CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03883 (4175)

Formula C₁₄H₁₈N₄O₉

MW 386.32

InChIKey PTYCEIBBGGLADD-XDTLRQDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.35

logP -4.1347

PSA 218.83

MR 88.7334

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.3183

PM7_Total_Energy_ev -5365.92688

PM7_Electronic_Energy_ev -42024.27654

PM7_Dipole_Debye 7.01652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 344.45

PM7_COSMO_Volue_cubic_ang 416.2

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -5.4945

PM7_Electronigativity_ev 5.4945

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 3.6012800011928903

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

SMILES c12c([nH]c(=O)[nH]c1=O)n(c(=O)c(n2)CCC(=O)O)CC(C(C(CO)O)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)/f/h16-17,22H

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:8,9,10,11,3,12,13,7,1,14,2,4,5,6,15,16,17,18,24,25,26,22,23,27,19,20,21/E:(22,23)/F:8,9,10,11,3,12,13,7,1,14,2,4,5,6,15,16,17,18,24,25,26,23,22,27,19,20,21/rA:45cCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s3;s7s8;;;s10;s11;s12s13;s1d3;s2s6;s4s6;s2s5s10;d4;d5;d6;d7;s7;s11;s12;s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s17;s23;s24;s25;s26;s27;/rC:1.7371,0,0;1.7358,1.0057,0;;2.6038,-.4989,0;0,1.0057,0;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;2.6037,-1.4989,0;-.8675,1.5032,0;4.3394,1.5081,0;-3.4627,-1.0049,0;-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;-3.0272,-2.7543,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;

Duplicates DB03883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03883.sdf

Formula	C₁₄H₁₈N₄O₉
MW	386.32
InChIKey	PTYCEIBBGGLADD-XDTLRQDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.35
logP	-4.1347
PSA	218.83
MR	88.7334
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.3183
PM7_Total_Energy_ev	-5365.92688
PM7_Electronic_Energy_ev	-42024.27654
PM7_Dipole_Debye	7.01652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	344.45
PM7_COSMO_Volue_cubic_ang	416.2
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-5.4945
PM7_Electronigativity_ev	5.4945
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	3.6012800011928903
OPENEYE_Name	3-[2,4,7-trioxo-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-pteridin-6-yl]propanoic acid
SMILES	c12c([nH]c(=O)[nH]c1=O)n(c(=O)c(n2)CCC(=O)O)CC(C(C(CO)O)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)/f/h16-17,22H
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:8,9,10,11,3,12,13,7,1,14,2,4,5,6,15,16,17,18,24,25,26,22,23,27,19,20,21/E:(22,23)/F:8,9,10,11,3,12,13,7,1,14,2,4,5,6,15,16,17,18,24,25,26,23,22,27,19,20,21/rA:45cCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s3;s7s8;;;s10;s11;s12s13;s1d3;s2s6;s4s6;s2s5s10;d4;d5;d6;d7;s7;s11;s12;s13;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s17;s23;s24;s25;s26;s27;/rC:1.7371,0,0;1.7358,1.0057,0;;2.6038,-.4989,0;0,1.0057,0;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;2.6037,-1.4989,0;-.8675,1.5032,0;4.3394,1.5081,0;-3.4627,-1.0049,0;-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;-3.0272,-2.7543,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;
Duplicates	DB03883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03883.sdf