CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1556_s0 (361)

Formula C₇H₁₃NO₃

MW 159.18

InChIKey DJMIFDZBCUUQJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP -0.7606

PSA 57.53

MR 44.4506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.61121

PM7_Total_Energy_ev -2106.42462

PM7_Electronic_Energy_ev -11642.5865

PM7_Dipole_Debye 12.08389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 177.37

PM7_COSMO_Volue_cubic_ang 194.69

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.6314443555758684

OPENEYE_Name (2~{S},3~{R})-3-hydroxy-1,1-dimethyl-pyrrolidin-1-ium-2-carboxylate

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

Canonical_SMILES O[C@@H]1CC[N+]([C@@H]1C(=O)O)(C)C

InChI 1/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3

InChI_3D 1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6+/m1/s1

AuxInfo 1/0/N:6,7,2,3,5,4,1,8,11,9,10/E:(1,2)(10,11)/CRV:8+1,10-1/rA:24cCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;s2;s1;s2s4;;;s3s4s6s7;s1;d1;s5;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s11;/rC:2.9108,.2372,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-.673,2.8406,0;1.6706,2.8441,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;.8172,-1.7403,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.4904,-.1047,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;2.0425,2.5099,0;1.2988,3.1784,0;2.0049,3.216,0;1.2214,-2.0345,0;

Duplicates ChEBI1556_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1556_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1556_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1556_s0.sdf

Formula	C₇H₁₃NO₃
MW	159.18
InChIKey	DJMIFDZBCUUQJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	-0.7606
PSA	57.53
MR	44.4506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.61121
PM7_Total_Energy_ev	-2106.42462
PM7_Electronic_Energy_ev	-11642.5865
PM7_Dipole_Debye	12.08389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	177.37
PM7_COSMO_Volue_cubic_ang	194.69
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.6314443555758684
OPENEYE_Name	(2~{S},3~{R})-3-hydroxy-1,1-dimethyl-pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(CC[N+]1(C)C)O)[O-]
Canonical_SMILES	O[C@@H]1CC[N+]([C@@H]1C(=O)O)(C)C
InChI	1/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3
InChI_3D	1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6+/m1/s1
AuxInfo	1/0/N:6,7,2,3,5,4,1,8,11,9,10/E:(1,2)(10,11)/CRV:8+1,10-1/rA:24cCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;s2;s1;s2s4;;;s3s4s6s7;s1;d1;s5;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s11;/rC:2.9108,.2372,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-.673,2.8406,0;1.6706,2.8441,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;.8172,-1.7403,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.4904,-.1047,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;2.0425,2.5099,0;1.2988,3.1784,0;2.0049,3.216,0;1.2214,-2.0345,0;
Duplicates	ChEBI1556_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1556_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1556_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1556_s0.sdf