CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08596_p0 (8211)

Formula C₁₅H₂₃N₃O₄

MW 309.36

InChIKey GMOUOGHZJCSNOZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.0828

PSA 87.56

MR 85.6435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.29059

PM7_Total_Energy_ev -3893.5833

PM7_Electronic_Energy_ev -29440.8619

PM7_Dipole_Debye 7.7432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 323.9

PM7_COSMO_Volue_cubic_ang 372.52

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.4962971479106786

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CN3CCCCC3)O)C

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1CN1CCCCC1)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)/f/h16H

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)/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:45cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.6628,.9546,0;-4.6632,1.9546,0;-3.7994,.4499,0;1.0793,3.4898,0;-3.7914,2.455,0;-2.9276,.9503,0;.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;-2.9192,1.9554,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-.4337,1.2538,0;-4.8354,.4853,0;-5.155,1.0421,0;-5.1556,1.868,0;-4.8335,2.4247,0;-3.4794,.0658,0;-4.1225,.0683,0;1.2837,3.9461,0;1.5543,3.3338,0;-4.1126,2.8382,0;-3.4706,2.8385,0;-2.4347,1.034,0;-2.7587,.4797,0;.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;

Duplicates DB08596_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p0.sdf

Formula	C₁₅H₂₃N₃O₄
MW	309.36
InChIKey	GMOUOGHZJCSNOZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.0828
PSA	87.56
MR	85.6435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.29059
PM7_Total_Energy_ev	-3893.5833
PM7_Electronic_Energy_ev	-29440.8619
PM7_Dipole_Debye	7.7432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	323.9
PM7_COSMO_Volue_cubic_ang	372.52
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.4962971479106786
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(1-piperidylmethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CN3CCCCC3)O)C
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CN1CCCCC1)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)/f/h16H
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)/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:45cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.6628,.9546,0;-4.6632,1.9546,0;-3.7994,.4499,0;1.0793,3.4898,0;-3.7914,2.455,0;-2.9276,.9503,0;.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;-2.9192,1.9554,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-.4337,1.2538,0;-4.8354,.4853,0;-5.155,1.0421,0;-5.1556,1.868,0;-4.8335,2.4247,0;-3.4794,.0658,0;-4.1225,.0683,0;1.2837,3.9461,0;1.5543,3.3338,0;-4.1126,2.8382,0;-3.4706,2.8385,0;-2.4347,1.034,0;-2.7587,.4797,0;.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;
Duplicates	DB08596_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08596_p0.sdf