CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9447 (4303)

Formula C₉H₁₃ClN₂O₂

MW 216.67

InChIKey NBQCNZYJJMBDKY-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.2534

PSA 54.86

MR 56.8647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.51821

PM7_Total_Energy_ev -2511.92935

PM7_Electronic_Energy_ev -15184.68467

PM7_Dipole_Debye 3.69038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 224.93

PM7_COSMO_Volue_cubic_ang 246.59

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.846109381947532

OPENEYE_Name 3-~{tert}-butyl-5-chloro-6-methyl-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)n(c1=O)C(C)(C)C)C)Cl

Canonical_SMILES Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C

InChI 1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/f/h11H

InChI_3D 1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)

AuxInfo 1/1/N:5,6,7,8,2,1,3,4,9,14,10,11,12,13/E:(2,3,4)/F:m/E:m/rA:27nCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s6s7s8;s2s4;s3s4s9;d3;d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;4.1145,-1.3783,0;2.7479,-1.7424,0;3.7503,-.0118,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.8639,-1.811,0;4.3651,-.9456,0;4.5471,-1.6289,0;3.1806,-1.993,0;2.3153,-1.4918,0;2.4973,-2.1751,0;3.3177,.2388,0;4.0009,.4209,0;4.183,-.2624,0;.8674,2.0126,0;

Duplicates ChEBI9447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9447.sdf

Formula	C₉H₁₃ClN₂O₂
MW	216.67
InChIKey	NBQCNZYJJMBDKY-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.2534
PSA	54.86
MR	56.8647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.51821
PM7_Total_Energy_ev	-2511.92935
PM7_Electronic_Energy_ev	-15184.68467
PM7_Dipole_Debye	3.69038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	224.93
PM7_COSMO_Volue_cubic_ang	246.59
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.846109381947532
OPENEYE_Name	3-~{tert}-butyl-5-chloro-6-methyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)n(c1=O)C(C)(C)C)C)Cl
Canonical_SMILES	Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
InChI	1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/f/h11H
InChI_3D	1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
AuxInfo	1/1/N:5,6,7,8,2,1,3,4,9,14,10,11,12,13/E:(2,3,4)/F:m/E:m/rA:27nCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s6s7s8;s2s4;s3s4s9;d3;d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;4.1145,-1.3783,0;2.7479,-1.7424,0;3.7503,-.0118,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.8639,-1.811,0;4.3651,-.9456,0;4.5471,-1.6289,0;3.1806,-1.993,0;2.3153,-1.4918,0;2.4973,-2.1751,0;3.3177,.2388,0;4.0009,.4209,0;4.183,-.2624,0;.8674,2.0126,0;
Duplicates	ChEBI9447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9447.sdf