CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39992 (12844)

Formula C₅H₇N₃O

MW 125.13

InChIKey KOLPWZCZXAMXKS-UHFFFAOYNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP -0.0563

PSA 60.91

MR 34.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.5356

PM7_Total_Energy_ev -1562.27149

PM7_Electronic_Energy_ev -7170.38891

PM7_Dipole_Debye 7.99207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 150.07

PM7_COSMO_Volue_cubic_ang 144.67

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 2.4857107519788917

OPENEYE_Name 6-amino-1-methyl-pyrimidin-2-one

SMILES c1cnc(=O)n(c1N)C

Canonical_SMILES Cn1c(N)ccnc1=O

InChI 1/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3

InChI_3D 1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3

AuxInfo 1/0/N:5,1,2,3,4,8,6,7,9/rA:16nCCCCCNNNOHHHHHHH/rB:s1;d1;;;d2s4;s3s4s5;s3;d4;s1;s2;s5;s5;s5;s8;s8;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,-.9976,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.2998,1.2513,0;-.8689,2.0026,0;

Duplicates ChEBI39992

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39992.sdf

Formula	C₅H₇N₃O
MW	125.13
InChIKey	KOLPWZCZXAMXKS-UHFFFAOYNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	-0.0563
PSA	60.91
MR	34.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.5356
PM7_Total_Energy_ev	-1562.27149
PM7_Electronic_Energy_ev	-7170.38891
PM7_Dipole_Debye	7.99207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	150.07
PM7_COSMO_Volue_cubic_ang	144.67
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	2.4857107519788917
OPENEYE_Name	6-amino-1-methyl-pyrimidin-2-one
SMILES	c1cnc(=O)n(c1N)C
Canonical_SMILES	Cn1c(N)ccnc1=O
InChI	1/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3
InChI_3D	1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3
AuxInfo	1/0/N:5,1,2,3,4,8,6,7,9/rA:16nCCCCCNNNOHHHHHHH/rB:s1;d1;;;d2s4;s3s4s5;s3;d4;s1;s2;s5;s5;s5;s8;s8;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,-.9976,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.2998,1.2513,0;-.8689,2.0026,0;
Duplicates	ChEBI39992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39992.sdf