CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43562_p7 (13252)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey JQPDCKOQOOQUSC-KZGKOPKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

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 -1.78

logP 0.9489

PSA 91.21

MR 59.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.34031

PM7_Total_Energy_ev -2814.55912

PM7_Electronic_Energy_ev -17779.08371

PM7_Dipole_Debye 6.60104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.885

PM7_LUMO_Energy_ev 4.506

PM7_COSMO_Area_square_ang 226.95

PM7_COSMO_Volue_cubic_ang 259.54

PM7_Electron_Affinity_ev -4.506

PM7_Ionization_Energy_ev 5.885

PM7_Energy_Gap_ev 10.391

PM7_Global_Hardness_ev 5.1955

PM7_Global_Softness_ev 0.192474256568184

PM7_Chemical_Potential_ev -0.6895

PM7_Electronigativity_ev 0.6895

PM7_Back_Donation_Energy_ev -1.298875

PM7_Electrophilicity_ev 0.04575211721682225

OPENEYE_Name (2~{S},3~{S},4~{R})-3-(carboxylatomethyl)-4-isopropyl-pyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1C(C(C[NH2+]1)C(C)C)CC(=O)[O-])[O-]

Canonical_SMILES OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(C)C

InChI 1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1

InChI_3D 1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p+1/t6-,7+,9-/m0/s1

AuxInfo 1/1/N:7,8,9,3,10,6,5,2,4,1,11,13,15,12,14/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;;;s2s6;s5s7s8;s3s4;d1;d2;s1;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:2.1899,2.4664,0;3.6905,-.5761,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.8132,-1.8442,0;.2851,-2.7352,0;2.7127,-.3666,0;.1814,-1.7406,0;.5008,1.5426,0;3.1899,2.4653,0;3.998,-1.5276,0;1.6908,3.333,0;4.3608,.166,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;-.865,-1.3469,0;-.7614,-2.3415,0;-1.3105,-1.8961,0;-.2122,-2.787,0;.7824,-2.6834,0;.3369,-3.2325,0;2.6079,-.8555,0;2.8174,.1223,0;.6787,-1.6887,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI43562_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p7.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	JQPDCKOQOOQUSC-KZGKOPKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
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	-1.78
logP	0.9489
PSA	91.21
MR	59.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.34031
PM7_Total_Energy_ev	-2814.55912
PM7_Electronic_Energy_ev	-17779.08371
PM7_Dipole_Debye	6.60104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.885
PM7_LUMO_Energy_ev	4.506
PM7_COSMO_Area_square_ang	226.95
PM7_COSMO_Volue_cubic_ang	259.54
PM7_Electron_Affinity_ev	-4.506
PM7_Ionization_Energy_ev	5.885
PM7_Energy_Gap_ev	10.391
PM7_Global_Hardness_ev	5.1955
PM7_Global_Softness_ev	0.192474256568184
PM7_Chemical_Potential_ev	-0.6895
PM7_Electronigativity_ev	0.6895
PM7_Back_Donation_Energy_ev	-1.298875
PM7_Electrophilicity_ev	0.04575211721682225
OPENEYE_Name	(2~{S},3~{S},4~{R})-3-(carboxylatomethyl)-4-isopropyl-pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(C(C[NH2+]1)C(C)C)CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(C)C
InChI	1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1
InChI_3D	1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p+1/t6-,7+,9-/m0/s1
AuxInfo	1/1/N:7,8,9,3,10,6,5,2,4,1,11,13,15,12,14/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;;;s2s6;s5s7s8;s3s4;d1;d2;s1;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:2.1899,2.4664,0;3.6905,-.5761,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.8132,-1.8442,0;.2851,-2.7352,0;2.7127,-.3666,0;.1814,-1.7406,0;.5008,1.5426,0;3.1899,2.4653,0;3.998,-1.5276,0;1.6908,3.333,0;4.3608,.166,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;-.865,-1.3469,0;-.7614,-2.3415,0;-1.3105,-1.8961,0;-.2122,-2.787,0;.7824,-2.6834,0;.3369,-3.2325,0;2.6079,-.8555,0;2.8174,.1223,0;.6787,-1.6887,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI43562_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p7.sdf