CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02214 (2466)

Formula C₁₁H₁₄N₄O₈

MW 330.25

InChIKey MIBROOURCUHKMD-AHPDCHJINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.96

logP -4.8586

PSA 201.5

MR 75.2073

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.24848

PM7_Total_Energy_ev -4647.93431

PM7_Electronic_Energy_ev -32820.34406

PM7_Dipole_Debye 5.37051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 299

PM7_COSMO_Volue_cubic_ang 341.37

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 3.3239844515642667

OPENEYE_Name 8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1,5-dihydropteridine-2,4,6,7-tetrone

SMILES c12c([nH]c(=O)[nH]c1=O)n(c(=O)c(=O)[nH]2)CC(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O)O)O)O

InChI 1/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/f/h12-14H

InChI_3D 1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,11,2,3,4,5,6,12,13,14,15,20,21,22,23,16,17,18,19/F:m/rA:37cCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s7;s8;s9s10;s1s4;s2s6;s3s6;s2s5s7;d3;d4;d5;d6;s8;s9;s10;s11;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s23;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;3.4735,1.0079,0;.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;-.8653,-.5012,0;-.8675,1.5032,0;4.3394,1.5081,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;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;.8677,-.9978,0;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 DB02214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02214.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02214.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02214.sdf

Formula	C₁₁H₁₄N₄O₈
MW	330.25
InChIKey	MIBROOURCUHKMD-AHPDCHJINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.96
logP	-4.8586
PSA	201.5
MR	75.2073
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.24848
PM7_Total_Energy_ev	-4647.93431
PM7_Electronic_Energy_ev	-32820.34406
PM7_Dipole_Debye	5.37051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	299
PM7_COSMO_Volue_cubic_ang	341.37
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	3.3239844515642667
OPENEYE_Name	8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1,5-dihydropteridine-2,4,6,7-tetrone
SMILES	c12c([nH]c(=O)[nH]c1=O)n(c(=O)c(=O)[nH]2)CC(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O)O)O)O
InChI	1/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/f/h12-14H
InChI_3D	1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,11,2,3,4,5,6,12,13,14,15,20,21,22,23,16,17,18,19/F:m/rA:37cCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s7;s8;s9s10;s1s4;s2s6;s3s6;s2s5s7;d3;d4;d5;d6;s8;s9;s10;s11;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s23;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;3.4735,1.0079,0;.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;-.8653,-.5012,0;-.8675,1.5032,0;4.3394,1.5081,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;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;.8677,-.9978,0;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	DB02214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02214.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02214.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02214.sdf