CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00158_t1 (73)

Formula C₁₉H₁₇N₇O₆

MW 439.39

InChIKey OVBPIULPVIDEAO-FOLDNPJZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP 0.01

logP 1.0003

PSA 213.28

MR 111.919

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.0079

PM7_Total_Energy_ev -5639.4198

PM7_Electronic_Energy_ev -42777.51219

PM7_Dipole_Debye 58.31468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.801

PM7_LUMO_Energy_ev 1.332

PM7_COSMO_Area_square_ang 428.42

PM7_COSMO_Volue_cubic_ang 478.33

PM7_Electron_Affinity_ev -1.332

PM7_Ionization_Energy_ev 1.801

PM7_Energy_Gap_ev 3.133

PM7_Global_Hardness_ev 1.5665

PM7_Global_Softness_ev 0.6383657835939993

PM7_Chemical_Potential_ev -0.2345

PM7_Electronigativity_ev 0.2345

PM7_Back_Donation_Energy_ev -0.391625

PM7_Electrophilicity_ev 0.017551947015639963

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-4-oxo-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCc2cnc3c(n2)c(=O)[nH]c(n3)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N

InChI 1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/fC19H17N7O6/h24,26H,20H2/q-2

InChI_3D 1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,17,16,5,6,7,9,19,14,8,10,13,11,15,12,24,25,20,21,26,23,22,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;;;s9;s14;s17;s15s18;s5d10;d8s9;s11s12;s10d12;s12;s7s16;s13s19;d11;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s22;s24;s24;s25;s26;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;2.6037,-1.4989,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;

Duplicates DB00158_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t1.sdf

Formula	C₁₉H₁₇N₇O₆
MW	439.39
InChIKey	OVBPIULPVIDEAO-FOLDNPJZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	0.01
logP	1.0003
PSA	213.28
MR	111.919
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.0079
PM7_Total_Energy_ev	-5639.4198
PM7_Electronic_Energy_ev	-42777.51219
PM7_Dipole_Debye	58.31468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.801
PM7_LUMO_Energy_ev	1.332
PM7_COSMO_Area_square_ang	428.42
PM7_COSMO_Volue_cubic_ang	478.33
PM7_Electron_Affinity_ev	-1.332
PM7_Ionization_Energy_ev	1.801
PM7_Energy_Gap_ev	3.133
PM7_Global_Hardness_ev	1.5665
PM7_Global_Softness_ev	0.6383657835939993
PM7_Chemical_Potential_ev	-0.2345
PM7_Electronigativity_ev	0.2345
PM7_Back_Donation_Energy_ev	-0.391625
PM7_Electrophilicity_ev	0.017551947015639963
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])NCc2cnc3c(n2)c(=O)[nH]c(n3)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N
InChI	1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/fC19H17N7O6/h24,26H,20H2/q-2
InChI_3D	1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,17,16,5,6,7,9,19,14,8,10,13,11,15,12,24,25,20,21,26,23,22,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-O-HHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;;;s9;s14;s17;s15s18;s5d10;d8s9;s11s12;s10d12;s12;s7s16;s13s19;d11;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s22;s24;s24;s25;s26;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;2.6037,-1.4989,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;
Duplicates	DB00158_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t1.sdf