CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15976 (12693)

Formula C₁₆H₂₂N₄O₄

MW 334.37

InChIKey WSWJIZXMAUYHOE-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.4366

PSA 114.74

MR 90.4688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.53708

PM7_Total_Energy_ev -4186.65466

PM7_Electronic_Energy_ev -31800.71922

PM7_Dipole_Debye 2.30212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 360.15

PM7_COSMO_Volue_cubic_ang 402.61

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 2.2040028293345406

OPENEYE_Name 5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine

SMILES c1c(cc(c(c1OC)OCCOC)OC)Cc2cnc(nc2N)N

Canonical_SMILES COCCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N

InChI 1/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)/f/h17-18H2

InChI_3D 1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)

AuxInfo 1/1/N:13,11,12,16,15,14,1,2,3,4,5,6,7,8,9,10,19,20,17,18,24,21,22,23/E:(2,3)(7,8)(12,13)(22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;;s15;s3d10;d9s10;s9;s10;s6s11;s7s12;s8s15;s13s16;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-7.8025,-.516,0;-.8653,-.5012,0;-5.2024,-2.0124,0;-6.0691,-1.5136,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;-6.9358,-1.0148,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-.4337,1.2538,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-7.5531,-.0826,0;-8.0519,-.9493,0;-8.2359,-.2666,0;-.6147,-.9339,0;-1.1159,-.0685,0;-5.4518,-2.4458,0;-4.953,-1.579,0;-5.8197,-1.0802,0;-6.3185,-1.947,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB15976

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15976.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15976.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15976.sdf

Formula	C₁₆H₂₂N₄O₄
MW	334.37
InChIKey	WSWJIZXMAUYHOE-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.4366
PSA	114.74
MR	90.4688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.53708
PM7_Total_Energy_ev	-4186.65466
PM7_Electronic_Energy_ev	-31800.71922
PM7_Dipole_Debye	2.30212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	360.15
PM7_COSMO_Volue_cubic_ang	402.61
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	2.2040028293345406
OPENEYE_Name	5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILES	c1c(cc(c(c1OC)OCCOC)OC)Cc2cnc(nc2N)N
Canonical_SMILES	COCCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N
InChI	1/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)/f/h17-18H2
InChI_3D	1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
AuxInfo	1/1/N:13,11,12,16,15,14,1,2,3,4,5,6,7,8,9,10,19,20,17,18,24,21,22,23/E:(2,3)(7,8)(12,13)(22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;;s4s5;;s15;s3d10;d9s10;s9;s10;s6s11;s7s12;s8s15;s13s16;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3295,.4965,0;-1.7237,-4.0025,0;-7.8025,-.516,0;-.8653,-.5012,0;-5.2024,-2.0124,0;-6.0691,-1.5136,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;-6.9358,-1.0148,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-.4337,1.2538,0;-3.8295,.4957,0;-4.8295,.4973,0;-4.3287,.9965,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-7.5531,-.0826,0;-8.0519,-.9493,0;-8.2359,-.2666,0;-.6147,-.9339,0;-1.1159,-.0685,0;-5.4518,-2.4458,0;-4.953,-1.579,0;-5.8197,-1.0802,0;-6.3185,-1.947,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB15976
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15976.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15976.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15976.sdf