CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08353 (7944)

Formula C₁₉H₂₁N₇

MW 347.42

InChIKey NCVMTHVSAJMOPI-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.87778

PSA 90.93

MR 101.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.70651

PM7_Total_Energy_ev -3918.52623

PM7_Electronic_Energy_ev -31294.03933

PM7_Dipole_Debye 7.35737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 384.43

PM7_COSMO_Volue_cubic_ang 420.05

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 3.14641934679631

OPENEYE_Name 4-anilino-2-(cyclohexylmethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

SMILES C(#N)c1cnn2c1nc(nc2Nc3ccccc3)NCC4CCCCC4

Canonical_SMILES N#Cc1cnn2c1nc(NCC1CCCCC1)nc2Nc1ccccc1

InChI 1/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)/f/h21,23H

InChI_3D 1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)

AuxInfo 1/1/N:13,2,14,15,3,4,16,17,5,6,1,19,7,18,8,9,10,11,12,20,26,21,25,22,23,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1s7;d5s6;d8;;;;s13;s13;s14;s15;s16s17;s18;t1;d7;s10d11;s11d12;s10s12s21;s9s12;s11s19;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s25;s26;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;3.2858,-.5036,0;2.6938,.311,0;.0011,-3.0032,0;1.736,0,0;;.868,-1.5037,0;-5.2252,-.5372,0;-4.5854,.2313,0;-4.885,-1.4776,0;-3.5953,.0577,0;-3.8949,-1.6512,0;-3.245,-.8844,0;-1.732,-.005,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-.8675,.4975,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;3.7858,-.5036,0;-5.6582,-.7872,0;-5.5473,-.1548,0;-5.0191,.4801,0;-4.4153,.7015,0;-4.885,-1.9776,0;-5.3775,-1.5639,0;-3.5967,.5577,0;-3.1033,.1469,0;-3.4627,-1.9025,0;-4.0664,-2.1209,0;-2.924,-1.2678,0;-1.9833,.4272,0;-1.4808,-.4373,0;1.3003,-2.7539,0;-.8689,.9975,0;

Duplicates DB08353

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08353.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08353.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08353.sdf

Formula	C₁₉H₂₁N₇
MW	347.42
InChIKey	NCVMTHVSAJMOPI-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.87778
PSA	90.93
MR	101.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.70651
PM7_Total_Energy_ev	-3918.52623
PM7_Electronic_Energy_ev	-31294.03933
PM7_Dipole_Debye	7.35737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	384.43
PM7_COSMO_Volue_cubic_ang	420.05
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	3.14641934679631
OPENEYE_Name	4-anilino-2-(cyclohexylmethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES	C(#N)c1cnn2c1nc(nc2Nc3ccccc3)NCC4CCCCC4
Canonical_SMILES	N#Cc1cnn2c1nc(NCC1CCCCC1)nc2Nc1ccccc1
InChI	1/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)/f/h21,23H
InChI_3D	1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)
AuxInfo	1/1/N:13,2,14,15,3,4,16,17,5,6,1,19,7,18,8,9,10,11,12,20,26,21,25,22,23,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1s7;d5s6;d8;;;;s13;s13;s14;s15;s16s17;s18;t1;d7;s10d11;s11d12;s10s12s21;s9s12;s11s19;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s25;s26;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;3.2858,-.5036,0;2.6938,.311,0;.0011,-3.0032,0;1.736,0,0;;.868,-1.5037,0;-5.2252,-.5372,0;-4.5854,.2313,0;-4.885,-1.4776,0;-3.5953,.0577,0;-3.8949,-1.6512,0;-3.245,-.8844,0;-1.732,-.005,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-.8675,.4975,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;3.7858,-.5036,0;-5.6582,-.7872,0;-5.5473,-.1548,0;-5.0191,.4801,0;-4.4153,.7015,0;-4.885,-1.9776,0;-5.3775,-1.5639,0;-3.5967,.5577,0;-3.1033,.1469,0;-3.4627,-1.9025,0;-4.0664,-2.1209,0;-2.924,-1.2678,0;-1.9833,.4272,0;-1.4808,-.4373,0;1.3003,-2.7539,0;-.8689,.9975,0;
Duplicates	DB08353
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08353.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08353.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08353.sdf