CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00474_s0 (493)

Formula C₁₄H₁₈N₂O₃

MW 262.31

InChIKey NZXKDOXHBHYTKP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.5733

PSA 66.48

MR 79.2427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.67979

PM7_Total_Energy_ev -3220.30416

PM7_Electronic_Energy_ev -22930.76743

PM7_Dipole_Debye 2.10492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.263

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 284.64

PM7_COSMO_Volue_cubic_ang 330.59

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 10.263

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.9646472350230413

OPENEYE_Name (5~{R})-5-allyl-1-methyl-5-[(1~{S})-1-methylpent-2-ynyl]hexahydropyrimidine-2,4,6-trione

SMILES C(#CC(C1(C(=O)NC(=O)N(C1=O)C)CC=C)C)CC

Canonical_SMILES CCC#C[C@@H]([C@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C

InChI 1/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/f/h15H

InChI_3D 1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/t10-,14+/m0/s1

AuxInfo 1/1/N:9,6,10,11,12,7,1,2,13,14,3,4,5,8,15,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d6;s3s4;;;;s1s9;s7s8;s2s8s10;s3s5;s4s5s11;d3;d4;d5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-2.4761,-.965,0;-1.5358,-1.3053,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3128,1.2849,0;-1.9699,.3455,0;;-4.3568,-.2844,0;-.9358,-2.5859,0;2.6001,-.5012,0;-3.4165,-.6247,0;-.985,.1727,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9918,1.6682,0;-2.8053,1.3712,0;-2.291,-.0378,0;-4.1866,.1857,0;-4.8269,-.1143,0;-4.5269,-.7546,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-3.2463,-.1545,0;-3.5866,-1.0949,0;-.8986,.6652,0;-1.0713,-.3197,0;-.1253,-1.8157,0;.8674,2.0126,0;

Duplicates DB00474_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00474_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00474_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00474_s0.sdf

Formula	C₁₄H₁₈N₂O₃
MW	262.31
InChIKey	NZXKDOXHBHYTKP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.5733
PSA	66.48
MR	79.2427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.67979
PM7_Total_Energy_ev	-3220.30416
PM7_Electronic_Energy_ev	-22930.76743
PM7_Dipole_Debye	2.10492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.263
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	284.64
PM7_COSMO_Volue_cubic_ang	330.59
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	10.263
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.9646472350230413
OPENEYE_Name	(5~{R})-5-allyl-1-methyl-5-[(1~{S})-1-methylpent-2-ynyl]hexahydropyrimidine-2,4,6-trione
SMILES	C(#CC(C1(C(=O)NC(=O)N(C1=O)C)CC=C)C)CC
Canonical_SMILES	CCC#C[C@@H]([C@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C
InChI	1/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/f/h15H
InChI_3D	1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/t10-,14+/m0/s1
AuxInfo	1/1/N:9,6,10,11,12,7,1,2,13,14,3,4,5,8,15,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d6;s3s4;;;;s1s9;s7s8;s2s8s10;s3s5;s4s5s11;d3;d4;d5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-2.4761,-.965,0;-1.5358,-1.3053,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3128,1.2849,0;-1.9699,.3455,0;;-4.3568,-.2844,0;-.9358,-2.5859,0;2.6001,-.5012,0;-3.4165,-.6247,0;-.985,.1727,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9918,1.6682,0;-2.8053,1.3712,0;-2.291,-.0378,0;-4.1866,.1857,0;-4.8269,-.1143,0;-4.5269,-.7546,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-3.2463,-.1545,0;-3.5866,-1.0949,0;-.8986,.6652,0;-1.0713,-.3197,0;-.1253,-1.8157,0;.8674,2.0126,0;
Duplicates	DB00474_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00474_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00474_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00474_s0.sdf