CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04284 (4598)

Formula C₇H₁₃NO₂

MW 143.19

InChIKey CMUNUTVVOOHQPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 0.2686

PSA 37.3

MR 43.2888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.65924

PM7_Total_Energy_ev -1810.98057

PM7_Electronic_Energy_ev -9721.0606

PM7_Dipole_Debye 13.08823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 173.49

PM7_COSMO_Volue_cubic_ang 187.08

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.436639124543419

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

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

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 1/0/N:6,7,2,3,4,5,1,8,9,10/E:(1,2)(9,10)/CRV:8+1,9-1/rA:23cCCCCCCCN+O-OHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;;s4s5s6s7;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/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;

Duplicates DB04284

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04284.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04284.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04284.sdf

Formula	C₇H₁₃NO₂
MW	143.19
InChIKey	CMUNUTVVOOHQPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	0.2686
PSA	37.3
MR	43.2888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.65924
PM7_Total_Energy_ev	-1810.98057
PM7_Electronic_Energy_ev	-9721.0606
PM7_Dipole_Debye	13.08823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	173.49
PM7_COSMO_Volue_cubic_ang	187.08
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.436639124543419
OPENEYE_Name	(2~{S})-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
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
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	1/0/N:6,7,2,3,4,5,1,8,9,10/E:(1,2)(9,10)/CRV:8+1,9-1/rA:23cCCCCCCCN+O-OHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;;s4s5s6s7;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;/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;
Duplicates	DB04284
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04284.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04284.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04284.sdf