CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194643 (107817)

Formula C₄H₃ClN₂O

MW 130.53

InChIKey AXFABVAPHSWFMD-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.4233

PSA 45.75

MR 29.8677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.38597

PM7_Total_Energy_ev -1466.0983

PM7_Electronic_Energy_ev -5681.0267

PM7_Dipole_Debye 3.41674

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 140.63

PM7_COSMO_Volue_cubic_ang 131.25

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -5.8145

PM7_Electronigativity_ev 5.8145

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 3.724623801916933

OPENEYE_Name 4-chloro-1~{H}-pyrimidin-6-one

SMILES c1c(nc[nH]c1=O)Cl

Canonical_SMILES Clc1nc[nH]c(=O)c1

InChI 1/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)/f/h7H

InChI_3D 1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7/F:m/rA:11nCCCCNNOClHHH/rB:;d1;s1;d2s3;s2s4;d4;s3;s1;s2;s6;/rC:;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;2.1685,1.2538,0;.8674,2.0126,0;

Duplicates ChEBI194643

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194643.sdf

Formula	C₄H₃ClN₂O
MW	130.53
InChIKey	AXFABVAPHSWFMD-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.4233
PSA	45.75
MR	29.8677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.38597
PM7_Total_Energy_ev	-1466.0983
PM7_Electronic_Energy_ev	-5681.0267
PM7_Dipole_Debye	3.41674
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	140.63
PM7_COSMO_Volue_cubic_ang	131.25
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-5.8145
PM7_Electronigativity_ev	5.8145
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	3.724623801916933
OPENEYE_Name	4-chloro-1~{H}-pyrimidin-6-one
SMILES	c1c(nc[nH]c1=O)Cl
Canonical_SMILES	Clc1nc[nH]c(=O)c1
InChI	1/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)/f/h7H
InChI_3D	1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7/F:m/rA:11nCCCCNNOClHHH/rB:;d1;s1;d2s3;s2s4;d4;s3;s1;s2;s6;/rC:;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;2.1685,1.2538,0;.8674,2.0126,0;
Duplicates	ChEBI194643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194643.sdf