CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08661_p7 (8285)

Formula C₁₄H₂₂N₃O₄

MW 296.35

InChIKey XUSBTLVYPZUOAW-DEYNGQOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

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 -0.6

logP -0.2587

PSA 88.76

MR 81.7992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.34073

PM7_Total_Energy_ev -3750.52202

PM7_Electronic_Energy_ev -27776.17682

PM7_Dipole_Debye 19.04622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.793

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 312.24

PM7_COSMO_Volue_cubic_ang 353.64

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 11.793

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -7.889

PM7_Electronigativity_ev 7.889

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 7.970840292008197

OPENEYE_Name 1-[(2~{S},4~{R},5~{S})-4-hydroxy-5-(pyrrolidin-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+]3CCCC3)O)C

Canonical_SMILES O[C@@H]1C[C@H](O[C@H]1C[NH+]1CCCC1)n1cc(C)c(=O)[nH]c1=O

InChI 1/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/p+1/fC14H22N3O4/h15-16H/q+1

InChI_3D 1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/p+1/t10-,11+,12+/m1/s1

AuxInfo 1/1/N:13,5,6,8,9,7,1,14,2,10,11,12,3,4,15,17,16,21,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s5;s6;s7;s10;s7;s2;s11;s3s4;s1s4s12;s8s9s14;d3;d4;s11s12;s10;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s21;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.9706,2.3992,0;-5.1834,1.4205,0;1.0793,3.4898,0;-3.9755,2.4964,0;-4.3196,.9136,0;.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;-5.4676,2.4542,0;-4.9674,2.8991,0;-5.3897,.965,0;-5.6581,1.5776,0;1.2837,3.9461,0;1.5543,3.3338,0;-4.0768,2.986,0;-3.4994,2.6494,0;-3.95,.5769,0;-4.6161,.511,0;.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;-3.2773,1.1764,0;

Duplicates DB08661_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p7.sdf

Formula	C₁₄H₂₂N₃O₄
MW	296.35
InChIKey	XUSBTLVYPZUOAW-DEYNGQOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
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	-0.6
logP	-0.2587
PSA	88.76
MR	81.7992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.34073
PM7_Total_Energy_ev	-3750.52202
PM7_Electronic_Energy_ev	-27776.17682
PM7_Dipole_Debye	19.04622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.793
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	312.24
PM7_COSMO_Volue_cubic_ang	353.64
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	11.793
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-7.889
PM7_Electronigativity_ev	7.889
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	7.970840292008197
OPENEYE_Name	1-[(2~{S},4~{R},5~{S})-4-hydroxy-5-(pyrrolidin-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+]3CCCC3)O)C
Canonical_SMILES	O[C@@H]1C[C@H](O[C@H]1C[NH+]1CCCC1)n1cc(C)c(=O)[nH]c1=O
InChI	1/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/p+1/fC14H22N3O4/h15-16H/q+1
InChI_3D	1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/p+1/t10-,11+,12+/m1/s1
AuxInfo	1/1/N:13,5,6,8,9,7,1,14,2,10,11,12,3,4,15,17,16,21,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s5;s6;s7;s10;s7;s2;s11;s3s4;s1s4s12;s8s9s14;d3;d4;s11s12;s10;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s21;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.9706,2.3992,0;-5.1834,1.4205,0;1.0793,3.4898,0;-3.9755,2.4964,0;-4.3196,.9136,0;.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;-5.4676,2.4542,0;-4.9674,2.8991,0;-5.3897,.965,0;-5.6581,1.5776,0;1.2837,3.9461,0;1.5543,3.3338,0;-4.0768,2.986,0;-3.4994,2.6494,0;-3.95,.5769,0;-4.6161,.511,0;.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;-3.2773,1.1764,0;
Duplicates	DB08661_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p7.sdf