CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27551_t0 (7672)

Formula C₅H₇N₃O

MW 125.13

InChIKey LRSASMSXMSNRBT-KOOMONESNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 0.2417

PSA 71.77

MR 34.2281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.74528

PM7_Total_Energy_ev -1562.75795

PM7_Electronic_Energy_ev -7074.386

PM7_Dipole_Debye 7.19665

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 152.22

PM7_COSMO_Volue_cubic_ang 145.69

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 9.215

PM7_Global_Hardness_ev 4.6075

PM7_Global_Softness_ev 0.21703743895822028

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -1.151875

PM7_Electrophilicity_ev 2.5880165219750406

OPENEYE_Name 4-amino-5-methyl-1~{H}-pyrimidin-2-one

SMILES c1c(c(nc(=O)[nH]1)N)C

Canonical_SMILES Cc1c[nH]c(=O)nc1N

InChI 1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/f/h7H,6H2

InChI_3D 1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

AuxInfo 1/1/N:5,1,2,3,4,8,7,6,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:d1;s2;;s2;d3s4;s1s4;s3;d4;s1;s5;s5;s5;s7;s8;s8;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.8674,2.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;

Duplicates ChEBI27551_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27551_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27551_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27551_t0.sdf

Formula	C₅H₇N₃O
MW	125.13
InChIKey	LRSASMSXMSNRBT-KOOMONESNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	0.2417
PSA	71.77
MR	34.2281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.74528
PM7_Total_Energy_ev	-1562.75795
PM7_Electronic_Energy_ev	-7074.386
PM7_Dipole_Debye	7.19665
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	152.22
PM7_COSMO_Volue_cubic_ang	145.69
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	9.215
PM7_Global_Hardness_ev	4.6075
PM7_Global_Softness_ev	0.21703743895822028
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-1.151875
PM7_Electrophilicity_ev	2.5880165219750406
OPENEYE_Name	4-amino-5-methyl-1~{H}-pyrimidin-2-one
SMILES	c1c(c(nc(=O)[nH]1)N)C
Canonical_SMILES	Cc1c[nH]c(=O)nc1N
InChI	1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/f/h7H,6H2
InChI_3D	1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
AuxInfo	1/1/N:5,1,2,3,4,8,7,6,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:d1;s2;;s2;d3s4;s1s4;s3;d4;s1;s5;s5;s5;s7;s8;s8;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.8674,2.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;
Duplicates	ChEBI27551_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27551_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27551_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27551_t0.sdf