CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199470 (2542441)

Formula C₁₅H₂₃N₃O₄

MW 309.36

InChIKey UIJQDQXGEGXFLU-WYUMXYHSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

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 1.09

logP 1.3593

PSA 93.45

MR 82.6605

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.62297

PM7_Total_Energy_ev -3893.66114

PM7_Electronic_Energy_ev -28507.78603

PM7_Dipole_Debye 3.03621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 339.52

PM7_COSMO_Volue_cubic_ang 372.98

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.8429972588326504

OPENEYE_Name (2~{S})-~{N}-[1-[(2~{R},5~{S},6~{R})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-2-methyl-butanamide

SMILES c1cn(c(=O)nc1NC(=O)C(C)CC)C2CCC(C(O2)C)O

Canonical_SMILES CC[C@@H](C(=O)Nc1ccn(c(=O)n1)[C@H]1CC[C@@H]([C@H](O1)C)O)C

InChI 1/C15H23N3O4/c1-4-9(2)14(20)16-12-7-8-18(15(21)17-12)13-6-5-11(19)10(3)22-13/h7-11,13,19H,4-6H2,1-3H3,(H,16,17,20,21)/f/h16H

InChI_3D 1S/C15H23N3O4/c1-4-9(2)14(20)16-12-7-8-18(15(21)17-12)13-6-5-11(19)10(3)22-13/h7-11,13,19H,4-6H2,1-3H3,(H,16,17,20,21)/t9-,10+,11-,13+/m0/s1

AuxInfo 1/1/N:12,13,11,14,6,7,1,2,15,9,8,3,10,5,4,18,16,17,22,20,19,21/F:m/rA:45cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s8;s7;s9;;;s12;s5s13s14;d3s4;s2s4s10;s3s5;d4;d5;s9s10;s8;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;.5729,4.2226,0;1.2149,3.4558,0;-.4131,4.0556,0;-.7606,3.1124,0;.8674,2.5126,0;-1.896,1.7807,0;2.0014,-2.9976,0;-.9986,-2.9976,0;1.0014,-2.9976,0;.0014,-2.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8647,-1.4976,0;-.1221,2.3361,0;-2.135,4.368,0;-.4327,-.2506,0;-.4337,1.2538,0;.4042,4.6932,0;1.0066,4.4713,0;1.5371,3.8382,0;1.6472,3.2045,0;-.4102,4.5556,0;-1.1921,3.365,0;1.3596,2.4248,0;-2.2765,2.1051,0;-1.5155,1.4563,0;-2.2204,1.4002,0;2.0014,-3.4976,0;2.0014,-2.4976,0;2.5014,-2.9976,0;-.9986,-2.4976,0;-.9986,-3.4976,0;-1.4986,-2.9976,0;1.0014,-2.4976,0;1.0014,-3.4976,0;.0014,-3.4976,0;1.3004,-1.7476,0;-2.3037,4.8386,0;

Duplicates CHEMBL5199470

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199470.sdf

Formula	C₁₅H₂₃N₃O₄
MW	309.36
InChIKey	UIJQDQXGEGXFLU-WYUMXYHSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
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	1.09
logP	1.3593
PSA	93.45
MR	82.6605
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.62297
PM7_Total_Energy_ev	-3893.66114
PM7_Electronic_Energy_ev	-28507.78603
PM7_Dipole_Debye	3.03621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	339.52
PM7_COSMO_Volue_cubic_ang	372.98
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.8429972588326504
OPENEYE_Name	(2~{S})-~{N}-[1-[(2~{R},5~{S},6~{R})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-2-methyl-butanamide
SMILES	c1cn(c(=O)nc1NC(=O)C(C)CC)C2CCC(C(O2)C)O
Canonical_SMILES	CC[C@@H](C(=O)Nc1ccn(c(=O)n1)[C@H]1CC[C@@H]([C@H](O1)C)O)C
InChI	1/C15H23N3O4/c1-4-9(2)14(20)16-12-7-8-18(15(21)17-12)13-6-5-11(19)10(3)22-13/h7-11,13,19H,4-6H2,1-3H3,(H,16,17,20,21)/f/h16H
InChI_3D	1S/C15H23N3O4/c1-4-9(2)14(20)16-12-7-8-18(15(21)17-12)13-6-5-11(19)10(3)22-13/h7-11,13,19H,4-6H2,1-3H3,(H,16,17,20,21)/t9-,10+,11-,13+/m0/s1
AuxInfo	1/1/N:12,13,11,14,6,7,1,2,15,9,8,3,10,5,4,18,16,17,22,20,19,21/F:m/rA:45cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s8;s7;s9;;;s12;s5s13s14;d3s4;s2s4s10;s3s5;d4;d5;s9s10;s8;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;.5729,4.2226,0;1.2149,3.4558,0;-.4131,4.0556,0;-.7606,3.1124,0;.8674,2.5126,0;-1.896,1.7807,0;2.0014,-2.9976,0;-.9986,-2.9976,0;1.0014,-2.9976,0;.0014,-2.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8647,-1.4976,0;-.1221,2.3361,0;-2.135,4.368,0;-.4327,-.2506,0;-.4337,1.2538,0;.4042,4.6932,0;1.0066,4.4713,0;1.5371,3.8382,0;1.6472,3.2045,0;-.4102,4.5556,0;-1.1921,3.365,0;1.3596,2.4248,0;-2.2765,2.1051,0;-1.5155,1.4563,0;-2.2204,1.4002,0;2.0014,-3.4976,0;2.0014,-2.4976,0;2.5014,-2.9976,0;-.9986,-2.4976,0;-.9986,-3.4976,0;-1.4986,-2.9976,0;1.0014,-2.4976,0;1.0014,-3.4976,0;.0014,-3.4976,0;1.3004,-1.7476,0;-2.3037,4.8386,0;
Duplicates	CHEMBL5199470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199470.sdf