CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08596_p7 (8212)

Formula C₁₅H₂₄N₃O₄

MW 310.37

InChIKey GMOUOGHZJCSNOZ-FUTDAXGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.1314

PSA 88.76

MR 86.6062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.37761

PM7_Total_Energy_ev -3900.71062

PM7_Electronic_Energy_ev -29921.68889

PM7_Dipole_Debye 17.91178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.782

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 323.8

PM7_COSMO_Volue_cubic_ang 373.22

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 11.782

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -7.8485

PM7_Electronigativity_ev 7.8485

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 7.8300435045125205

OPENEYE_Name 1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(piperidin-1-ium-1-ylmethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)C[NH+]3CCCCC3)O)C

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1C[NH+]1CCCCC1)n1cc(C)c(=O)[nH]c1=O

InChI 1/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/p+1/fC15H24N3O4/h16-17H/q+1

InChI_3D 1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/p+1/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:14,5,6,7,9,10,8,1,15,2,11,12,13,3,4,16,18,17,22,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;;s6;s7;s8;s11;s8;s2;s12;s3s4;s1s4s13;s9s10s15;d3;d4;s12s13;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s22;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-5.5479,1.94,0;-4.904,2.705,0;-5.2128,.9977,0;1.0793,3.4898,0;-3.9148,2.5261,0;-4.2237,.8188,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-3.5697,1.582,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-.4337,1.2538,0;-5.9823,1.6923,0;-5.868,2.3241,0;-5.3363,2.9561,0;-4.7313,3.1743,0;-5.2156,.4978,0;-5.7058,.9141,0;1.2837,3.9461,0;1.5543,3.3338,0;-3.9136,3.0261,0;-3.4224,2.6126,0;-3.7928,.5652,0;-4.3977,.35,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-3.2507,1.197,0;

Duplicates DB08596_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p7.sdf

Formula	C₁₅H₂₄N₃O₄
MW	310.37
InChIKey	GMOUOGHZJCSNOZ-FUTDAXGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.1314
PSA	88.76
MR	86.6062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.37761
PM7_Total_Energy_ev	-3900.71062
PM7_Electronic_Energy_ev	-29921.68889
PM7_Dipole_Debye	17.91178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.782
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	323.8
PM7_COSMO_Volue_cubic_ang	373.22
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	11.782
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-7.8485
PM7_Electronigativity_ev	7.8485
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	7.8300435045125205
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(piperidin-1-ium-1-ylmethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)C[NH+]3CCCCC3)O)C
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1C[NH+]1CCCCC1)n1cc(C)c(=O)[nH]c1=O
InChI	1/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/p+1/fC15H24N3O4/h16-17H/q+1
InChI_3D	1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/p+1/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:14,5,6,7,9,10,8,1,15,2,11,12,13,3,4,16,18,17,22,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;;s6;s7;s8;s11;s8;s2;s12;s3s4;s1s4s13;s9s10s15;d3;d4;s12s13;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s22;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-5.5479,1.94,0;-4.904,2.705,0;-5.2128,.9977,0;1.0793,3.4898,0;-3.9148,2.5261,0;-4.2237,.8188,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-3.5697,1.582,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-.4337,1.2538,0;-5.9823,1.6923,0;-5.868,2.3241,0;-5.3363,2.9561,0;-4.7313,3.1743,0;-5.2156,.4978,0;-5.7058,.9141,0;1.2837,3.9461,0;1.5543,3.3338,0;-3.9136,3.0261,0;-3.4224,2.6126,0;-3.7928,.5652,0;-4.3977,.35,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-3.2507,1.197,0;
Duplicates	DB08596_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p7.sdf