CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12512 (10277)

Formula C₂₂H₂₆N₆O₂

MW 406.49

InChIKey VKHVAUKFLBBZFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.6577

PSA 90.37

MR 116.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.95634

PM7_Total_Energy_ev -4757.96894

PM7_Electronic_Energy_ev -41358.25239

PM7_Dipole_Debye 3.71807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 437.68

PM7_COSMO_Volue_cubic_ang 496.64

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.739796511627907

OPENEYE_Name 3-(4-methoxy-2-methyl-phenyl)-2,5-dimethyl-~{N}-[(1~{S})-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1cc(cc(c1c2c(nn3c2nc(cc3NC(c4nc(no4)C)CC)C)C)C)OC

Canonical_SMILES COc1ccc(c(c1)C)c1c(C)nn2c1nc(C)cc2N[C@H](c1onc(n1)C)CC

InChI 1/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3

InChI_3D 1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1

AuxInfo 1/0/N:19,15,18,16,17,20,21,2,1,3,12,6,14,8,10,7,4,22,13,5,9,11,26,24,28,23,25,27,30,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;s5;d5;;;;d12;s12;s6;s8;s10;s14;;;s19;s11s21;d8;s10d11;d10;s9d14;s9s13s23;s13s22;s11s25;s7s20;s1;s2;s3;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s28;/rC:3.9815,-2.4746,0;4.2921,-3.4306,0;2.642,-3.9667,0;3.0028,-2.2695,0;2.6938,-1.3184,0;2.3314,-3.0107,0;3.6239,-4.1815,0;3.2858,-.5036,0;1.736,-1.0071,0;-1.9451,3.7113,0;-.8641,2.5079,0;;.868,.5079,0;0,-1.0058,0;1.3536,-2.8013,0;4.2858,-.5035,0;-2.3503,4.6255,0;-.8653,-1.507,0;1.002,3.74,0;3.2637,-5.8757,0;.502,2.8739,0;.002,2.0079,0;2.6938,.311,0;-.9656,3.5027,0;-2.4483,2.8453,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-1.7767,2.0982,0;3.9329,-5.1326,0;4.3156,-2.1026,0;4.7815,-3.5332,0;2.3063,-4.3372,0;-.4337,.2487,0;1.2489,-3.2902,0;1.4583,-2.3124,0;.8647,-2.6966,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;-1.8932,4.8281,0;-2.8074,4.4229,0;-2.553,5.0826,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;.569,3.99,0;1.252,4.173,0;1.435,3.49,0;3.6353,-6.2103,0;2.9291,-6.2472,0;2.8922,-5.5411,0;.935,2.6239,0;.069,3.1239,0;-.248,1.5749,0;1.301,1.7579,0;

Duplicates DB12512

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12512.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12512.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12512.sdf

Formula	C₂₂H₂₆N₆O₂
MW	406.49
InChIKey	VKHVAUKFLBBZFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.6577
PSA	90.37
MR	116.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.95634
PM7_Total_Energy_ev	-4757.96894
PM7_Electronic_Energy_ev	-41358.25239
PM7_Dipole_Debye	3.71807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	437.68
PM7_COSMO_Volue_cubic_ang	496.64
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.739796511627907
OPENEYE_Name	3-(4-methoxy-2-methyl-phenyl)-2,5-dimethyl-~{N}-[(1~{S})-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1cc(cc(c1c2c(nn3c2nc(cc3NC(c4nc(no4)C)CC)C)C)C)OC
Canonical_SMILES	COc1ccc(c(c1)C)c1c(C)nn2c1nc(C)cc2N[C@H](c1onc(n1)C)CC
InChI	1/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3
InChI_3D	1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1
AuxInfo	1/0/N:19,15,18,16,17,20,21,2,1,3,12,6,14,8,10,7,4,22,13,5,9,11,26,24,28,23,25,27,30,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;s5;d5;;;;d12;s12;s6;s8;s10;s14;;;s19;s11s21;d8;s10d11;d10;s9d14;s9s13s23;s13s22;s11s25;s7s20;s1;s2;s3;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s28;/rC:3.9815,-2.4746,0;4.2921,-3.4306,0;2.642,-3.9667,0;3.0028,-2.2695,0;2.6938,-1.3184,0;2.3314,-3.0107,0;3.6239,-4.1815,0;3.2858,-.5036,0;1.736,-1.0071,0;-1.9451,3.7113,0;-.8641,2.5079,0;;.868,.5079,0;0,-1.0058,0;1.3536,-2.8013,0;4.2858,-.5035,0;-2.3503,4.6255,0;-.8653,-1.507,0;1.002,3.74,0;3.2637,-5.8757,0;.502,2.8739,0;.002,2.0079,0;2.6938,.311,0;-.9656,3.5027,0;-2.4483,2.8453,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-1.7767,2.0982,0;3.9329,-5.1326,0;4.3156,-2.1026,0;4.7815,-3.5332,0;2.3063,-4.3372,0;-.4337,.2487,0;1.2489,-3.2902,0;1.4583,-2.3124,0;.8647,-2.6966,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;-1.8932,4.8281,0;-2.8074,4.4229,0;-2.553,5.0826,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;.569,3.99,0;1.252,4.173,0;1.435,3.49,0;3.6353,-6.2103,0;2.9291,-6.2472,0;2.8922,-5.5411,0;.935,2.6239,0;.069,3.1239,0;-.248,1.5749,0;1.301,1.7579,0;
Duplicates	DB12512
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12512.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12512.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12512.sdf