CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07153 (6537)

Formula C₁₉H₂₄N₄O₃

MW 356.42

InChIKey FJNFXXGWYVMQNA-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.4669

PSA 105.51

MR 102.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.47812

PM7_Total_Energy_ev -4286.45399

PM7_Electronic_Energy_ev -34617.85806

PM7_Dipole_Debye 2.20812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 385.01

PM7_COSMO_Volue_cubic_ang 442.57

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.281420242055753

OPENEYE_Name 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine

SMILES C(#CC(c1cc(c(c(c1)OC)OC)OC)(C)C)c2c(nc(nc2N)N)C

Canonical_SMILES COc1c(OC)cc(cc1OC)C(C#Cc1c(C)nc(nc1N)N)(C)C

InChI 1/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)/f/h20-21H2

InChI_3D 1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)

AuxInfo 1/1/N:13,14,15,16,17,18,1,2,3,4,10,6,5,7,8,9,11,12,19,22,23,20,21,24,25,26/E:(2,3)(4,5)(9,10)(14,15)(24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;d3s4;s3;d4;d7s8;d5;s5;;s10;;;;;;s2s6s14s15;s10d12;d11s12;s11;s12;s7s16;s8s17;s9s18;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;s23;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-3.457,-3.0048,0;-4.3266,-1.5035,0;;-3.4613,-2.0048,0;-4.3269,-3.5086,0;-5.1965,-2.0073,0;-5.201,-3.0124,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.0948,-2.3689,0;-3.0972,-.6383,0;-3.4544,-5.0048,0;-6.0601,-.5059,0;-6.0649,-4.5136,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.3225,-4.5086,0;-6.0617,-1.5059,0;-6.0663,-3.5136,0;-3.0233,-3.2536,0;-4.3266,-1.0035,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.6621,-2.1183,0;-2.5275,-2.6195,0;-1.8442,-2.8016,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;-3.2062,-4.5708,0;-3.7025,-5.4389,0;-3.0203,-5.253,0;-5.5601,-.5067,0;-6.5601,-.5051,0;-6.0593,-.0059,0;-5.5649,-4.5129,0;-6.5649,-4.5143,0;-6.0643,-5.0136,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB07153

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07153.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07153.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07153.sdf

Formula	C₁₉H₂₄N₄O₃
MW	356.42
InChIKey	FJNFXXGWYVMQNA-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.4669
PSA	105.51
MR	102.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.47812
PM7_Total_Energy_ev	-4286.45399
PM7_Electronic_Energy_ev	-34617.85806
PM7_Dipole_Debye	2.20812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	385.01
PM7_COSMO_Volue_cubic_ang	442.57
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.281420242055753
OPENEYE_Name	6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILES	C(#CC(c1cc(c(c(c1)OC)OC)OC)(C)C)c2c(nc(nc2N)N)C
Canonical_SMILES	COc1c(OC)cc(cc1OC)C(C#Cc1c(C)nc(nc1N)N)(C)C
InChI	1/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)/f/h20-21H2
InChI_3D	1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
AuxInfo	1/1/N:13,14,15,16,17,18,1,2,3,4,10,6,5,7,8,9,11,12,19,22,23,20,21,24,25,26/E:(2,3)(4,5)(9,10)(14,15)(24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;d3s4;s3;d4;d7s8;d5;s5;;s10;;;;;;s2s6s14s15;s10d12;d11s12;s11;s12;s7s16;s8s17;s9s18;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;s23;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-3.457,-3.0048,0;-4.3266,-1.5035,0;;-3.4613,-2.0048,0;-4.3269,-3.5086,0;-5.1965,-2.0073,0;-5.201,-3.0124,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.0948,-2.3689,0;-3.0972,-.6383,0;-3.4544,-5.0048,0;-6.0601,-.5059,0;-6.0649,-4.5136,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.3225,-4.5086,0;-6.0617,-1.5059,0;-6.0663,-3.5136,0;-3.0233,-3.2536,0;-4.3266,-1.0035,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.6621,-2.1183,0;-2.5275,-2.6195,0;-1.8442,-2.8016,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;-3.2062,-4.5708,0;-3.7025,-5.4389,0;-3.0203,-5.253,0;-5.5601,-.5067,0;-6.5601,-.5051,0;-6.0593,-.0059,0;-5.5649,-4.5129,0;-6.5649,-4.5143,0;-6.0643,-5.0136,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB07153
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07153.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07153.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07153.sdf