CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1040_t1 (250)

Formula C₃H₂ClN₃O₂

MW 147.52

InChIKey YDHNHFNGJCKAIZ-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -0.8884

PSA 78.61

MR 30.4884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.32245

PM7_Total_Energy_ev -1811.5727

PM7_Electronic_Energy_ev -7250.59903

PM7_Dipole_Debye 3.90539

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.369

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 145.23

PM7_COSMO_Volue_cubic_ang 136.02

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 11.369

PM7_Energy_Gap_ev 9.885

PM7_Global_Hardness_ev 4.9425

PM7_Global_Softness_ev 0.20232675771370764

PM7_Chemical_Potential_ev -6.4265

PM7_Electronigativity_ev 6.4265

PM7_Back_Donation_Energy_ev -1.235625

PM7_Electrophilicity_ev 4.17803765806778

OPENEYE_Name 6-chloro-1~{H}-1,3,5-triazine-2,4-dione

SMILES c1(=O)[nH]c(=O)[nH]c(n1)Cl

Canonical_SMILES Clc1nc(=O)[nH]c(=O)[nH]1

InChI 1/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/f/h5,7H

InChI_3D 1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)

AuxInfo 1/1/N:3,1,2,9,5,6,4,7,8/E:(2,3)(5,6)(8,9)/F:3,2,1,9,6,5,4,8,7/rA:11nCCCNNNOOClHH/rB:;;s1s2;s1d3;s2s3;d1;d2;s3;s4;s6;/rC:;1.735,0,0;.8675,-1.5027,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;2.6025,.4974,0;.8675,-2.5027,0;.8675,1.0077,0;2.1676,-1.2558,0;

Duplicates ChEBI1040_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t1.sdf

Formula	C₃H₂ClN₃O₂
MW	147.52
InChIKey	YDHNHFNGJCKAIZ-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-0.8884
PSA	78.61
MR	30.4884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.32245
PM7_Total_Energy_ev	-1811.5727
PM7_Electronic_Energy_ev	-7250.59903
PM7_Dipole_Debye	3.90539
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.369
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	145.23
PM7_COSMO_Volue_cubic_ang	136.02
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	11.369
PM7_Energy_Gap_ev	9.885
PM7_Global_Hardness_ev	4.9425
PM7_Global_Softness_ev	0.20232675771370764
PM7_Chemical_Potential_ev	-6.4265
PM7_Electronigativity_ev	6.4265
PM7_Back_Donation_Energy_ev	-1.235625
PM7_Electrophilicity_ev	4.17803765806778
OPENEYE_Name	6-chloro-1~{H}-1,3,5-triazine-2,4-dione
SMILES	c1(=O)[nH]c(=O)[nH]c(n1)Cl
Canonical_SMILES	Clc1nc(=O)[nH]c(=O)[nH]1
InChI	1/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/f/h5,7H
InChI_3D	1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)
AuxInfo	1/1/N:3,1,2,9,5,6,4,7,8/E:(2,3)(5,6)(8,9)/F:3,2,1,9,6,5,4,8,7/rA:11nCCCNNNOOClHH/rB:;;s1s2;s1d3;s2s3;d1;d2;s3;s4;s6;/rC:;1.735,0,0;.8675,-1.5027,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;2.6025,.4974,0;.8675,-2.5027,0;.8675,1.0077,0;2.1676,-1.2558,0;
Duplicates	ChEBI1040_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t1.sdf