CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190860 (104742)

Formula C₅H₆N₂O

MW 110.12

InChIKey OEYVFRVNVPKHQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.0311

PSA 46.01

MR 28.1598

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.31357

PM7_Total_Energy_ev -1362.20515

PM7_Electronic_Energy_ev -5665.02281

PM7_Dipole_Debye 2.70727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 140.87

PM7_COSMO_Volue_cubic_ang 130.67

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 9.854

PM7_Global_Hardness_ev 4.927

PM7_Global_Softness_ev 0.20296326364927947

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.23175

PM7_Electrophilicity_ev 3.1405489141465397

OPENEYE_Name pyrimidin-4-ylmethanol

SMILES c1cncnc1CO

Canonical_SMILES OCc1ccncn1

InChI 1/C5H6N2O/c8-3-5-1-2-6-4-7-5/h1-2,4,8H,3H2

InChI_3D 1S/C5H6N2O/c8-3-5-1-2-6-4-7-5/h1-2,4,8H,3H2

AuxInfo 1/0/N:1,2,5,3,4,6,7,8/rA:14nCCCCCNNOHHHHHH/rB:d1;;s1;s4;s2d3;s3d4;s5;s1;s2;s3;s5;s5;s8;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;1.3674,-1.4976,0;.3674,-1.4976,0;1.3004,-2.7476,0;

Duplicates ChEBI190860

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190860.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	OEYVFRVNVPKHQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.0311
PSA	46.01
MR	28.1598
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.31357
PM7_Total_Energy_ev	-1362.20515
PM7_Electronic_Energy_ev	-5665.02281
PM7_Dipole_Debye	2.70727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	140.87
PM7_COSMO_Volue_cubic_ang	130.67
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	9.854
PM7_Global_Hardness_ev	4.927
PM7_Global_Softness_ev	0.20296326364927947
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.23175
PM7_Electrophilicity_ev	3.1405489141465397
OPENEYE_Name	pyrimidin-4-ylmethanol
SMILES	c1cncnc1CO
Canonical_SMILES	OCc1ccncn1
InChI	1/C5H6N2O/c8-3-5-1-2-6-4-7-5/h1-2,4,8H,3H2
InChI_3D	1S/C5H6N2O/c8-3-5-1-2-6-4-7-5/h1-2,4,8H,3H2
AuxInfo	1/0/N:1,2,5,3,4,6,7,8/rA:14nCCCCCNNOHHHHHH/rB:d1;;s1;s4;s2d3;s3d4;s5;s1;s2;s3;s5;s5;s8;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;1.3674,-1.4976,0;.3674,-1.4976,0;1.3004,-2.7476,0;
Duplicates	ChEBI190860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190860.sdf