CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02358_t1 (2621)

Formula C₁₇H₁₇N₇O₇

MW 431.36

InChIKey SZHRIPFGZWWRKW-DCZYOQEXNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 14

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.22

logP 1.3254

PSA 242.62

MR 108.156

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.85355

PM7_Total_Energy_ev -5690.01818

PM7_Electronic_Energy_ev -42535.89961

PM7_Dipole_Debye 51.29667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.198

PM7_LUMO_Energy_ev 2.376

PM7_COSMO_Area_square_ang 412.4

PM7_COSMO_Volue_cubic_ang 465.55

PM7_Electron_Affinity_ev -2.376

PM7_Ionization_Energy_ev 2.198

PM7_Energy_Gap_ev 4.574

PM7_Global_Hardness_ev 2.287

PM7_Global_Softness_ev 0.4372540445999126

PM7_Chemical_Potential_ev 0.089

PM7_Electronigativity_ev -0.089

PM7_Back_Donation_Energy_ev -0.57175

PM7_Electrophilicity_ev 0.0017317446436379536

OPENEYE_Name (2~{S})-2-[[4-[(2,5-diamino-6-oxo-1~{H}-pyrimidin-4-yl)carbamoylamino]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NC(=O)Nc2c(c(=O)[nH]c(n2)N)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1nc(N)[nH]c(=O)c1N

InChI 1/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/p-2/fC17H17N7O7/h20-21,23-24H,19H2/q-2

InChI_3D 1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,16,15,5,6,17,12,7,8,11,9,13,10,14,20,21,22,24,19,23,18,27,30,26,25,28,31,29/E:(1,2)(3,4)(25,26)(29,30)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s12;s15;s13s16;s9s10;s8d10;s7;s10;s6s14;s8s14;s11s17;d9;d11;d12;d13;d14;s12;s13;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;/rC:3.4759,-5.0053,0;4.3434,-3.5028,0;2.6054,-4.5027,0;3.4729,-3.0002,0;4.3405,-4.5028,0;2.5995,-3.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;5.2065,-5.0028,0;9.5367,-6.5028,0;7.4386,-4.1368,0;1.7334,-1.9976,0;8.6706,-6.0028,0;7.8046,-5.5028,0;6.9386,-5.0028,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;2.6023,1.5026,0;1.7334,-2.9976,0;.8674,-1.4976,0;6.0726,-4.5028,0;-.8675,1.5026,0;5.2065,-6.0028,0;10.4027,-6.0028,0;6.9386,-3.2707,0;2.5995,-1.4976,0;9.5367,-7.5028,0;8.4386,-4.1368,0;3.4766,-5.5053,0;4.7768,-3.2534,0;2.1731,-4.754,0;3.4744,-2.5002,0;8.9206,-5.5698,0;8.4206,-6.4358,0;8.0546,-5.0698,0;7.5546,-5.9358,0;6.6886,-5.4358,0;.8674,2.0126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.6037,2.0026,0;3.0346,1.2513,0;1.3004,-3.2476,0;.4344,-1.7476,0;6.0726,-4.0028,0;

Duplicates DB02358_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t1.sdf

Formula	C₁₇H₁₇N₇O₇
MW	431.36
InChIKey	SZHRIPFGZWWRKW-DCZYOQEXNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	14
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.22
logP	1.3254
PSA	242.62
MR	108.156
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.85355
PM7_Total_Energy_ev	-5690.01818
PM7_Electronic_Energy_ev	-42535.89961
PM7_Dipole_Debye	51.29667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.198
PM7_LUMO_Energy_ev	2.376
PM7_COSMO_Area_square_ang	412.4
PM7_COSMO_Volue_cubic_ang	465.55
PM7_Electron_Affinity_ev	-2.376
PM7_Ionization_Energy_ev	2.198
PM7_Energy_Gap_ev	4.574
PM7_Global_Hardness_ev	2.287
PM7_Global_Softness_ev	0.4372540445999126
PM7_Chemical_Potential_ev	0.089
PM7_Electronigativity_ev	-0.089
PM7_Back_Donation_Energy_ev	-0.57175
PM7_Electrophilicity_ev	0.0017317446436379536
OPENEYE_Name	(2~{S})-2-[[4-[(2,5-diamino-6-oxo-1~{H}-pyrimidin-4-yl)carbamoylamino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NC(=O)Nc2c(c(=O)[nH]c(n2)N)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1nc(N)[nH]c(=O)c1N
InChI	1/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/p-2/fC17H17N7O7/h20-21,23-24H,19H2/q-2
InChI_3D	1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,16,15,5,6,17,12,7,8,11,9,13,10,14,20,21,22,24,19,23,18,27,30,26,25,28,31,29/E:(1,2)(3,4)(25,26)(29,30)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-O-HHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;s12;s15;s13s16;s9s10;s8d10;s7;s10;s6s14;s8s14;s11s17;d9;d11;d12;d13;d14;s12;s13;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;/rC:3.4759,-5.0053,0;4.3434,-3.5028,0;2.6054,-4.5027,0;3.4729,-3.0002,0;4.3405,-4.5028,0;2.5995,-3.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;5.2065,-5.0028,0;9.5367,-6.5028,0;7.4386,-4.1368,0;1.7334,-1.9976,0;8.6706,-6.0028,0;7.8046,-5.5028,0;6.9386,-5.0028,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;2.6023,1.5026,0;1.7334,-2.9976,0;.8674,-1.4976,0;6.0726,-4.5028,0;-.8675,1.5026,0;5.2065,-6.0028,0;10.4027,-6.0028,0;6.9386,-3.2707,0;2.5995,-1.4976,0;9.5367,-7.5028,0;8.4386,-4.1368,0;3.4766,-5.5053,0;4.7768,-3.2534,0;2.1731,-4.754,0;3.4744,-2.5002,0;8.9206,-5.5698,0;8.4206,-6.4358,0;8.0546,-5.0698,0;7.5546,-5.9358,0;6.6886,-5.4358,0;.8674,2.0126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.6037,2.0026,0;3.0346,1.2513,0;1.3004,-3.2476,0;.4344,-1.7476,0;6.0726,-4.0028,0;
Duplicates	DB02358_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02358_t1.sdf