CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16231_p7 (5482)

Formula C₅H₉NO₃

MW 131.13

InChIKey PMMYEEVYMWASQN-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.63

logP -0.6632

PSA 74.14

MR 34.648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.85035

PM7_Total_Energy_ev -1807.05331

PM7_Electronic_Energy_ev -8479.82406

PM7_Dipole_Debye 11.45961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 148.23

PM7_COSMO_Volue_cubic_ang 148.01

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 2.3484615324349734

OPENEYE_Name (2~{R},4~{R})-4-hydroxypyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1CC(C[NH2+]1)O)[O-]

Canonical_SMILES O[C@H]1C[NH2+][C@H](C1)C(=O)O

InChI 1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p+1/t3-,4-/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,6,9,7,8/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OO-OHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s9;s6;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.1654,1.9134,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates ChEBI16231_p7;ChEBI18095_p7;ChEBI18240_s0_p7;ChEBI20392_s0_p7;ChEBI27992_p7;ChEBI28397_p7;ChEBI57690;ChEBI58375;ChEBI58419_s0;ChEBI62978_s0_p7;ChEBI62981_s0_p7;ChEBI63137_s0;ChEBI63727;ChEBI144637_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	PMMYEEVYMWASQN-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.63
logP	-0.6632
PSA	74.14
MR	34.648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.85035
PM7_Total_Energy_ev	-1807.05331
PM7_Electronic_Energy_ev	-8479.82406
PM7_Dipole_Debye	11.45961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	148.23
PM7_COSMO_Volue_cubic_ang	148.01
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	2.3484615324349734
OPENEYE_Name	(2~{R},4~{R})-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC(C[NH2+]1)O)[O-]
Canonical_SMILES	O[C@H]1C[NH2+][C@H](C1)C(=O)O
InChI	1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p+1/t3-,4-/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,6,9,7,8/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OO-OHHHHHHHHH/rB:;;s1s2;s2s3;s3s4;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;s9;s6;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.1654,1.9134,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	ChEBI16231_p7;ChEBI18095_p7;ChEBI18240_s0_p7;ChEBI20392_s0_p7;ChEBI27992_p7;ChEBI28397_p7;ChEBI57690;ChEBI58375;ChEBI58419_s0;ChEBI62978_s0_p7;ChEBI62981_s0_p7;ChEBI63137_s0;ChEBI63727;ChEBI144637_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16231_p7.sdf