CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08140_p7 (7700)

Formula C₁₆H₂₄N₇

MW 314.41

InChIKey FOESVLPZMGVWBM-ICDMDLMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 1.53228

PSA 105.68

MR 91.8135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.75055

PM7_Total_Energy_ev -3584.93219

PM7_Electronic_Energy_ev -28511.04145

PM7_Dipole_Debye 25.49651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev -3.729

PM7_COSMO_Area_square_ang 356.84

PM7_COSMO_Volue_cubic_ang 401.26

PM7_Electron_Affinity_ev 3.729

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 7.136

PM7_Global_Hardness_ev 3.568

PM7_Global_Softness_ev 0.2802690582959641

PM7_Chemical_Potential_ev -7.297

PM7_Electronigativity_ev 7.297

PM7_Back_Donation_Energy_ev -0.892

PM7_Electrophilicity_ev 7.461632427130045

OPENEYE_Name [4-[[3-cyano-7-(isopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]ammonium

SMILES C(#N)c1cnn2c1nc(cc2NC(C)C)NC3CCC(CC3)[NH3+]

Canonical_SMILES CC(Nc1cc(N[C@@H]2CC[C@H](CC2)[NH3+])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)/p+1/fC16H24N7/h18,21H/q+1

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)/p+1/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:47nCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-5.632,.3126,0;-6.1282,-.5556,0;.435,2.5079,0;-.8646,-2.007,0;-6.3142,.1266,0;

Duplicates DB08140_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p7.sdf

Formula	C₁₆H₂₄N₇
MW	314.41
InChIKey	FOESVLPZMGVWBM-ICDMDLMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	1.53228
PSA	105.68
MR	91.8135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.75055
PM7_Total_Energy_ev	-3584.93219
PM7_Electronic_Energy_ev	-28511.04145
PM7_Dipole_Debye	25.49651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	-3.729
PM7_COSMO_Area_square_ang	356.84
PM7_COSMO_Volue_cubic_ang	401.26
PM7_Electron_Affinity_ev	3.729
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	7.136
PM7_Global_Hardness_ev	3.568
PM7_Global_Softness_ev	0.2802690582959641
PM7_Chemical_Potential_ev	-7.297
PM7_Electronigativity_ev	7.297
PM7_Back_Donation_Energy_ev	-0.892
PM7_Electrophilicity_ev	7.461632427130045
OPENEYE_Name	[4-[[3-cyano-7-(isopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]ammonium
SMILES	C(#N)c1cnn2c1nc(cc2NC(C)C)NC3CCC(CC3)[NH3+]
Canonical_SMILES	CC(Nc1cc(N[C@@H]2CC[C@H](CC2)[NH3+])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)/p+1/fC16H24N7/h18,21H/q+1
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)/p+1/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:47nCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-5.632,.3126,0;-6.1282,-.5556,0;.435,2.5079,0;-.8646,-2.007,0;-6.3142,.1266,0;
Duplicates	DB08140_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08140_p7.sdf