CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04145 (4444)

Formula C₆H₇NO

MW 109.13

InChIKey MVQVNTPHUGQQHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 0.29

logP 0.5739

PSA 33.12

MR 30.3648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.44953

PM7_Total_Energy_ev -1312.44698

PM7_Electronic_Energy_ev -5588.56673

PM7_Dipole_Debye 2.46318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 144.36

PM7_COSMO_Volue_cubic_ang 135.41

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 9.797

PM7_Global_Hardness_ev 4.8985

PM7_Global_Softness_ev 0.20414412575278146

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.224625

PM7_Electrophilicity_ev 2.6940804583035622

OPENEYE_Name 3-pyridylmethanol

SMILES c1cc(cnc1)CO

Canonical_SMILES OCc1cccnc1

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;s1;s2;s3;s4;s6;s6;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates DB04145

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04145.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04145.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04145.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	MVQVNTPHUGQQHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	0.29
logP	0.5739
PSA	33.12
MR	30.3648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.44953
PM7_Total_Energy_ev	-1312.44698
PM7_Electronic_Energy_ev	-5588.56673
PM7_Dipole_Debye	2.46318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	144.36
PM7_COSMO_Volue_cubic_ang	135.41
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	9.797
PM7_Global_Hardness_ev	4.8985
PM7_Global_Softness_ev	0.20414412575278146
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.224625
PM7_Electrophilicity_ev	2.6940804583035622
OPENEYE_Name	3-pyridylmethanol
SMILES	c1cc(cnc1)CO
Canonical_SMILES	OCc1cccnc1
InChI	1/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
InChI_3D	1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;s1;s2;s3;s4;s6;s6;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	DB04145
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04145.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04145.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04145.sdf