CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15960 (12684)

Formula C₃HCl₂N₃O₃

MW 197.97

InChIKey CEJLBZWIKQJOAT-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP -1.2979

PSA 76.86

MR 38.0847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.92163

PM7_Total_Energy_ev -2358.58755

PM7_Electronic_Energy_ev -10315.03658

PM7_Dipole_Debye 0.09712

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.959

PM7_LUMO_Energy_ev -2.73

PM7_COSMO_Area_square_ang 172.12

PM7_COSMO_Volue_cubic_ang 171.5

PM7_Electron_Affinity_ev 2.73

PM7_Ionization_Energy_ev 10.959

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -6.8445

PM7_Electronigativity_ev 6.8445

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 5.69293720379147

OPENEYE_Name 1,3-dichloro-1,3,5-triazinane-2,4,6-trione

SMILES c1(=O)[nH]c(=O)n(c(=O)n1Cl)Cl

Canonical_SMILES O=c1n(Cl)c(=O)[nH]c(=O)n1Cl

InChI 1/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)/f/h6H

InChI_3D 1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)

AuxInfo 1/1/N:1,2,3,10,11,4,5,6,7,8,9/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:12nCCCNNNOOOClClH/rB:;;s1s2;s1s3;s2s3;d1;d2;d3;s5;s6;s4;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.8675,1.5077,0;2.6003,-1.5065,0;-.4326,-1.2558,0;

Duplicates DB15960

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15960.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15960.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15960.sdf

Formula	C₃HCl₂N₃O₃
MW	197.97
InChIKey	CEJLBZWIKQJOAT-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	-1.2979
PSA	76.86
MR	38.0847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.92163
PM7_Total_Energy_ev	-2358.58755
PM7_Electronic_Energy_ev	-10315.03658
PM7_Dipole_Debye	0.09712
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.959
PM7_LUMO_Energy_ev	-2.73
PM7_COSMO_Area_square_ang	172.12
PM7_COSMO_Volue_cubic_ang	171.5
PM7_Electron_Affinity_ev	2.73
PM7_Ionization_Energy_ev	10.959
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-6.8445
PM7_Electronigativity_ev	6.8445
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	5.69293720379147
OPENEYE_Name	1,3-dichloro-1,3,5-triazinane-2,4,6-trione
SMILES	c1(=O)[nH]c(=O)n(c(=O)n1Cl)Cl
Canonical_SMILES	O=c1n(Cl)c(=O)[nH]c(=O)n1Cl
InChI	1/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)/f/h6H
InChI_3D	1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)
AuxInfo	1/1/N:1,2,3,10,11,4,5,6,7,8,9/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:12nCCCNNNOOOClClH/rB:;;s1s2;s1s3;s2s3;d1;d2;d3;s5;s6;s4;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.8675,1.5077,0;2.6003,-1.5065,0;-.4326,-1.2558,0;
Duplicates	DB15960
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15960.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15960.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15960.sdf