CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188409_s0_p0 (102738)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey KPVVMDIEDRJBAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.3938

PSA 45.4

MR 48.6665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.05099

PM7_Total_Energy_ev -2056.68178

PM7_Electronic_Energy_ev -11629.32399

PM7_Dipole_Debye 2.09073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 200.29

PM7_COSMO_Volue_cubic_ang 208.13

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.1835

PM7_Electronigativity_ev 4.1835

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.8082107914040706

OPENEYE_Name (2~{R},3~{R})-2-(2-furyl)piperidin-3-ol

SMILES c1cc(oc1)C2C(CCCN2)O

Canonical_SMILES O[C@@H]1CCCN[C@H]1c1ccco1

InChI 1/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2

InChI_3D 1S/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2/t7-,9-/m1/s1

AuxInfo 1/0/N:5,1,6,2,7,3,9,4,8,10,12,11/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s4;s6s8;s7s8;s3s4;s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;/rC:2.2171,3.715,0;2.1768,2.7143,0;1.2784,4.0595,0;1.2132,2.441,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.6556,3.2767,0;2.5912,.7997,0;2.6327,3.9929,0;2.5695,2.4048,0;1.1433,4.5409,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;0,2.5104,0;2.9122,.4164,0;

Duplicates ChEBI188409_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	KPVVMDIEDRJBAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.3938
PSA	45.4
MR	48.6665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.05099
PM7_Total_Energy_ev	-2056.68178
PM7_Electronic_Energy_ev	-11629.32399
PM7_Dipole_Debye	2.09073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	200.29
PM7_COSMO_Volue_cubic_ang	208.13
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.1835
PM7_Electronigativity_ev	4.1835
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.8082107914040706
OPENEYE_Name	(2~{R},3~{R})-2-(2-furyl)piperidin-3-ol
SMILES	c1cc(oc1)C2C(CCCN2)O
Canonical_SMILES	O[C@@H]1CCCN[C@H]1c1ccco1
InChI	1/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2
InChI_3D	1S/C9H13NO2/c11-7-3-1-5-10-9(7)8-4-2-6-12-8/h2,4,6-7,9-11H,1,3,5H2/t7-,9-/m1/s1
AuxInfo	1/0/N:5,1,6,2,7,3,9,4,8,10,12,11/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s4;s6s8;s7s8;s3s4;s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;/rC:2.2171,3.715,0;2.1768,2.7143,0;1.2784,4.0595,0;1.2132,2.441,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.6556,3.2767,0;2.5912,.7997,0;2.6327,3.9929,0;2.5695,2.4048,0;1.1433,4.5409,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;0,2.5104,0;2.9122,.4164,0;
Duplicates	ChEBI188409_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p0.sdf