CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04262_t1 (4576)

Formula C₁₄H₁₇N₄O₉

MW 385.31

InChIKey PTYCEIBBGGLADD-UOAKMXRRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.63

logP -4.1347

PSA 218.83

MR 88.7334

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.72883

PM7_Total_Energy_ev -5354.19689

PM7_Electronic_Energy_ev -40415.40267

PM7_Dipole_Debye 32.23425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.669

PM7_LUMO_Energy_ev 0.982

PM7_COSMO_Area_square_ang 353.4

PM7_COSMO_Volue_cubic_ang 404.33

PM7_Electron_Affinity_ev -0.982

PM7_Ionization_Energy_ev 4.669

PM7_Energy_Gap_ev 5.651

PM7_Global_Hardness_ev 2.8255

PM7_Global_Softness_ev 0.3539196602371262

PM7_Chemical_Potential_ev -1.8435

PM7_Electronigativity_ev 1.8435

PM7_Back_Donation_Energy_ev -0.706375

PM7_Electrophilicity_ev 0.6013966112192533

OPENEYE_Name 3-[2,4,7-trioxo-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-pteridin-6-yl]propanoate

SMILES c1(c(=O)n(c2c(n1)c(=O)[nH]c(=O)[nH]2)CC(C(C(CO)O)O)O)CCC(=O)[O-]

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(=O)c(CCC(=O)O)nc2c1[nH]c(=O)[nH]c2=O)O)O)O

InChI 1/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/p-1/fC14H17N4O9/h16-17H/q-1

InChI_3D 1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,12,13,7,3,14,4,5,2,6,15,16,17,18,24,25,26,20,23,27,22,21,19/E:(22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNNOOOOO-OOOOHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;;;s1;s7s8;;;s10;s11;s12s13;d1s3;s4s6;s5s6;s2s4s10;d6;d7;d2;d5;s7;s11;s12;s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s17;s24;s25;s26;s27;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.8679,2.5135,0;.8679,6.5135,0;.8679,3.5135,0;.8679,5.5135,0;.8679,4.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;4.3394,1.5081,0;-3.4627,-1.0049,0;-.8675,1.5032,0;2.6037,-1.4989,0;-2.5945,-2.5037,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5698,0;-1.48,-1.4351,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,6.5135,0;.3679,6.5135,0;1.3679,3.5135,0;1.3679,5.5135,0;.3679,4.5135,0;2.5999,2.0124,0;3.9078,-.2479,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;

Duplicates DB04262_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04262_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04262_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04262_t1.sdf

Formula	C₁₄H₁₇N₄O₉
MW	385.31
InChIKey	PTYCEIBBGGLADD-UOAKMXRRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.63
logP	-4.1347
PSA	218.83
MR	88.7334
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.72883
PM7_Total_Energy_ev	-5354.19689
PM7_Electronic_Energy_ev	-40415.40267
PM7_Dipole_Debye	32.23425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.669
PM7_LUMO_Energy_ev	0.982
PM7_COSMO_Area_square_ang	353.4
PM7_COSMO_Volue_cubic_ang	404.33
PM7_Electron_Affinity_ev	-0.982
PM7_Ionization_Energy_ev	4.669
PM7_Energy_Gap_ev	5.651
PM7_Global_Hardness_ev	2.8255
PM7_Global_Softness_ev	0.3539196602371262
PM7_Chemical_Potential_ev	-1.8435
PM7_Electronigativity_ev	1.8435
PM7_Back_Donation_Energy_ev	-0.706375
PM7_Electrophilicity_ev	0.6013966112192533
OPENEYE_Name	3-[2,4,7-trioxo-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-pteridin-6-yl]propanoate
SMILES	c1(c(=O)n(c2c(n1)c(=O)[nH]c(=O)[nH]2)CC(C(C(CO)O)O)O)CCC(=O)[O-]
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)c(CCC(=O)O)nc2c1[nH]c(=O)[nH]c2=O)O)O)O
InChI	1/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/p-1/fC14H17N4O9/h16-17H/q-1
InChI_3D	1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,12,13,7,3,14,4,5,2,6,15,16,17,18,24,25,26,20,23,27,22,21,19/E:(22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNNOOOOO-OOOOHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;;;s1;s7s8;;;s10;s11;s12s13;d1s3;s4s6;s5s6;s2s4s10;d6;d7;d2;d5;s7;s11;s12;s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s17;s24;s25;s26;s27;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.8679,2.5135,0;.8679,6.5135,0;.8679,3.5135,0;.8679,5.5135,0;.8679,4.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;4.3394,1.5081,0;-3.4627,-1.0049,0;-.8675,1.5032,0;2.6037,-1.4989,0;-2.5945,-2.5037,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5698,0;-1.48,-1.4351,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,6.5135,0;.3679,6.5135,0;1.3679,3.5135,0;1.3679,5.5135,0;.3679,4.5135,0;2.5999,2.0124,0;3.9078,-.2479,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;
Duplicates	DB04262_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04262_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04262_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04262_t1.sdf