CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07280 (6693)

Formula C₂₃H₂₄N₆O

MW 400.48

InChIKey AINVOEOJEKKMKB-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.0694

PSA 80.4

MR 122.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.39148

PM7_Total_Energy_ev -4558.81398

PM7_Electronic_Energy_ev -38336.00416

PM7_Dipole_Debye 5.23948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.938

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 425.31

PM7_COSMO_Volue_cubic_ang 492.48

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 7.938

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 2.589612491349481

OPENEYE_Name 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholino-3-pyridyl)ethynyl]pyrimidin-4-amine

SMILES C(#Cc1c(c(ncn1)N)c2ccc(cc2)N(C)C)c3ccc(nc3)N4CCOCC4

Canonical_SMILES CN(c1ccc(cc1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1)C

InChI 1/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)/f/h24H2

InChI_3D 1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)

AuxInfo 1/1/N:22,23,1,3,4,5,6,7,2,8,18,19,20,21,9,10,11,13,15,12,16,14,17,28,24,25,26,29,27,30/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;;s1s3d9;s2;s4d5;d12s13;s6d7;s8;s14;;;s18;s19;;;s9d16;d10s12;s10d17;s16s18s19;s17;s15s22s23;s20s21;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s28;s28;/rC:1.7328,-.0038,0;2.5981,-.505,0;;3.4655,1.745,0;5.2005,1.7451,0;3.4654,2.7502,0;5.2004,2.7503,0;-.8675,.4975,0;.8675,1.5027,0;4.333,-2.5074,0;.8675,.4975,0;3.4634,-1.0063,0;4.333,1.2475,0;4.3331,-.5025,0;4.3329,3.2579,0;-.8675,1.5027,0;5.1985,-1.0036,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;3.4668,4.7579,0;5.1988,4.758,0;0,2.0104,0;3.459,-2.0112,0;5.2027,-2.0036,0;-1.735,2.0001,0;6.0638,-.5024,0;4.3328,4.2579,0;-3.479,3.0002,0;0,-.5,0;3.0329,1.4943,0;5.6332,1.4945,0;3.0317,2.9989,0;5.6342,2.999,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3351,-3.0074,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;3.2168,4.3249,0;3.7168,5.1909,0;3.0338,5.0079,0;4.9488,5.191,0;5.4489,4.325,0;5.6318,5.008,0;6.0631,-.0024,0;6.4971,-.7517,0;

Duplicates DB07280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07280.sdf

Formula	C₂₃H₂₄N₆O
MW	400.48
InChIKey	AINVOEOJEKKMKB-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.0694
PSA	80.4
MR	122.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.39148
PM7_Total_Energy_ev	-4558.81398
PM7_Electronic_Energy_ev	-38336.00416
PM7_Dipole_Debye	5.23948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.938
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	425.31
PM7_COSMO_Volue_cubic_ang	492.48
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	7.938
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	2.589612491349481
OPENEYE_Name	5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholino-3-pyridyl)ethynyl]pyrimidin-4-amine
SMILES	C(#Cc1c(c(ncn1)N)c2ccc(cc2)N(C)C)c3ccc(nc3)N4CCOCC4
Canonical_SMILES	CN(c1ccc(cc1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1)C
InChI	1/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)/f/h24H2
InChI_3D	1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
AuxInfo	1/1/N:22,23,1,3,4,5,6,7,2,8,18,19,20,21,9,10,11,13,15,12,16,14,17,28,24,25,26,29,27,30/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;;s1s3d9;s2;s4d5;d12s13;s6d7;s8;s14;;;s18;s19;;;s9d16;d10s12;s10d17;s16s18s19;s17;s15s22s23;s20s21;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s28;s28;/rC:1.7328,-.0038,0;2.5981,-.505,0;;3.4655,1.745,0;5.2005,1.7451,0;3.4654,2.7502,0;5.2004,2.7503,0;-.8675,.4975,0;.8675,1.5027,0;4.333,-2.5074,0;.8675,.4975,0;3.4634,-1.0063,0;4.333,1.2475,0;4.3331,-.5025,0;4.3329,3.2579,0;-.8675,1.5027,0;5.1985,-1.0036,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;3.4668,4.7579,0;5.1988,4.758,0;0,2.0104,0;3.459,-2.0112,0;5.2027,-2.0036,0;-1.735,2.0001,0;6.0638,-.5024,0;4.3328,4.2579,0;-3.479,3.0002,0;0,-.5,0;3.0329,1.4943,0;5.6332,1.4945,0;3.0317,2.9989,0;5.6342,2.999,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3351,-3.0074,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;3.2168,4.3249,0;3.7168,5.1909,0;3.0338,5.0079,0;4.9488,5.191,0;5.4489,4.325,0;5.6318,5.008,0;6.0631,-.0024,0;6.4971,-.7517,0;
Duplicates	DB07280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07280.sdf