CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00794 (895)

Formula C₁₂H₁₄N₂O₂

MW 218.25

InChIKey DQMZLTXERSFNPB-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.1955

PSA 58.2

MR 67.0454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.49067

PM7_Total_Energy_ev -2626.17409

PM7_Electronic_Energy_ev -17225.19208

PM7_Dipole_Debye 4.67256

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 232.39

PM7_COSMO_Volue_cubic_ang 261.8

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.5439251000718466

OPENEYE_Name 5-ethyl-5-phenyl-hexahydropyrimidine-4,6-dione

SMILES c1ccc(cc1)C2(C(=O)NCNC2=O)CC

Canonical_SMILES CCC1(C(=O)NCNC1=O)c1ccccc1

InChI 1/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,9,6,7,8,10,13,14,15,16/E:(4,5)(6,7)(10,11)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;;s10s11;s7s9;s8s9;d7;d8;s1;s2;s3;s4;s5;s9;s9;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;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;1.9076,1.4743,0;2.227,.9173,0;-.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 DB00794

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00794.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00794.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00794.sdf

Formula	C₁₂H₁₄N₂O₂
MW	218.25
InChIKey	DQMZLTXERSFNPB-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.1955
PSA	58.2
MR	67.0454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.49067
PM7_Total_Energy_ev	-2626.17409
PM7_Electronic_Energy_ev	-17225.19208
PM7_Dipole_Debye	4.67256
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	232.39
PM7_COSMO_Volue_cubic_ang	261.8
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.5439251000718466
OPENEYE_Name	5-ethyl-5-phenyl-hexahydropyrimidine-4,6-dione
SMILES	c1ccc(cc1)C2(C(=O)NCNC2=O)CC
Canonical_SMILES	CCC1(C(=O)NCNC1=O)c1ccccc1
InChI	1/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,9,6,7,8,10,13,14,15,16/E:(4,5)(6,7)(10,11)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;;s10s11;s7s9;s8s9;d7;d8;s1;s2;s3;s4;s5;s9;s9;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;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;1.9076,1.4743,0;2.227,.9173,0;-.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	DB00794
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00794.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00794.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00794.sdf