CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183768 (98555)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey WQOSVYASWDJHLK-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.8803

PSA 57.61

MR 76.5328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.75884

PM7_Total_Energy_ev -3171.98505

PM7_Electronic_Energy_ev -21369.45973

PM7_Dipole_Debye 3.3427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 295

PM7_COSMO_Volue_cubic_ang 325.15

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 9.518

PM7_Global_Hardness_ev 4.759

PM7_Global_Softness_ev 0.21012817818869511

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.18975

PM7_Electrophilicity_ev 2.185618932548855

OPENEYE_Name 1-(3-phenylpropanoyl)piperidine-4-carboxylic acid

SMILES c1ccc(cc1)CCC(=O)N2CCC(CC2)C(=O)O

Canonical_SMILES O=C(N1CCC(CC1)C(=O)O)CCc1ccccc1

InChI 1/C15H19NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-5,13H,6-11H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H19NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-5,13H,6-11H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,14,15,9,10,11,12,6,13,8,7,16,18,17,19/E:(2,3)(4,5)(8,9)(10,11)(18,19)/F:1,2,3,4,5,14,15,9,10,11,12,6,13,8,7,16,18,19,17/E:(2,3)(4,5)(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s7s9s10;s6;s8s14;s8s11s12;d7;d8;s7;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s19;/rC:4.3391,5.5156,0;4.342,4.5156,0;3.4745,6.0181,0;3.4715,4.013,0;2.604,5.5155,0;2.5981,4.5104,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;.7807,-2.281,0;-.866,3.5104,0;2.1086,-1.169,0;4.7721,5.7656,0;4.7754,4.2662,0;3.4753,6.5181,0;3.473,3.513,0;2.1717,5.7668,0;-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;1.9821,3.5774,0;1.4821,4.4434,0;.616,3.9434,0;1.116,3.0774,0;2.4296,-1.5523,0;

Duplicates ChEBI183768

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183768.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	WQOSVYASWDJHLK-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.8803
PSA	57.61
MR	76.5328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.75884
PM7_Total_Energy_ev	-3171.98505
PM7_Electronic_Energy_ev	-21369.45973
PM7_Dipole_Debye	3.3427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	295
PM7_COSMO_Volue_cubic_ang	325.15
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	9.518
PM7_Global_Hardness_ev	4.759
PM7_Global_Softness_ev	0.21012817818869511
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.18975
PM7_Electrophilicity_ev	2.185618932548855
OPENEYE_Name	1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
SMILES	c1ccc(cc1)CCC(=O)N2CCC(CC2)C(=O)O
Canonical_SMILES	O=C(N1CCC(CC1)C(=O)O)CCc1ccccc1
InChI	1/C15H19NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-5,13H,6-11H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H19NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-5,13H,6-11H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,14,15,9,10,11,12,6,13,8,7,16,18,17,19/E:(2,3)(4,5)(8,9)(10,11)(18,19)/F:1,2,3,4,5,14,15,9,10,11,12,6,13,8,7,16,18,19,17/E:(2,3)(4,5)(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s7s9s10;s6;s8s14;s8s11s12;d7;d8;s7;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s19;/rC:4.3391,5.5156,0;4.342,4.5156,0;3.4745,6.0181,0;3.4715,4.013,0;2.604,5.5155,0;2.5981,4.5104,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;.7807,-2.281,0;-.866,3.5104,0;2.1086,-1.169,0;4.7721,5.7656,0;4.7754,4.2662,0;3.4753,6.5181,0;3.473,3.513,0;2.1717,5.7668,0;-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;1.9821,3.5774,0;1.4821,4.4434,0;.616,3.9434,0;1.116,3.0774,0;2.4296,-1.5523,0;
Duplicates	ChEBI183768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183768.sdf