CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28646_t1 (8324)

Formula C₃H₅N₅O

MW 127.11

InChIKey MASBWURJQFFLOO-OBVIYLKKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -0.5083

PSA 110.68

MR 31.4615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.97342

PM7_Total_Energy_ev -1662.12477

PM7_Electronic_Energy_ev -7255.19013

PM7_Dipole_Debye 6.73642

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 143.32

PM7_COSMO_Volue_cubic_ang 131.68

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 2.664703488372093

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

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

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

InChI 1/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/f/h7H,4-5H2

InChI_3D 1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9/E:(1,2)(4,5)(7,8)/F:2,1,3,8,7,4,6,5,9/rA:14nCCCNNNNNOHHHHH/rB:;;s1d2;d1s3;s2s3;s1;s2;d3;s6;s7;s7;s8;s8;/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;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI28646_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t1.sdf

Formula	C₃H₅N₅O
MW	127.11
InChIKey	MASBWURJQFFLOO-OBVIYLKKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-0.5083
PSA	110.68
MR	31.4615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.97342
PM7_Total_Energy_ev	-1662.12477
PM7_Electronic_Energy_ev	-7255.19013
PM7_Dipole_Debye	6.73642
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	143.32
PM7_COSMO_Volue_cubic_ang	131.68
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	2.664703488372093
OPENEYE_Name	4,6-diamino-1~{H}-1,3,5-triazin-2-one
SMILES	c1(nc([nH]c(=O)n1)N)N
Canonical_SMILES	Nc1nc(N)[nH]c(=O)n1
InChI	1/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/f/h7H,4-5H2
InChI_3D	1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9/E:(1,2)(4,5)(7,8)/F:2,1,3,8,7,4,6,5,9/rA:14nCCCNNNNNOHHHHH/rB:;;s1d2;d1s3;s2s3;s1;s2;d3;s6;s7;s7;s8;s8;/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;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI28646_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t1.sdf