CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13253_s0 (10983)

Formula C₁₀H₁₄N₂O₄

MW 226.23

InChIKey VNLMRPAWAMPLNZ-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 0.3434

PSA 95.5

MR 62.9202

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.88622

PM7_Total_Energy_ev -2971.75909

PM7_Electronic_Energy_ev -18825.99443

PM7_Dipole_Debye 2.77084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.638

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 237.93

PM7_COSMO_Volue_cubic_ang 265.94

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 10.638

PM7_Energy_Gap_ev 10.136

PM7_Global_Hardness_ev 5.068

PM7_Global_Softness_ev 0.19731649565903708

PM7_Chemical_Potential_ev -5.57

PM7_Electronigativity_ev 5.57

PM7_Back_Donation_Energy_ev -1.267

PM7_Electrophilicity_ev 3.06086227308603

OPENEYE_Name 5-allyl-5-[(2~{S})-2-hydroxypropyl]hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)NC(=O)N1)(CC=C)CC(C)O

Canonical_SMILES C=CCC1(C[C@@H](O)C)C(=O)NC(=O)NC1=O

InChI 1/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)/f/h11-12H

InChI_3D 1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)/t6-/m0/s1

AuxInfo 1/1/N:4,7,5,8,9,10,1,2,3,6,11,12,16,13,14,15/E:(7,8)(11,12)(14,15)/F:m/E:m/rA:30cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;s5s6;s6;s7s9;s1s3;s2s3;d1;d2;d3;s10;s4;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-3.6936,.6478,0;-.5955,-1.6456,0;-1.7237,.3023,0;-2.7087,.475,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.8814,-.5099,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-3.6073,1.1403,0;-3.78,.1553,0;-4.1861,.7341,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.6223,.9675,0;.8674,2.0126,0;2.1675,-.2506,0;-3.3511,-.6814,0;

Duplicates DB13253_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13253_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13253_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13253_s0.sdf

Formula	C₁₀H₁₄N₂O₄
MW	226.23
InChIKey	VNLMRPAWAMPLNZ-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	0.3434
PSA	95.5
MR	62.9202
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.88622
PM7_Total_Energy_ev	-2971.75909
PM7_Electronic_Energy_ev	-18825.99443
PM7_Dipole_Debye	2.77084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.638
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	237.93
PM7_COSMO_Volue_cubic_ang	265.94
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	10.638
PM7_Energy_Gap_ev	10.136
PM7_Global_Hardness_ev	5.068
PM7_Global_Softness_ev	0.19731649565903708
PM7_Chemical_Potential_ev	-5.57
PM7_Electronigativity_ev	5.57
PM7_Back_Donation_Energy_ev	-1.267
PM7_Electrophilicity_ev	3.06086227308603
OPENEYE_Name	5-allyl-5-[(2~{S})-2-hydroxypropyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC=C)CC(C)O
Canonical_SMILES	C=CCC1(C[C@@H](O)C)C(=O)NC(=O)NC1=O
InChI	1/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)/f/h11-12H
InChI_3D	1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)/t6-/m0/s1
AuxInfo	1/1/N:4,7,5,8,9,10,1,2,3,6,11,12,16,13,14,15/E:(7,8)(11,12)(14,15)/F:m/E:m/rA:30cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;s5s6;s6;s7s9;s1s3;s2s3;d1;d2;d3;s10;s4;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-3.6936,.6478,0;-.5955,-1.6456,0;-1.7237,.3023,0;-2.7087,.475,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.8814,-.5099,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-3.6073,1.1403,0;-3.78,.1553,0;-4.1861,.7341,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.6223,.9675,0;.8674,2.0126,0;2.1675,-.2506,0;-3.3511,-.6814,0;
Duplicates	DB13253_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13253_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13253_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13253_s0.sdf