CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27797_t1 (7836)

Formula C₃H₃ClN₄O

MW 146.54

InChIKey GHCVXTFBVDVFGE-PTAWIYCUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.0183

PSA 84.66

MR 32.0671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.48455

PM7_Total_Energy_ev -1715.45069

PM7_Electronic_Energy_ev -7130.52105

PM7_Dipole_Debye 3.94172

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.393

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 149.59

PM7_COSMO_Volue_cubic_ang 139.63

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 10.393

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -5.786

PM7_Electronigativity_ev 5.786

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 3.6333618406772303

OPENEYE_Name 4-amino-6-chloro-1~{H}-1,3,5-triazin-2-one

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

Canonical_SMILES Nc1nc(Cl)[nH]c(=O)n1

InChI 1/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)/f/h7H,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;s2s3;s1;d2;s3;s6;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.5104,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI27797_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t1.sdf

Formula	C₃H₃ClN₄O
MW	146.54
InChIKey	GHCVXTFBVDVFGE-PTAWIYCUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.0183
PSA	84.66
MR	32.0671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.48455
PM7_Total_Energy_ev	-1715.45069
PM7_Electronic_Energy_ev	-7130.52105
PM7_Dipole_Debye	3.94172
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.393
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	149.59
PM7_COSMO_Volue_cubic_ang	139.63
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	10.393
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-5.786
PM7_Electronigativity_ev	5.786
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	3.6333618406772303
OPENEYE_Name	4-amino-6-chloro-1~{H}-1,3,5-triazin-2-one
SMILES	c1(nc(=O)[nH]c(n1)Cl)N
Canonical_SMILES	Nc1nc(Cl)[nH]c(=O)n1
InChI	1/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)/f/h7H,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;s2s3;s1;d2;s3;s6;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.5104,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI27797_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27797_t1.sdf