CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194208_p0 (107491)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey YEHVHAZOHWSZJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.4811

PSA 59.47

MR 55.5349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.93718

PM7_Total_Energy_ev -2379.43021

PM7_Electronic_Energy_ev -14423.2498

PM7_Dipole_Debye 2.27085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 220.84

PM7_COSMO_Volue_cubic_ang 237.01

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.521711131735853

OPENEYE_Name (4-amino-1-piperidyl)-(2-furyl)methanone

SMILES c1cc(oc1)C(=O)N2CCC(CC2)N

Canonical_SMILES NC1CCN(CC1)C(=O)c1ccco1

InChI 1/C10H14N2O2/c11-8-3-5-12(6-4-8)10(13)9-2-1-7-14-9/h1-2,7-8H,3-6,11H2

InChI_3D 1S/C10H14N2O2/c11-8-3-5-12(6-4-8)10(13)9-2-1-7-14-9/h1-2,7-8H,3-6,11H2

AuxInfo 1/0/N:1,2,6,7,8,9,3,10,4,5,12,11,13,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;s6;s7;s6s7;s5s8s9;s10;d5;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;.866,3.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;1.7842,3.1027,0;2.1544,5.1728,0;.6001,4.8409,0;2.9473,3.798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.6161,-1.2553,0;.9521,-1.8113,0;

Duplicates ChEBI194208_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p0.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	YEHVHAZOHWSZJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.4811
PSA	59.47
MR	55.5349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.93718
PM7_Total_Energy_ev	-2379.43021
PM7_Electronic_Energy_ev	-14423.2498
PM7_Dipole_Debye	2.27085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	220.84
PM7_COSMO_Volue_cubic_ang	237.01
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.521711131735853
OPENEYE_Name	(4-amino-1-piperidyl)-(2-furyl)methanone
SMILES	c1cc(oc1)C(=O)N2CCC(CC2)N
Canonical_SMILES	NC1CCN(CC1)C(=O)c1ccco1
InChI	1/C10H14N2O2/c11-8-3-5-12(6-4-8)10(13)9-2-1-7-14-9/h1-2,7-8H,3-6,11H2
InChI_3D	1S/C10H14N2O2/c11-8-3-5-12(6-4-8)10(13)9-2-1-7-14-9/h1-2,7-8H,3-6,11H2
AuxInfo	1/0/N:1,2,6,7,8,9,3,10,4,5,12,11,13,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;s6;s7;s6s7;s5s8s9;s10;d5;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;.866,3.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;1.7842,3.1027,0;2.1544,5.1728,0;.6001,4.8409,0;2.9473,3.798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.6161,-1.2553,0;.9521,-1.8113,0;
Duplicates	ChEBI194208_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p0.sdf