CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27797_t0 (7835)

Formula C₃H₃ClN₄O

MW 146.54

InChIKey GHCVXTFBVDVFGE-LJRFYTFTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.394

PSA 84.92

MR 31.2644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.01035

PM7_Total_Energy_ev -1715.12253

PM7_Electronic_Energy_ev -7106.16453

PM7_Dipole_Debye 4.46585

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.603

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 149.25

PM7_COSMO_Volue_cubic_ang 139.06

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 10.603

PM7_Energy_Gap_ev 9.484

PM7_Global_Hardness_ev 4.742

PM7_Global_Softness_ev 0.21088148460565162

PM7_Chemical_Potential_ev -5.861

PM7_Electronigativity_ev 5.861

PM7_Back_Donation_Energy_ev -1.1855

PM7_Electrophilicity_ev 3.6220287853226485

OPENEYE_Name 4-amino-6-chloro-1,3,5-triazin-2-ol

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

Canonical_SMILES Nc1nc(O)nc(n1)Cl

InChI 1/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)/f/h9H,5H2

InChI_3D 1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)

AuxInfo 1/1/N:3,1,2,9,7,5,6,4,8/F:m/rA:12nCCCNNNNOClHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;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;-.869,.9974,0;1.3005,-2.7527,0;

Duplicates ChEBI27797_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t0.sdf

Formula	C₃H₃ClN₄O
MW	146.54
InChIKey	GHCVXTFBVDVFGE-LJRFYTFTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.394
PSA	84.92
MR	31.2644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.01035
PM7_Total_Energy_ev	-1715.12253
PM7_Electronic_Energy_ev	-7106.16453
PM7_Dipole_Debye	4.46585
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.603
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	149.25
PM7_COSMO_Volue_cubic_ang	139.06
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	10.603
PM7_Energy_Gap_ev	9.484
PM7_Global_Hardness_ev	4.742
PM7_Global_Softness_ev	0.21088148460565162
PM7_Chemical_Potential_ev	-5.861
PM7_Electronigativity_ev	5.861
PM7_Back_Donation_Energy_ev	-1.1855
PM7_Electrophilicity_ev	3.6220287853226485
OPENEYE_Name	4-amino-6-chloro-1,3,5-triazin-2-ol
SMILES	c1(nc(nc(n1)Cl)O)N
Canonical_SMILES	Nc1nc(O)nc(n1)Cl
InChI	1/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)/f/h9H,5H2
InChI_3D	1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)
AuxInfo	1/1/N:3,1,2,9,7,5,6,4,8/F:m/rA:12nCCCNNNNOClHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;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;-.869,.9974,0;1.3005,-2.7527,0;
Duplicates	ChEBI27797_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t0.sdf