CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07142 (6521)

Formula C₂₄H₂₆N₄O

MW 386.5

InChIKey ATFDKOLABYIYCC-NBNNRKRINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 4.89

logP 5.5594

PSA 87.05

MR 119.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.15543

PM7_Total_Energy_ev -4338.22211

PM7_Electronic_Energy_ev -37133.91764

PM7_Dipole_Debye 2.53522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 430.86

PM7_COSMO_Volue_cubic_ang 492.28

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.3244466514992417

OPENEYE_Name 5-[(3~{R})-3-[3-(3,5-dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

SMILES C(#CC(c1cc(cc(c1)OC)c2cc(cc(c2)C)C)C)c3c(nc(nc3N)N)C

Canonical_SMILES COc1cc(cc(c1)c1cc(C)cc(c1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C

InChI 1/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/f/h25-26H2

InChI_3D 1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1

AuxInfo 1/1/N:19,20,22,21,23,2,1,7,3,4,5,8,6,12,13,24,16,14,10,11,15,9,17,18,27,28,25,26,29/E:(1,2)(9,10)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;;;s1;d3s4;d5s6s10;s3d7;d4s7;s5d8;d6s8;d9;s9;;s12;s13;s16;;;s2s14s22;s16d18;d17s18;s17;s18;s15s23;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s27;s28;s28;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-2.0988,-5.8367,0;-3.6014,-4.9691,0;-2.5924,-3.2364,0;-1.0897,-4.104,0;-3.6016,-6.7041,0;-1.0896,-2.369,0;;-2.5962,-4.9692,0;-2.0949,-4.1039,0;-2.5964,-6.7042,0;-4.1092,-5.8366,0;-2.0948,-2.3689,0;-.582,-3.2365,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.0952,-7.5695,0;-5.1092,-5.8365,0;-.8675,1.5026,0;-3.0972,-.6383,0;.918,-4.1027,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;.418,-3.2366,0;-1.5988,-5.8368,0;-3.8501,-4.5354,0;-3.0924,-3.2364,0;-.841,-4.5378,0;-3.8503,-7.1379,0;-.8409,-1.9353,0;-2.5278,-7.8201,0;-1.6625,-7.3189,0;-1.8446,-8.0022,0;-5.1092,-5.3365,0;-5.1092,-6.3365,0;-5.6092,-5.8365,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;.4849,-4.3526,0;1.351,-3.8527,0;1.1679,-4.5357,0;-3.0287,-1.7542,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB07142

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07142.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07142.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07142.sdf

Formula	C₂₄H₂₆N₄O
MW	386.5
InChIKey	ATFDKOLABYIYCC-NBNNRKRINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	4.89
logP	5.5594
PSA	87.05
MR	119.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.15543
PM7_Total_Energy_ev	-4338.22211
PM7_Electronic_Energy_ev	-37133.91764
PM7_Dipole_Debye	2.53522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	430.86
PM7_COSMO_Volue_cubic_ang	492.28
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.3244466514992417
OPENEYE_Name	5-[(3~{R})-3-[3-(3,5-dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
SMILES	C(#CC(c1cc(cc(c1)OC)c2cc(cc(c2)C)C)C)c3c(nc(nc3N)N)C
Canonical_SMILES	COc1cc(cc(c1)c1cc(C)cc(c1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C
InChI	1/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/f/h25-26H2
InChI_3D	1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
AuxInfo	1/1/N:19,20,22,21,23,2,1,7,3,4,5,8,6,12,13,24,16,14,10,11,15,9,17,18,27,28,25,26,29/E:(1,2)(9,10)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;;;s1;d3s4;d5s6s10;s3d7;d4s7;s5d8;d6s8;d9;s9;;s12;s13;s16;;;s2s14s22;s16d18;d17s18;s17;s18;s15s23;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s27;s28;s28;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-2.0988,-5.8367,0;-3.6014,-4.9691,0;-2.5924,-3.2364,0;-1.0897,-4.104,0;-3.6016,-6.7041,0;-1.0896,-2.369,0;;-2.5962,-4.9692,0;-2.0949,-4.1039,0;-2.5964,-6.7042,0;-4.1092,-5.8366,0;-2.0948,-2.3689,0;-.582,-3.2365,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.0952,-7.5695,0;-5.1092,-5.8365,0;-.8675,1.5026,0;-3.0972,-.6383,0;.918,-4.1027,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;.418,-3.2366,0;-1.5988,-5.8368,0;-3.8501,-4.5354,0;-3.0924,-3.2364,0;-.841,-4.5378,0;-3.8503,-7.1379,0;-.8409,-1.9353,0;-2.5278,-7.8201,0;-1.6625,-7.3189,0;-1.8446,-8.0022,0;-5.1092,-5.3365,0;-5.1092,-6.3365,0;-5.6092,-5.8365,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;.4849,-4.3526,0;1.351,-3.8527,0;1.1679,-4.5357,0;-3.0287,-1.7542,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB07142
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07142.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07142.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07142.sdf