CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1040_t0 (249)

Formula C₃H₂ClN₃O₂

MW 147.52

InChIKey YDHNHFNGJCKAIZ-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.0638

PSA 79.13

MR 28.883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.83345

PM7_Total_Energy_ev -1810.24707

PM7_Electronic_Energy_ev -7213.0638

PM7_Dipole_Debye 1.60873

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.659

PM7_LUMO_Energy_ev -1.544

PM7_COSMO_Area_square_ang 145.21

PM7_COSMO_Volue_cubic_ang 135.1

PM7_Electron_Affinity_ev 1.544

PM7_Ionization_Energy_ev 11.659

PM7_Energy_Gap_ev 10.115

PM7_Global_Hardness_ev 5.0575

PM7_Global_Softness_ev 0.1977261492832427

PM7_Chemical_Potential_ev -6.6015

PM7_Electronigativity_ev 6.6015

PM7_Back_Donation_Energy_ev -1.264375

PM7_Electrophilicity_ev 4.3084332427088485

OPENEYE_Name 6-chloro-1,3,5-triazine-2,4-diol

SMILES c1(nc(nc(n1)Cl)O)O

Canonical_SMILES Oc1nc(O)nc(n1)Cl

InChI 1/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/f/h8-9H

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:m/E:m/rA:11nCCCNNNOOClHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s8;/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;-1.2998,.2462,0;1.3005,-2.7527,0;

Duplicates ChEBI1040_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t0.sdf

Formula	C₃H₂ClN₃O₂
MW	147.52
InChIKey	YDHNHFNGJCKAIZ-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.0638
PSA	79.13
MR	28.883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.83345
PM7_Total_Energy_ev	-1810.24707
PM7_Electronic_Energy_ev	-7213.0638
PM7_Dipole_Debye	1.60873
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.659
PM7_LUMO_Energy_ev	-1.544
PM7_COSMO_Area_square_ang	145.21
PM7_COSMO_Volue_cubic_ang	135.1
PM7_Electron_Affinity_ev	1.544
PM7_Ionization_Energy_ev	11.659
PM7_Energy_Gap_ev	10.115
PM7_Global_Hardness_ev	5.0575
PM7_Global_Softness_ev	0.1977261492832427
PM7_Chemical_Potential_ev	-6.6015
PM7_Electronigativity_ev	6.6015
PM7_Back_Donation_Energy_ev	-1.264375
PM7_Electrophilicity_ev	4.3084332427088485
OPENEYE_Name	6-chloro-1,3,5-triazine-2,4-diol
SMILES	c1(nc(nc(n1)Cl)O)O
Canonical_SMILES	Oc1nc(O)nc(n1)Cl
InChI	1/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/f/h8-9H
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:m/E:m/rA:11nCCCNNNOOClHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s8;/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;-1.2998,.2462,0;1.3005,-2.7527,0;
Duplicates	ChEBI1040_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1040_t0.sdf