CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194208_p7 (107492)

Formula C₁₀H₁₅N₂O₂

MW 195.24

InChIKey YEHVHAZOHWSZJH-NDVPGAPMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.064

PSA 61.09

MR 56.7926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.9947

PM7_Total_Energy_ev -2386.24911

PM7_Electronic_Energy_ev -14740.4009

PM7_Dipole_Debye 17.49997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.134

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 222.03

PM7_COSMO_Volue_cubic_ang 239.29

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 12.134

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -7.9765

PM7_Electronigativity_ev 7.9765

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 7.651780186410102

OPENEYE_Name [1-(furan-2-carbonyl)-4-piperidyl]ammonium

SMILES c1cc(oc1)C(=O)N2CCC(CC2)[NH3+]

Canonical_SMILES O=C(c1ccco1)N1CCC(CC1)[NH3+]

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/p+1/fC10H15N2O2/h11H/q+1

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/p+1

AuxInfo 1/1/N:1,2,6,7,8,9,3,10,4,5,12,11,13,14/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/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;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;

Duplicates ChEBI194208_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p7.sdf

Formula	C₁₀H₁₅N₂O₂
MW	195.24
InChIKey	YEHVHAZOHWSZJH-NDVPGAPMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.064
PSA	61.09
MR	56.7926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.9947
PM7_Total_Energy_ev	-2386.24911
PM7_Electronic_Energy_ev	-14740.4009
PM7_Dipole_Debye	17.49997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.134
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	222.03
PM7_COSMO_Volue_cubic_ang	239.29
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	12.134
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-7.9765
PM7_Electronigativity_ev	7.9765
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	7.651780186410102
OPENEYE_Name	[1-(furan-2-carbonyl)-4-piperidyl]ammonium
SMILES	c1cc(oc1)C(=O)N2CCC(CC2)[NH3+]
Canonical_SMILES	O=C(c1ccco1)N1CCC(CC1)[NH3+]
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/p+1/fC10H15N2O2/h11H/q+1
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/p+1
AuxInfo	1/1/N:1,2,6,7,8,9,3,10,4,5,12,11,13,14/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/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;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;
Duplicates	ChEBI194208_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194208_p7.sdf