CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195087 (108284)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey RQBADLNZUDDIRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

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 1.19

logP 1.2391

PSA 36.36

MR 55.0068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.99091

PM7_Total_Energy_ev -2084.56784

PM7_Electronic_Energy_ev -12104.70615

PM7_Dipole_Debye 1.47352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.057

PM7_LUMO_Energy_ev 0.295

PM7_COSMO_Area_square_ang 217.5

PM7_COSMO_Volue_cubic_ang 222.6

PM7_Electron_Affinity_ev -0.295

PM7_Ionization_Energy_ev 8.057

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -3.881

PM7_Electronigativity_ev 3.881

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 1.8034196599616859

OPENEYE_Name (6-pyrrolidin-1-yl-3-pyridyl)methanol

SMILES c1cc(ncc1CO)N2CCCC2

Canonical_SMILES OCc1ccc(nc1)N1CCCC1

InChI 1/C10H14N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,8H2

InChI_3D 1S/C10H14N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,8H2

AuxInfo 1/0/N:6,7,1,2,8,9,3,10,4,5,11,12,13/E:(1,2)(5,6)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s7;s4;s3d5;s5s8s9;s10;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.8222,3.2036,0;-3.3218,2.3356,0;-1.8444,2.9945,0;-2.6523,1.5906,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2791,3.4067,0;-2.6676,3.6791,0;-3.6564,1.9641,0;-3.7264,2.6292,0;-1.7926,3.4918,0;-1.3444,2.996,0;-2.4022,1.1577,0;-3.0569,1.2968,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates ChEBI195087

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195087.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	RQBADLNZUDDIRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
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	1.19
logP	1.2391
PSA	36.36
MR	55.0068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.99091
PM7_Total_Energy_ev	-2084.56784
PM7_Electronic_Energy_ev	-12104.70615
PM7_Dipole_Debye	1.47352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.057
PM7_LUMO_Energy_ev	0.295
PM7_COSMO_Area_square_ang	217.5
PM7_COSMO_Volue_cubic_ang	222.6
PM7_Electron_Affinity_ev	-0.295
PM7_Ionization_Energy_ev	8.057
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-3.881
PM7_Electronigativity_ev	3.881
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	1.8034196599616859
OPENEYE_Name	(6-pyrrolidin-1-yl-3-pyridyl)methanol
SMILES	c1cc(ncc1CO)N2CCCC2
Canonical_SMILES	OCc1ccc(nc1)N1CCCC1
InChI	1/C10H14N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,8H2
InChI_3D	1S/C10H14N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,8H2
AuxInfo	1/0/N:6,7,1,2,8,9,3,10,4,5,11,12,13/E:(1,2)(5,6)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s7;s4;s3d5;s5s8s9;s10;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.8222,3.2036,0;-3.3218,2.3356,0;-1.8444,2.9945,0;-2.6523,1.5906,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2791,3.4067,0;-2.6676,3.6791,0;-3.6564,1.9641,0;-3.7264,2.6292,0;-1.7926,3.4918,0;-1.3444,2.996,0;-2.4022,1.1577,0;-3.0569,1.2968,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	ChEBI195087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195087.sdf