CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199065_p7 (2542009)

Formula C₁₆H₂₆N₅

MW 288.42

InChIKey VYKCLMALANGCDF-GWXYQRDCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.2808

PSA 69.86

MR 87.5658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.84485

PM7_Total_Energy_ev -3239.54355

PM7_Electronic_Energy_ev -26319.64687

PM7_Dipole_Debye 26.8011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.01

PM7_LUMO_Energy_ev -3.895

PM7_COSMO_Area_square_ang 332.74

PM7_COSMO_Volue_cubic_ang 379.47

PM7_Electron_Affinity_ev 3.895

PM7_Ionization_Energy_ev 11.01

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -7.4525

PM7_Electronigativity_ev 7.4525

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 7.806009311314125

OPENEYE_Name [(1~{S},3~{S})-3-[[5-(1-ethylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ammonium

SMILES c1cnn2c1nc(cc2NC3CCC(C3)[NH3+])C(CC)CC

Canonical_SMILES CCC(c1cc(N[C@H]2CC[C@@H](C2)[NH3+])n2c(n1)ccn2)CC

InChI 1/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/p+1/fC16H26N5/h17H/q+1

InChI_3D 1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:12,13,14,15,7,8,1,2,9,4,16,10,11,6,3,5,20,17,21,18,19/E:(1,2)(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s4;;s7;;s7s9;s8s9;;;s12;s13;s6s14s15;d2;s3d6;s3s5s17;s10;s5s11;s1;s2;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s20;s20;s21;s20;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;.0023,3.6255,0;.5914,2.8157,0;-.9506,2.3131,0;-.9508,3.3176,0;.002,2.0079,0;-2.5167,-.1523,0;-.5119,-3.6136,0;-2.0155,-1.0176,0;-1.0131,-2.7482,0;-1.5143,-1.8829,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-2.6913,3.1353,0;.868,1.5079,0;2.8483,-1.7939,0;3.7858,-.5036,0;-.4337,.2487,0;-.2007,4.0825,0;.4353,3.8755,0;.9631,3.1502,0;.9626,2.4808,0;-1.0532,1.8238,0;-1.4479,2.3646,0;-1.0543,3.8068,0;-.2005,1.5507,0;-2.0841,.0983,0;-2.9494,-.4029,0;-2.7674,.2804,0;-.9446,-3.8642,0;-.0792,-3.363,0;-.2613,-4.0462,0;-2.4482,-1.2682,0;-1.5829,-.767,0;-.5804,-2.4976,0;-1.4458,-2.9989,0;-1.947,-2.1335,0;-2.7434,3.6326,0;-2.6392,2.638,0;1.301,1.7579,0;-3.1886,3.0832,0;

Duplicates CHEMBL5199065_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p7.sdf

Formula	C₁₆H₂₆N₅
MW	288.42
InChIKey	VYKCLMALANGCDF-GWXYQRDCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.2808
PSA	69.86
MR	87.5658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.84485
PM7_Total_Energy_ev	-3239.54355
PM7_Electronic_Energy_ev	-26319.64687
PM7_Dipole_Debye	26.8011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.01
PM7_LUMO_Energy_ev	-3.895
PM7_COSMO_Area_square_ang	332.74
PM7_COSMO_Volue_cubic_ang	379.47
PM7_Electron_Affinity_ev	3.895
PM7_Ionization_Energy_ev	11.01
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-7.4525
PM7_Electronigativity_ev	7.4525
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	7.806009311314125
OPENEYE_Name	[(1~{S},3~{S})-3-[[5-(1-ethylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ammonium
SMILES	c1cnn2c1nc(cc2NC3CCC(C3)[NH3+])C(CC)CC
Canonical_SMILES	CCC(c1cc(N[C@H]2CC[C@@H](C2)[NH3+])n2c(n1)ccn2)CC
InChI	1/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/p+1/fC16H26N5/h17H/q+1
InChI_3D	1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:12,13,14,15,7,8,1,2,9,4,16,10,11,6,3,5,20,17,21,18,19/E:(1,2)(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s4;;s7;;s7s9;s8s9;;;s12;s13;s6s14s15;d2;s3d6;s3s5s17;s10;s5s11;s1;s2;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s20;s20;s21;s20;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;.0023,3.6255,0;.5914,2.8157,0;-.9506,2.3131,0;-.9508,3.3176,0;.002,2.0079,0;-2.5167,-.1523,0;-.5119,-3.6136,0;-2.0155,-1.0176,0;-1.0131,-2.7482,0;-1.5143,-1.8829,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-2.6913,3.1353,0;.868,1.5079,0;2.8483,-1.7939,0;3.7858,-.5036,0;-.4337,.2487,0;-.2007,4.0825,0;.4353,3.8755,0;.9631,3.1502,0;.9626,2.4808,0;-1.0532,1.8238,0;-1.4479,2.3646,0;-1.0543,3.8068,0;-.2005,1.5507,0;-2.0841,.0983,0;-2.9494,-.4029,0;-2.7674,.2804,0;-.9446,-3.8642,0;-.0792,-3.363,0;-.2613,-4.0462,0;-2.4482,-1.2682,0;-1.5829,-.767,0;-.5804,-2.4976,0;-1.4458,-2.9989,0;-1.947,-2.1335,0;-2.7434,3.6326,0;-2.6392,2.638,0;1.301,1.7579,0;-3.1886,3.0832,0;
Duplicates	CHEMBL5199065_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p7.sdf