CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08539 (8150)

Formula C₂₁H₁₉N₅

MW 341.41

InChIKey CCDIUVLNHCGSMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.3538

PSA 55.11

MR 102.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.4059

PM7_Total_Energy_ev -3763.44247

PM7_Electronic_Energy_ev -29783.60026

PM7_Dipole_Debye 3.52558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 379.47

PM7_COSMO_Volue_cubic_ang 419.48

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.7953026781202626

OPENEYE_Name 3-cyclopropyl-5-phenyl-~{N}-(3-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1ccc(cc1)c2cc(n3c(n2)c(cn3)C4CC4)NCc5cccnc5

Canonical_SMILES c1ccc(cc1)c1cc(NCc2cccnc2)n2c(n1)c(cn2)C1CC1

InChI 1/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2

InChI_3D 1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,18,19,8,15,10,21,9,13,20,11,12,16,17,14,22,26,23,24,25/E:(2,3)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s9;s7d10;d12;;s11s15;d15;;s18;s12s18s19;s13;d8s10;d9;s14d16;s14s17s23;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s19;s19;s20;s21;s21;s26;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-2.599,2.5054,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7308,2.0091,0;-2.6005,3.5106,0;3.2858,-.5036,0;-.8655,3.5131,0;-.8653,-1.507,0;2.6938,-1.3184,0;-.864,2.5079,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;2.1185,-2.7404,0;2.9663,-3.2707,0;3.0028,-2.2695,0;.002,2.0079,0;-1.7337,4.0195,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-3.0313,2.2541,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7301,1.5091,0;-3.0346,3.7587,0;3.7858,-.5036,0;-.4321,3.7624,0;-.4337,.2487,0;1.7839,-3.112,0;1.8105,-2.3465,0;3.4553,-3.3752,0;2.7786,-3.7341,0;3.498,-2.2003,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;

Duplicates DB08539

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08539.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08539.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08539.sdf

Formula	C₂₁H₁₉N₅
MW	341.41
InChIKey	CCDIUVLNHCGSMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.3538
PSA	55.11
MR	102.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.4059
PM7_Total_Energy_ev	-3763.44247
PM7_Electronic_Energy_ev	-29783.60026
PM7_Dipole_Debye	3.52558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	379.47
PM7_COSMO_Volue_cubic_ang	419.48
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.7953026781202626
OPENEYE_Name	3-cyclopropyl-5-phenyl-~{N}-(3-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1ccc(cc1)c2cc(n3c(n2)c(cn3)C4CC4)NCc5cccnc5
Canonical_SMILES	c1ccc(cc1)c1cc(NCc2cccnc2)n2c(n1)c(cn2)C1CC1
InChI	1/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
InChI_3D	1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,18,19,8,15,10,21,9,13,20,11,12,16,17,14,22,26,23,24,25/E:(2,3)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s9;s7d10;d12;;s11s15;d15;;s18;s12s18s19;s13;d8s10;d9;s14d16;s14s17s23;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s19;s19;s20;s21;s21;s26;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-2.599,2.5054,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7308,2.0091,0;-2.6005,3.5106,0;3.2858,-.5036,0;-.8655,3.5131,0;-.8653,-1.507,0;2.6938,-1.3184,0;-.864,2.5079,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;2.1185,-2.7404,0;2.9663,-3.2707,0;3.0028,-2.2695,0;.002,2.0079,0;-1.7337,4.0195,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-3.0313,2.2541,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7301,1.5091,0;-3.0346,3.7587,0;3.7858,-.5036,0;-.4321,3.7624,0;-.4337,.2487,0;1.7839,-3.112,0;1.8105,-2.3465,0;3.4553,-3.3752,0;2.7786,-3.7341,0;3.498,-2.2003,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;
Duplicates	DB08539
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08539.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08539.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08539.sdf