CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194585 (107757)

Formula C₄H₅N₃O

MW 111.1

InChIKey NVYMOVCPYONOSF-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.37

logP 0.3456

PSA 72.03

MR 28.4594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.08623

PM7_Total_Energy_ev -1412.07699

PM7_Electronic_Energy_ev -5769.26742

PM7_Dipole_Debye 1.27818

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 135.48

PM7_COSMO_Volue_cubic_ang 124.18

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.797857568533969

OPENEYE_Name 2-aminopyrimidin-5-ol

SMILES c1c(cnc(n1)N)O

Canonical_SMILES Oc1cnc(nc1)N

InChI 1/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)/f/h5H2

InChI_3D 1S/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8/E:(1,2)(6,7)/F:m/E:m/rA:13nCCCCNNNOHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s1;s2;s7;s7;s8;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8646,-1.0012,0;

Duplicates ChEBI194585

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194585.sdf

Formula	C₄H₅N₃O
MW	111.1
InChIKey	NVYMOVCPYONOSF-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.37
logP	0.3456
PSA	72.03
MR	28.4594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.08623
PM7_Total_Energy_ev	-1412.07699
PM7_Electronic_Energy_ev	-5769.26742
PM7_Dipole_Debye	1.27818
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	135.48
PM7_COSMO_Volue_cubic_ang	124.18
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.797857568533969
OPENEYE_Name	2-aminopyrimidin-5-ol
SMILES	c1c(cnc(n1)N)O
Canonical_SMILES	Oc1cnc(nc1)N
InChI	1/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)/f/h5H2
InChI_3D	1S/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8/E:(1,2)(6,7)/F:m/E:m/rA:13nCCCCNNNOHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s1;s2;s7;s7;s8;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;3.2543,2.3757,0;3.6852,1.6245,0;-.8646,-1.0012,0;
Duplicates	ChEBI194585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194585.sdf