CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07765 (7246)

Formula C₂₂H₂₆N₈O₃

MW 450.5

InChIKey UKCFUFHREWUXJJ-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.67

logP 2.3461

PSA 153.45

MR 127.649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.57045

PM7_Total_Energy_ev -5427.79859

PM7_Electronic_Energy_ev -47673.40633

PM7_Dipole_Debye 7.53375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 444.22

PM7_COSMO_Volue_cubic_ang 521.91

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 3.6395135174845725

OPENEYE_Name methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]piperidine-4-carboxylate

SMILES c1cc(ccc1C(=O)N2CCC(CC2)C(=O)OC)N(C)Cc3cnc4c(n3)c(nc(n4)N)N

Canonical_SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C

InChI 1/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)/f/h23-24H2

InChI_3D 1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)

AuxInfo 1/1/N:20,21,1,2,3,4,15,16,17,18,5,22,6,19,9,8,7,11,10,13,14,12,28,29,23,24,26,25,30,27,31,32,33/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s15;s16;s14s15s16;;;s9;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s20s22;d13;d14;s14s21;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;s28;s29;s29;/rC:-2.5946,-3.5166,0;-.8596,-3.5141,0;-2.596,-2.5114,0;-.861,-2.5089,0;0,1.0057,0;-1.7264,-4.0129,0;1.7371,0,0;-1.7292,-2.0025,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7239,-5.7629,0;-6.0529,-6.972,0;-3.4635,-7.7731,0;-4.3331,-6.2717,0;-2.5937,-7.2692,0;-3.4633,-5.7679,0;-4.3288,-7.2718,0;-2.5974,-.5037,0;-7.3824,-5.8618,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-2.5892,-6.2641,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-.8571,-6.2616,0;-6.6939,-7.7396,0;-6.3972,-6.0331,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-3.7851,-8.1559,0;-3.1419,-8.1559,0;-4.5053,-5.8023,0;-4.8252,-6.3602,0;-2.4229,-7.7392,0;-2.1011,-7.1836,0;-3.144,-5.3832,0;-3.786,-5.386,0;-4.4996,-7.7417,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-7.2968,-5.3692,0;-7.4681,-6.3544,0;-7.875,-5.7762,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates DB07765

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07765.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07765.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07765.sdf

Formula	C₂₂H₂₆N₈O₃
MW	450.5
InChIKey	UKCFUFHREWUXJJ-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.67
logP	2.3461
PSA	153.45
MR	127.649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.57045
PM7_Total_Energy_ev	-5427.79859
PM7_Electronic_Energy_ev	-47673.40633
PM7_Dipole_Debye	7.53375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	444.22
PM7_COSMO_Volue_cubic_ang	521.91
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	3.6395135174845725
OPENEYE_Name	methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]piperidine-4-carboxylate
SMILES	c1cc(ccc1C(=O)N2CCC(CC2)C(=O)OC)N(C)Cc3cnc4c(n3)c(nc(n4)N)N
Canonical_SMILES	COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
InChI	1/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)/f/h23-24H2
InChI_3D	1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
AuxInfo	1/1/N:20,21,1,2,3,4,15,16,17,18,5,22,6,19,9,8,7,11,10,13,14,12,28,29,23,24,26,25,30,27,31,32,33/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s15;s16;s14s15s16;;;s9;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s20s22;d13;d14;s14s21;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;s28;s29;s29;/rC:-2.5946,-3.5166,0;-.8596,-3.5141,0;-2.596,-2.5114,0;-.861,-2.5089,0;0,1.0057,0;-1.7264,-4.0129,0;1.7371,0,0;-1.7292,-2.0025,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7239,-5.7629,0;-6.0529,-6.972,0;-3.4635,-7.7731,0;-4.3331,-6.2717,0;-2.5937,-7.2692,0;-3.4633,-5.7679,0;-4.3288,-7.2718,0;-2.5974,-.5037,0;-7.3824,-5.8618,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-2.5892,-6.2641,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-.8571,-6.2616,0;-6.6939,-7.7396,0;-6.3972,-6.0331,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-3.7851,-8.1559,0;-3.1419,-8.1559,0;-4.5053,-5.8023,0;-4.8252,-6.3602,0;-2.4229,-7.7392,0;-2.1011,-7.1836,0;-3.144,-5.3832,0;-3.786,-5.386,0;-4.4996,-7.7417,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-7.2968,-5.3692,0;-7.4681,-6.3544,0;-7.875,-5.7762,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	DB07765
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07765.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07765.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07765.sdf