CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43562_p0 (13251)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey JQPDCKOQOOQUSC-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

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 -3.2

logP 0.7347

PSA 86.63

MR 58.3303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.46936

PM7_Total_Energy_ev -2826.41554

PM7_Electronic_Energy_ev -17703.08002

PM7_Dipole_Debye 3.00011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev 0.545

PM7_COSMO_Area_square_ang 236.98

PM7_COSMO_Volue_cubic_ang 267.13

PM7_Electron_Affinity_ev -0.545

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 10.21

PM7_Global_Hardness_ev 5.105

PM7_Global_Softness_ev 0.1958863858961802

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.27625

PM7_Electrophilicity_ev 2.0365915768854066

OPENEYE_Name (2~{S},3~{S},4~{R})-3-(carboxymethyl)-4-isopropyl-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1C(C(CN1)C(C)C)CC(=O)O)O

Canonical_SMILES OC(=O)C[C@H]1[C@H](CN[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)/f/h12,14H

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)/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:7,8,9,3,10,6,5,2,4,1,11,15,13,14,12/E:(1,2)/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:1.8142,1.8173,0;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;2.8142,1.8162,0;3.998,-1.5276,0;1.3151,2.6838,0;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;.5,2.0426,0;1.5656,3.1166,0;4.8497,.0612,0;

Duplicates ChEBI43562_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	JQPDCKOQOOQUSC-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
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	-3.2
logP	0.7347
PSA	86.63
MR	58.3303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.46936
PM7_Total_Energy_ev	-2826.41554
PM7_Electronic_Energy_ev	-17703.08002
PM7_Dipole_Debye	3.00011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	0.545
PM7_COSMO_Area_square_ang	236.98
PM7_COSMO_Volue_cubic_ang	267.13
PM7_Electron_Affinity_ev	-0.545
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	10.21
PM7_Global_Hardness_ev	5.105
PM7_Global_Softness_ev	0.1958863858961802
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.27625
PM7_Electrophilicity_ev	2.0365915768854066
OPENEYE_Name	(2~{S},3~{S},4~{R})-3-(carboxymethyl)-4-isopropyl-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1C(C(CN1)C(C)C)CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@H]1[C@H](CN[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)/f/h12,14H
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)/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:7,8,9,3,10,6,5,2,4,1,11,15,13,14,12/E:(1,2)/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:1.8142,1.8173,0;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;2.8142,1.8162,0;3.998,-1.5276,0;1.3151,2.6838,0;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;.5,2.0426,0;1.5656,3.1166,0;4.8497,.0612,0;
Duplicates	ChEBI43562_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43562_p0.sdf