CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179657 (95618)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey HKIPZBSQJPFABU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.4555

PSA 45.73

MR 59.0518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.89882

PM7_Total_Energy_ev -2301.78301

PM7_Electronic_Energy_ev -13146.57247

PM7_Dipole_Debye 1.72443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 228.65

PM7_COSMO_Volue_cubic_ang 233.35

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 2.7030716260366927

OPENEYE_Name [5-[(~{Z})-3,4-dihydro-2~{H}-pyridin-5-ylidenemethyl]-2-furyl]methanol

SMILES c1cc(oc1C=C2C=NCCC2)CO

Canonical_SMILES OCc1ccc(o1)/C=C1/CCCN=C1

InChI 1/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2

InChI_3D 1S/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2/b9-6-

AuxInfo 1/0/N:9,8,1,2,10,7,5,11,6,3,4,12,14,13/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s3w6;s6;s8;s9;s4;d5s10;s3s4;s11;s1;s2;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-2.7025,1.4896,0;-3.6823,1.6968,0;-2.5995,.495,0;-4.1843,.8301,0;-.8675,1.5027,0;-.8675,.4975,0;-1.7328,-.0038,0;;.8675,.4975,0;.8675,1.5027,0;-5.1789,.7259,0;0,2.0104,0;-3.5116,.084,0;-6.1734,.6218,0;-2.3308,1.8241,0;-3.8856,2.1536,0;-1.3012,1.7514,0;-1.7321,-.5038,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.1268,.2287,0;-5.2309,1.2232,0;-6.377,.1651,0;

Duplicates ChEBI179657

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179657.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	HKIPZBSQJPFABU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.4555
PSA	45.73
MR	59.0518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.89882
PM7_Total_Energy_ev	-2301.78301
PM7_Electronic_Energy_ev	-13146.57247
PM7_Dipole_Debye	1.72443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	228.65
PM7_COSMO_Volue_cubic_ang	233.35
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	2.7030716260366927
OPENEYE_Name	[5-[(~{Z})-3,4-dihydro-2~{H}-pyridin-5-ylidenemethyl]-2-furyl]methanol
SMILES	c1cc(oc1C=C2C=NCCC2)CO
Canonical_SMILES	OCc1ccc(o1)/C=C1/CCCN=C1
InChI	1/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2
InChI_3D	1S/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2/b9-6-
AuxInfo	1/0/N:9,8,1,2,10,7,5,11,6,3,4,12,14,13/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s3w6;s6;s8;s9;s4;d5s10;s3s4;s11;s1;s2;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-2.7025,1.4896,0;-3.6823,1.6968,0;-2.5995,.495,0;-4.1843,.8301,0;-.8675,1.5027,0;-.8675,.4975,0;-1.7328,-.0038,0;;.8675,.4975,0;.8675,1.5027,0;-5.1789,.7259,0;0,2.0104,0;-3.5116,.084,0;-6.1734,.6218,0;-2.3308,1.8241,0;-3.8856,2.1536,0;-1.3012,1.7514,0;-1.7321,-.5038,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.1268,.2287,0;-5.2309,1.2232,0;-6.377,.1651,0;
Duplicates	ChEBI179657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179657.sdf