CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01174 (1374)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey DDBREPKUVSBGFI-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.358

PSA 75.27

MR 67.6344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.55074

PM7_Total_Energy_ev -2895.02374

PM7_Electronic_Energy_ev -18583.59223

PM7_Dipole_Debye 1.62764

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.089

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 238.29

PM7_COSMO_Volue_cubic_ang 268.68

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 10.089

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 3.06344790009545

OPENEYE_Name 5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)CC

Canonical_SMILES CCC1(C(=O)NC(=O)NC1=O)c1ccccc1

InChI 1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/f/h13-14H

InChI_3D 1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17/E:(4,5)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;;s10s11;s7s9;s8s9;d7;d8;d9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s14;/rC:-3.7039,.6496,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.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;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB01174;DB01346_m1;DB09001_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01174.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01174.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01174.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	DDBREPKUVSBGFI-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.358
PSA	75.27
MR	67.6344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.55074
PM7_Total_Energy_ev	-2895.02374
PM7_Electronic_Energy_ev	-18583.59223
PM7_Dipole_Debye	1.62764
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.089
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	238.29
PM7_COSMO_Volue_cubic_ang	268.68
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	10.089
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	3.06344790009545
OPENEYE_Name	5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)CC
Canonical_SMILES	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
InChI	1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/f/h13-14H
InChI_3D	1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17/E:(4,5)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;;s10s11;s7s9;s8s9;d7;d8;d9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s14;/rC:-3.7039,.6496,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.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;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB01174;DB01346_m1;DB09001_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01174.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01174.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01174.sdf