CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44813 (13439)

Formula C₇H₁₄NO₂

MW 144.19

InChIKey CMUNUTVVOOHQPW-YTAVNWCYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP 0.2686

PSA 37.3

MR 43.2888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.42477

PM7_Total_Energy_ev -1819.13635

PM7_Electronic_Energy_ev -9977.71137

PM7_Dipole_Debye 5.27442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.232

PM7_LUMO_Energy_ev -4.659

PM7_COSMO_Area_square_ang 176.3

PM7_COSMO_Volue_cubic_ang 190.05

PM7_Electron_Affinity_ev 4.659

PM7_Ionization_Energy_ev 15.232

PM7_Energy_Gap_ev 10.573

PM7_Global_Hardness_ev 5.2865

PM7_Global_Softness_ev 0.18916107065165988

PM7_Chemical_Potential_ev -9.9455

PM7_Electronigativity_ev 9.9455

PM7_Back_Donation_Energy_ev -1.321625

PM7_Electrophilicity_ev 9.355241676912891

OPENEYE_Name (2~{S})-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

SMILES C(=O)(C1CCC[N+]1(C)C)O

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

InChI 1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/fC7H14NO2/h9H/q+1

InChI_3D 1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:6,7,2,3,4,5,1,8,9,10/E:(1,2)(9,10)/F:6,7,2,3,4,5,1,8,10,9/E:(1,2)/CRV:8+1,10-1/rA:24cCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;;s4s5s6s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;/rC:2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.2988,3.1784,0;2.0425,2.5099,0;2.0049,3.216,0;3.47,-.9616,0;

Duplicates ChEBI44813

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44813.sdf

Formula	C₇H₁₄NO₂
MW	144.19
InChIKey	CMUNUTVVOOHQPW-YTAVNWCYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	0.2686
PSA	37.3
MR	43.2888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.42477
PM7_Total_Energy_ev	-1819.13635
PM7_Electronic_Energy_ev	-9977.71137
PM7_Dipole_Debye	5.27442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.232
PM7_LUMO_Energy_ev	-4.659
PM7_COSMO_Area_square_ang	176.3
PM7_COSMO_Volue_cubic_ang	190.05
PM7_Electron_Affinity_ev	4.659
PM7_Ionization_Energy_ev	15.232
PM7_Energy_Gap_ev	10.573
PM7_Global_Hardness_ev	5.2865
PM7_Global_Softness_ev	0.18916107065165988
PM7_Chemical_Potential_ev	-9.9455
PM7_Electronigativity_ev	9.9455
PM7_Back_Donation_Energy_ev	-1.321625
PM7_Electrophilicity_ev	9.355241676912891
OPENEYE_Name	(2~{S})-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
SMILES	C(=O)(C1CCC[N+]1(C)C)O
Canonical_SMILES	OC(=O)[C@@H]1CCC[N+]1(C)C
InChI	1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/fC7H14NO2/h9H/q+1
InChI_3D	1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:6,7,2,3,4,5,1,8,9,10/E:(1,2)(9,10)/F:6,7,2,3,4,5,1,8,10,9/E:(1,2)/CRV:8+1,10-1/rA:24cCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;;s4s5s6s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s10;/rC:2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.2988,3.1784,0;2.0425,2.5099,0;2.0049,3.216,0;3.47,-.9616,0;
Duplicates	ChEBI44813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44813.sdf