CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00563_s0_p0_t1 (608)

Formula C₂₀H₂₀N₈O₅

MW 452.43

InChIKey FBOZXECLQNJBKD-HJIKZSQYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP 0.15

logP 1.8217

PSA 210.54

MR 118.399

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.84155

PM7_Total_Energy_ev -5693.33398

PM7_Electronic_Energy_ev -44879.91398

PM7_Dipole_Debye 70.1211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.881

PM7_LUMO_Energy_ev 0.933

PM7_COSMO_Area_square_ang 451.65

PM7_COSMO_Volue_cubic_ang 507.3

PM7_Electron_Affinity_ev -0.933

PM7_Ionization_Energy_ev 1.881

PM7_Energy_Gap_ev 2.814

PM7_Global_Hardness_ev 1.407

PM7_Global_Softness_ev 0.7107320540156361

PM7_Chemical_Potential_ev -0.474

PM7_Electronigativity_ev 0.474

PM7_Back_Donation_Energy_ev -0.35175

PM7_Electrophilicity_ev 0.07984221748400853

OPENEYE_Name (2~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N(C)Cc2cnc3c(n2)c(nc(n3)N)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C

InChI 1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/fC20H20N8O5/h25H,21-22H2/q-2

InChI_3D 1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,19,18,5,17,6,9,8,20,14,7,11,10,13,15,12,25,26,21,22,27,24,23,28,29,32,31,30,33/E:(2,3)(4,5)(29,30)(32,33)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNNO-O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s9;s14;s18;s15s19;s5d10;d7s9;s10d12;d11s12;s11;s12;s13s20;s8s16s17;s14;s15;d13;d14;d15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s25;s26;s26;s27;/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;-1.7249,-5.0129,0;-.8525,-9.5116,0;.1432,-6.5102,0;-2.5974,-.5037,0;-.8653,-.5012,0;-.8539,-8.5116,0;-.8554,-7.5116,0;-.8568,-6.5116,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8582,-5.5116,0;-1.7306,-1.0025,0;-1.7178,-10.0129,0;.6445,-7.3755,0;-2.5902,-5.5141,0;.0142,-10.0104,0;.642,-5.6435,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3539,-8.5109,0;-1.3539,-8.5123,0;-.3554,-7.5109,0;-1.3554,-7.5123,0;-1.3568,-6.5123,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4255,-5.261,0;

Duplicates DB00563_s0_p0_t1;DB00563_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t1.sdf

Formula	C₂₀H₂₀N₈O₅
MW	452.43
InChIKey	FBOZXECLQNJBKD-HJIKZSQYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	0.15
logP	1.8217
PSA	210.54
MR	118.399
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.84155
PM7_Total_Energy_ev	-5693.33398
PM7_Electronic_Energy_ev	-44879.91398
PM7_Dipole_Debye	70.1211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.881
PM7_LUMO_Energy_ev	0.933
PM7_COSMO_Area_square_ang	451.65
PM7_COSMO_Volue_cubic_ang	507.3
PM7_Electron_Affinity_ev	-0.933
PM7_Ionization_Energy_ev	1.881
PM7_Energy_Gap_ev	2.814
PM7_Global_Hardness_ev	1.407
PM7_Global_Softness_ev	0.7107320540156361
PM7_Chemical_Potential_ev	-0.474
PM7_Electronigativity_ev	0.474
PM7_Back_Donation_Energy_ev	-0.35175
PM7_Electrophilicity_ev	0.07984221748400853
OPENEYE_Name	(2~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])N(C)Cc2cnc3c(n2)c(nc(n3)N)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
InChI	1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/fC20H20N8O5/h25H,21-22H2/q-2
InChI_3D	1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,19,18,5,17,6,9,8,20,14,7,11,10,13,15,12,25,26,21,22,27,24,23,28,29,32,31,30,33/E:(2,3)(4,5)(29,30)(32,33)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNNO-O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s9;s14;s18;s15s19;s5d10;d7s9;s10d12;d11s12;s11;s12;s13s20;s8s16s17;s14;s15;d13;d14;d15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s25;s26;s26;s27;/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;-1.7249,-5.0129,0;-.8525,-9.5116,0;.1432,-6.5102,0;-2.5974,-.5037,0;-.8653,-.5012,0;-.8539,-8.5116,0;-.8554,-7.5116,0;-.8568,-6.5116,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8582,-5.5116,0;-1.7306,-1.0025,0;-1.7178,-10.0129,0;.6445,-7.3755,0;-2.5902,-5.5141,0;.0142,-10.0104,0;.642,-5.6435,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3539,-8.5109,0;-1.3539,-8.5123,0;-.3554,-7.5109,0;-1.3554,-7.5123,0;-1.3568,-6.5123,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4255,-5.261,0;
Duplicates	DB00563_s0_p0_t1;DB00563_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t1.sdf