CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194840 (108026)

Formula C₈H₈N₂O

MW 148.16

InChIKey IEOADZOTWIMSMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

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 0.13

logP 0.8266

PSA 37.53

MR 41.3198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.47623

PM7_Total_Energy_ev -1757.0774

PM7_Electronic_Energy_ev -8827.47827

PM7_Dipole_Debye 5.56723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 177.71

PM7_COSMO_Volue_cubic_ang 174.98

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.8045756097560974

OPENEYE_Name imidazo[1,2-a]pyridin-6-ylmethanol

SMILES c1cn2c(n1)ccc(c2)CO

Canonical_SMILES OCc1ccc2n(c1)ccn2

InChI 1/C8H8N2O/c11-6-7-1-2-8-9-3-4-10(8)5-7/h1-5,11H,6H2

InChI_3D 1S/C8H8N2O/c11-6-7-1-2-8-9-3-4-10(8)5-7/h1-5,11H,6H2

AuxInfo 1/0/N:5,4,1,2,6,8,7,3,9,10,11/rA:19nCCCCCCCCNNOHHHHHHHH/rB:d1;;s3;d4;;s5d6;s7;s1d3;s2s3s6;s8;s1;s2;s4;s5;s6;s8;s8;s11;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;-1.735,2.0008,0;3.7858,.5022,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.1162,1.0695,0;-.6187,1.937,0;-2.1672,1.7495,0;

Duplicates ChEBI194840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194840.sdf

Formula	C₈H₈N₂O
MW	148.16
InChIKey	IEOADZOTWIMSMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
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	0.13
logP	0.8266
PSA	37.53
MR	41.3198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.47623
PM7_Total_Energy_ev	-1757.0774
PM7_Electronic_Energy_ev	-8827.47827
PM7_Dipole_Debye	5.56723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	177.71
PM7_COSMO_Volue_cubic_ang	174.98
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.8045756097560974
OPENEYE_Name	imidazo[1,2-a]pyridin-6-ylmethanol
SMILES	c1cn2c(n1)ccc(c2)CO
Canonical_SMILES	OCc1ccc2n(c1)ccn2
InChI	1/C8H8N2O/c11-6-7-1-2-8-9-3-4-10(8)5-7/h1-5,11H,6H2
InChI_3D	1S/C8H8N2O/c11-6-7-1-2-8-9-3-4-10(8)5-7/h1-5,11H,6H2
AuxInfo	1/0/N:5,4,1,2,6,8,7,3,9,10,11/rA:19nCCCCCCCCNNOHHHHHHHH/rB:d1;;s3;d4;;s5d6;s7;s1d3;s2s3s6;s8;s1;s2;s4;s5;s6;s8;s8;s11;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;-1.735,2.0008,0;3.7858,.5022,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.1162,1.0695,0;-.6187,1.937,0;-2.1672,1.7495,0;
Duplicates	ChEBI194840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194840.sdf