CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186907_s0_p7 (101386)

Formula C₇H₁₀NO₄

MW 172.16

InChIKey SOOPBZRXJMNXTF-WXJMEFSINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.53

logP 0.2093

PSA 91.21

MR 44.872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.50907

PM7_Total_Energy_ev -2364.84833

PM7_Electronic_Energy_ev -12043.75869

PM7_Dipole_Debye 7.84527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.174

PM7_LUMO_Energy_ev 3.8

PM7_COSMO_Area_square_ang 189.17

PM7_COSMO_Volue_cubic_ang 197.09

PM7_Electron_Affinity_ev -3.8

PM7_Ionization_Energy_ev 6.174

PM7_Energy_Gap_ev 9.974

PM7_Global_Hardness_ev 4.987

PM7_Global_Softness_ev 0.20052135552436334

PM7_Chemical_Potential_ev -1.187

PM7_Electronigativity_ev 1.187

PM7_Back_Donation_Energy_ev -1.24675

PM7_Electrophilicity_ev 0.14126418688590334

OPENEYE_Name (2~{S},6~{R})-piperidin-1-ium-2,6-dicarboxylate

SMILES C(=O)(C1CCCC([NH2+]1)C(=O)[O-])[O-]

Canonical_SMILES OC(=O)[C@@H]1CCC[C@@H]([NH2+]1)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)/p-1/fC7H10NO4/h8H/q-1

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)/p+1/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:m/E:m/rA:22cCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI186907_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p7.sdf

Formula	C₇H₁₀NO₄
MW	172.16
InChIKey	SOOPBZRXJMNXTF-WXJMEFSINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.53
logP	0.2093
PSA	91.21
MR	44.872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.50907
PM7_Total_Energy_ev	-2364.84833
PM7_Electronic_Energy_ev	-12043.75869
PM7_Dipole_Debye	7.84527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.174
PM7_LUMO_Energy_ev	3.8
PM7_COSMO_Area_square_ang	189.17
PM7_COSMO_Volue_cubic_ang	197.09
PM7_Electron_Affinity_ev	-3.8
PM7_Ionization_Energy_ev	6.174
PM7_Energy_Gap_ev	9.974
PM7_Global_Hardness_ev	4.987
PM7_Global_Softness_ev	0.20052135552436334
PM7_Chemical_Potential_ev	-1.187
PM7_Electronigativity_ev	1.187
PM7_Back_Donation_Energy_ev	-1.24675
PM7_Electrophilicity_ev	0.14126418688590334
OPENEYE_Name	(2~{S},6~{R})-piperidin-1-ium-2,6-dicarboxylate
SMILES	C(=O)(C1CCCC([NH2+]1)C(=O)[O-])[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCC[C@@H]([NH2+]1)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)/p-1/fC7H10NO4/h8H/q-1
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)/p+1/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:m/E:m/rA:22cCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI186907_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186907_s0_p7.sdf