3.7858,-.5036,0;-.4337,.2487,0;-4.1503,-2.0063,0;-3.5455,-2.2251,0;-4.0268,.4519,0;-4.5175,.0362,0;-2.7276,-2.0778,0;-2.2359,-1.6649,0;-2.6041,.383,0;-3.2088,.5988,0;-4.6812,-1.3737,0;-2.0627,-.2494,0;2.667,2.1419,0;1.801,1.6419,0;2.484,1.4589,0;.801,3.3739,0;1.667,3.8739,0;.984,4.0569,0;2.167,3.0079,0;-5.8823,.3785,0;-6.312,-.3734,0;.435,2.5079,0;-.8646,-2.007,0;
Duplicates	DB08140_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p0.sdf