CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21839_t1 (7360)

Formula C₅H₇N₃O

MW 125.13

InChIKey PJKKQFAEFWCNAQ-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP -0.1154

PSA 57.78

MR 34.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.04874

PM7_Total_Energy_ev -1562.16798

PM7_Electronic_Energy_ev -7043.386

PM7_Dipole_Debye 8.39384

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 154.31

PM7_COSMO_Volue_cubic_ang 145.33

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 2.4820592134334953

OPENEYE_Name 6-(methylamino)-1~{H}-pyrimidin-2-one

SMILES c1cnc(=O)[nH]c1NC

Canonical_SMILES CNc1ccnc(=O)[nH]1

InChI 1/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)/f/h6,8H

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

AuxInfo 1/1/N:5,1,2,3,4,8,7,6,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:s1;d1;;;s3s4;d2s4;s3s5;d4;s1;s2;s5;s5;s5;s6;s8;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.732,1.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,-.9976,0;-1.4808,.5678,0;-2.1643,.7488,0;-1.9833,1.4324,0;.8674,2.0126,0;-.8689,2.0026,0;

Duplicates ChEBI21839_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t1.sdf

Formula	C₅H₇N₃O
MW	125.13
InChIKey	PJKKQFAEFWCNAQ-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	-0.1154
PSA	57.78
MR	34.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.04874
PM7_Total_Energy_ev	-1562.16798
PM7_Electronic_Energy_ev	-7043.386
PM7_Dipole_Debye	8.39384
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	154.31
PM7_COSMO_Volue_cubic_ang	145.33
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	2.4820592134334953
OPENEYE_Name	6-(methylamino)-1~{H}-pyrimidin-2-one
SMILES	c1cnc(=O)[nH]c1NC
Canonical_SMILES	CNc1ccnc(=O)[nH]1
InChI	1/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)/f/h6,8H
InChI_3D	1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)
AuxInfo	1/1/N:5,1,2,3,4,8,7,6,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:s1;d1;;;s3s4;d2s4;s3s5;d4;s1;s2;s5;s5;s5;s6;s8;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.732,1.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-.2506,0;.8674,-.9976,0;-1.4808,.5678,0;-2.1643,.7488,0;-1.9833,1.4324,0;.8674,2.0126,0;-.8689,2.0026,0;
Duplicates	ChEBI21839_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t1.sdf