CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186907_s0_p0 (101385)

Formula C₇H₁₁NO₄

MW 173.17

InChIKey SOOPBZRXJMNXTF-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.95

logP -0.0049

PSA 86.63

MR 43.9093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.39673

PM7_Total_Energy_ev -2376.35204

PM7_Electronic_Energy_ev -12241.93779

PM7_Dipole_Debye 4.27378

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 0.515

PM7_COSMO_Area_square_ang 192.76

PM7_COSMO_Volue_cubic_ang 198.11

PM7_Electron_Affinity_ev -0.515

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 10.239

PM7_Global_Hardness_ev 5.1195

PM7_Global_Softness_ev 0.19533157534915518

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.279875

PM7_Electrophilicity_ev 2.07065340853599

OPENEYE_Name (2~{S},6~{R})-piperidine-2,6-dicarboxylic acid

SMILES C(=O)(C1CCCC(N1)C(=O)O)O

Canonical_SMILES OC(=O)[C@@H]1CCC[C@@H](N1)C(=O)O

InChI 1/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,11,10,12/E:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:3,4,5,6,7,1,2,8,11,9,12,10/E:(2,3)(4,5)(6,7)(9,11)(10,12)/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:-2.5903,1.1954,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.2346,1.9602,0;2.458,3.3146,0;-2.9305,.2551,0;.8327,3.9134,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;-3.4227,.1673,0;1.0056,4.3825,0;

Duplicates ChEBI186907_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p0.sdf

Formula	C₇H₁₁NO₄
MW	173.17
InChIKey	SOOPBZRXJMNXTF-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.95
logP	-0.0049
PSA	86.63
MR	43.9093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.39673
PM7_Total_Energy_ev	-2376.35204
PM7_Electronic_Energy_ev	-12241.93779
PM7_Dipole_Debye	4.27378
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	0.515
PM7_COSMO_Area_square_ang	192.76
PM7_COSMO_Volue_cubic_ang	198.11
PM7_Electron_Affinity_ev	-0.515
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	10.239
PM7_Global_Hardness_ev	5.1195
PM7_Global_Softness_ev	0.19533157534915518
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.279875
PM7_Electrophilicity_ev	2.07065340853599
OPENEYE_Name	(2~{S},6~{R})-piperidine-2,6-dicarboxylic acid
SMILES	C(=O)(C1CCCC(N1)C(=O)O)O
Canonical_SMILES	OC(=O)[C@@H]1CCC[C@@H](N1)C(=O)O
InChI	1/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,11,10,12/E:(2,3)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:3,4,5,6,7,1,2,8,11,9,12,10/E:(2,3)(4,5)(6,7)(9,11)(10,12)/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:-2.5903,1.1954,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.2346,1.9602,0;2.458,3.3146,0;-2.9305,.2551,0;.8327,3.9134,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;-3.4227,.1673,0;1.0056,4.3825,0;
Duplicates	ChEBI186907_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p0.sdf