CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195594 (108627)

Formula C₈H₁₃NO₄

MW 187.2

InChIKey SRFMYIWPQPIVPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.3281

PSA 55.84

MR 48.226

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.72503

PM7_Total_Energy_ev -2525.83803

PM7_Electronic_Energy_ev -14163.46377

PM7_Dipole_Debye 2.86732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev 0.625

PM7_COSMO_Area_square_ang 214.57

PM7_COSMO_Volue_cubic_ang 222.15

PM7_Electron_Affinity_ev -0.625

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 1.9229223794340375

OPENEYE_Name dimethyl (2~{R})-pyrrolidine-1,2-dicarboxylate

SMILES C(=O)(C1CCCN1C(=O)OC)OC

Canonical_SMILES COC(=O)N1CCC[C@@H]1C(=O)OC

InChI 1/C8H13NO4/c1-12-7(10)6-4-3-5-9(6)8(11)13-2/h6H,3-5H2,1-2H3

InChI_3D 1S/C8H13NO4/c1-12-7(10)6-4-3-5-9(6)8(11)13-2/h6H,3-5H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:7,8,3,4,5,6,1,2,9,10,11,12,13/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;;s2s5s6;d1;d2;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:2.2261,.5435,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.949,.7215,0;1.363,4.0439,0;.5008,1.5426,0;2.3289,-.4512,0;-.3675,3.0413,0;3.0362,1.1299,0;1.3645,3.0439,0;.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;4.1532,1.1779,0;3.7448,.2651,0;4.4054,.5174,0;1.863,4.0447,0;.863,4.0432,0;1.3622,4.5439,0;

Duplicates ChEBI195594

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195594.sdf

Formula	C₈H₁₃NO₄
MW	187.2
InChIKey	SRFMYIWPQPIVPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.3281
PSA	55.84
MR	48.226
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.72503
PM7_Total_Energy_ev	-2525.83803
PM7_Electronic_Energy_ev	-14163.46377
PM7_Dipole_Debye	2.86732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	0.625
PM7_COSMO_Area_square_ang	214.57
PM7_COSMO_Volue_cubic_ang	222.15
PM7_Electron_Affinity_ev	-0.625
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	1.9229223794340375
OPENEYE_Name	dimethyl (2~{R})-pyrrolidine-1,2-dicarboxylate
SMILES	C(=O)(C1CCCN1C(=O)OC)OC
Canonical_SMILES	COC(=O)N1CCC[C@@H]1C(=O)OC
InChI	1/C8H13NO4/c1-12-7(10)6-4-3-5-9(6)8(11)13-2/h6H,3-5H2,1-2H3
InChI_3D	1S/C8H13NO4/c1-12-7(10)6-4-3-5-9(6)8(11)13-2/h6H,3-5H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:7,8,3,4,5,6,1,2,9,10,11,12,13/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;;s2s5s6;d1;d2;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:2.2261,.5435,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.949,.7215,0;1.363,4.0439,0;.5008,1.5426,0;2.3289,-.4512,0;-.3675,3.0413,0;3.0362,1.1299,0;1.3645,3.0439,0;.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;4.1532,1.1779,0;3.7448,.2651,0;4.4054,.5174,0;1.863,4.0447,0;.863,4.0432,0;1.3622,4.5439,0;
Duplicates	ChEBI195594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195594.sdf