CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194914 (108101)

Formula C₅H₈N₂O

MW 112.13

InChIKey CDQDMLWGTVLQEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP -0.0876

PSA 38.05

MR 29.6168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.93355

PM7_Total_Energy_ev -1389.22168

PM7_Electronic_Energy_ev -6199.41806

PM7_Dipole_Debye 3.68556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev 0.557

PM7_COSMO_Area_square_ang 146.38

PM7_COSMO_Volue_cubic_ang 140.14

PM7_Electron_Affinity_ev -0.557

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 10.078

PM7_Global_Hardness_ev 5.039

PM7_Global_Softness_ev 0.19845207382417146

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.25975

PM7_Electrophilicity_ev 1.9932847787259378

OPENEYE_Name (1-methylimidazol-2-yl)methanol

SMILES c1cn(c(n1)CO)C

Canonical_SMILES OCc1nccn1C

InChI 1/C5H8N2O/c1-7-3-2-6-5(7)4-8/h2-3,8H,4H2,1H3

InChI_3D 1S/C5H8N2O/c1-7-3-2-6-5(7)4-8/h2-3,8H,4H2,1H3

AuxInfo 1/0/N:4,1,2,5,3,6,7,8/rA:16nCCCCCNNOHHHHHHHH/rB:d1;;;s3;s1d3;s2s3s4;s5;s1;s2;s4;s4;s4;s5;s5;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;3.3206,2.0563,0;

Duplicates ChEBI194914

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194914.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194914.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194914.sdf

Formula	C₅H₈N₂O
MW	112.13
InChIKey	CDQDMLWGTVLQEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	-0.0876
PSA	38.05
MR	29.6168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.93355
PM7_Total_Energy_ev	-1389.22168
PM7_Electronic_Energy_ev	-6199.41806
PM7_Dipole_Debye	3.68556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	0.557
PM7_COSMO_Area_square_ang	146.38
PM7_COSMO_Volue_cubic_ang	140.14
PM7_Electron_Affinity_ev	-0.557
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	10.078
PM7_Global_Hardness_ev	5.039
PM7_Global_Softness_ev	0.19845207382417146
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.25975
PM7_Electrophilicity_ev	1.9932847787259378
OPENEYE_Name	(1-methylimidazol-2-yl)methanol
SMILES	c1cn(c(n1)CO)C
Canonical_SMILES	OCc1nccn1C
InChI	1/C5H8N2O/c1-7-3-2-6-5(7)4-8/h2-3,8H,4H2,1H3
InChI_3D	1S/C5H8N2O/c1-7-3-2-6-5(7)4-8/h2-3,8H,4H2,1H3
AuxInfo	1/0/N:4,1,2,5,3,6,7,8/rA:16nCCCCCNNOHHHHHHHH/rB:d1;;;s3;s1d3;s2s3s4;s5;s1;s2;s4;s4;s4;s5;s5;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;3.3206,2.0563,0;
Duplicates	ChEBI194914
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194914.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194914.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194914.sdf