CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188409_s0_p7 (102739)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey KPVVMDIEDRJBAF-GUEXVBAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.608

PSA 49.98

MR 49.6292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.82775

PM7_Total_Energy_ev -2063.80518

PM7_Electronic_Energy_ev -11958.33789

PM7_Dipole_Debye 6.52032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.955

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 200.34

PM7_COSMO_Volue_cubic_ang 210.4

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 12.955

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -8.467

PM7_Electronigativity_ev 8.467

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 7.986863747771836

OPENEYE_Name (2~{R},3~{R})-2-(2-furyl)piperidin-1-ium-3-ol

SMILES c1cc(oc1)C2C(CCC[NH2+]2)O

Canonical_SMILES O[C@@H]1CCC[NH2+][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/p+1/fC9H14NO2/h10H/q+1

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/p+1/t7-,9-/m1/s1

AuxInfo 1/1/N:5,1,6,2,7,3,9,4,8,10,12,11/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s4;s6s8;s7s8;s3s4;s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s10;/rC:2.4764,4.4187,0;2.4361,3.4181,0;1.5377,4.7633,0;1.4725,3.1448,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.9149,3.9804,0;2.5912,.7997,0;2.892,4.6967,0;2.8288,3.1086,0;1.4026,5.2447,0;-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;-.3221,2.3928,0;2.9122,.4164,0;.3221,2.3928,0;

Duplicates ChEBI188409_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	KPVVMDIEDRJBAF-GUEXVBAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.608
PSA	49.98
MR	49.6292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.82775
PM7_Total_Energy_ev	-2063.80518
PM7_Electronic_Energy_ev	-11958.33789
PM7_Dipole_Debye	6.52032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.955
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	200.34
PM7_COSMO_Volue_cubic_ang	210.4
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	12.955
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-8.467
PM7_Electronigativity_ev	8.467
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	7.986863747771836
OPENEYE_Name	(2~{R},3~{R})-2-(2-furyl)piperidin-1-ium-3-ol
SMILES	c1cc(oc1)C2C(CCC[NH2+]2)O
Canonical_SMILES	O[C@@H]1CCC[NH2+][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/p+1/fC9H14NO2/h10H/q+1
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/p+1/t7-,9-/m1/s1
AuxInfo	1/1/N:5,1,6,2,7,3,9,4,8,10,12,11/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s4;s6s8;s7s8;s3s4;s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s10;/rC:2.4764,4.4187,0;2.4361,3.4181,0;1.5377,4.7633,0;1.4725,3.1448,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.9149,3.9804,0;2.5912,.7997,0;2.892,4.6967,0;2.8288,3.1086,0;1.4026,5.2447,0;-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;-.3221,2.3928,0;2.9122,.4164,0;.3221,2.3928,0;
Duplicates	ChEBI188409_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188409_s0_p7.sdf