CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178141 (94298)

Formula C₅H₃ClN₄O₂

MW 186.56

InChIKey OZPCWWUKRLUQSS-LTOSFFJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP -0.4071

PSA 94.4

MR 42.3451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.11139

PM7_Total_Energy_ev -2256.66741

PM7_Electronic_Energy_ev -10711.09691

PM7_Dipole_Debye 2.88349

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 177.39

PM7_COSMO_Volue_cubic_ang 173.35

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 3.4771908909194744

OPENEYE_Name 8-chloro-3,7-dihydropurine-2,6-dione

SMILES c12c(nc([nH]1)Cl)[nH]c(=O)[nH]c2=O

Canonical_SMILES Clc1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2

InChI 1/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)/f/h7,9-10H

InChI_3D 1S/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)

AuxInfo 1/1/N:1,2,4,3,5,12,7,6,8,9,10,11/F:m/rA:15nCCCCCNNNNOOClHHH/rB:d1;;s1;;s2d3;s1s3;s2s5;s4s5;d4;d5;s3;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates ChEBI178141

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178141.sdf

Formula	C₅H₃ClN₄O₂
MW	186.56
InChIKey	OZPCWWUKRLUQSS-LTOSFFJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	-0.4071
PSA	94.4
MR	42.3451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.11139
PM7_Total_Energy_ev	-2256.66741
PM7_Electronic_Energy_ev	-10711.09691
PM7_Dipole_Debye	2.88349
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	177.39
PM7_COSMO_Volue_cubic_ang	173.35
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	3.4771908909194744
OPENEYE_Name	8-chloro-3,7-dihydropurine-2,6-dione
SMILES	c12c(nc([nH]1)Cl)[nH]c(=O)[nH]c2=O
Canonical_SMILES	Clc1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2
InChI	1/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)/f/h7,9-10H
InChI_3D	1S/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)
AuxInfo	1/1/N:1,2,4,3,5,12,7,6,8,9,10,11/F:m/rA:15nCCCCCNNNNOOClHHH/rB:d1;;s1;;s2d3;s1s3;s2s5;s4s5;d4;d5;s3;s7;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	ChEBI178141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178141.sdf