CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195070 (108264)

Formula C₆H₇NO

MW 109.13

InChIKey SHNUBALDGXWUJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 0.5739

PSA 33.12

MR 30.3648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.53139

PM7_Total_Energy_ev -1312.45023

PM7_Electronic_Energy_ev -5589.18742

PM7_Dipole_Debye 1.04913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.033

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 144.72

PM7_COSMO_Volue_cubic_ang 134.93

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 10.033

PM7_Energy_Gap_ev 9.813

PM7_Global_Hardness_ev 4.9065

PM7_Global_Softness_ev 0.2038112707632732

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -1.226625

PM7_Electrophilicity_ev 2.678182232752471

OPENEYE_Name 2-pyridylmethanol

SMILES c1ccnc(c1)CO

Canonical_SMILES OCc1ccccn1

InChI 1/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

InChI_3D 1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;s6;s1;s2;s3;s4;s6;s6;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;

Duplicates ChEBI195070

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195070.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	SHNUBALDGXWUJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	0.5739
PSA	33.12
MR	30.3648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.53139
PM7_Total_Energy_ev	-1312.45023
PM7_Electronic_Energy_ev	-5589.18742
PM7_Dipole_Debye	1.04913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.033
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	144.72
PM7_COSMO_Volue_cubic_ang	134.93
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	10.033
PM7_Energy_Gap_ev	9.813
PM7_Global_Hardness_ev	4.9065
PM7_Global_Softness_ev	0.2038112707632732
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-1.226625
PM7_Electrophilicity_ev	2.678182232752471
OPENEYE_Name	2-pyridylmethanol
SMILES	c1ccnc(c1)CO
Canonical_SMILES	OCc1ccccn1
InChI	1/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
InChI_3D	1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;s6;s1;s2;s3;s4;s6;s6;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;
Duplicates	ChEBI195070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195070.sdf