CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31746_p7 (9739)

Formula C₁₀H₁₄NO₄

MW 212.22

InChIKey VLSMHEGGTFMBBZ-MQSMBFQGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP 0.869

PSA 91.21

MR 58.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.71754

PM7_Total_Energy_ev -2786.74468

PM7_Electronic_Energy_ev -17129.99429

PM7_Dipole_Debye 5.97145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.868

PM7_LUMO_Energy_ev 3.604

PM7_COSMO_Area_square_ang 221.84

PM7_COSMO_Volue_cubic_ang 254.22

PM7_Electron_Affinity_ev -3.604

PM7_Ionization_Energy_ev 5.868

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev -1.132

PM7_Electronigativity_ev 1.132

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 0.13528547297297297

OPENEYE_Name (2~{S},3~{S},4~{S})-3-(carboxylatomethyl)-4-isopropenyl-pyrrolidin-1-ium-2-carboxylate

SMILES C=C(C1C[NH2+]C(C1CC(=O)[O-])C(=O)[O-])C

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

InChI 1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/fC10H14NO4/h11H/q-1

InChI_3D 1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p+1/t6-,7+,9-/m0/s1

AuxInfo 1/1/N:1,9,10,5,2,8,6,4,7,3,11,13,15,12,14/E:(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:d1;;;;s2s5;s3;s6s7;s2;s4s8;s5s7;d3;d4;s3;s4;s1;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-2.3802,.3835,0;-1.7124,-.3609,0;2.1899,2.4664,0;3.6905,-.5761,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-2.0231,-1.3114,0;2.7127,-.3666,0;.5008,1.5426,0;3.1899,2.4653,0;3.998,-1.5276,0;1.6908,3.333,0;4.3608,.166,0;-2.8695,.2804,0;-2.2249,.8587,0;-.7634,.7487,0;-.5571,1.3845,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-2.4983,-1.156,0;-1.5478,-1.4667,0;-2.1784,-1.7866,0;2.6079,-.8555,0;2.8174,.1223,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI31746_p7;ChEBI81374_p7;ChEBI156548;ChEBI182452_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p7.sdf

Formula	C₁₀H₁₄NO₄
MW	212.22
InChIKey	VLSMHEGGTFMBBZ-MQSMBFQGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	0.869
PSA	91.21
MR	58.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.71754
PM7_Total_Energy_ev	-2786.74468
PM7_Electronic_Energy_ev	-17129.99429
PM7_Dipole_Debye	5.97145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.868
PM7_LUMO_Energy_ev	3.604
PM7_COSMO_Area_square_ang	221.84
PM7_COSMO_Volue_cubic_ang	254.22
PM7_Electron_Affinity_ev	-3.604
PM7_Ionization_Energy_ev	5.868
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	-1.132
PM7_Electronigativity_ev	1.132
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	0.13528547297297297
OPENEYE_Name	(2~{S},3~{S},4~{S})-3-(carboxylatomethyl)-4-isopropenyl-pyrrolidin-1-ium-2-carboxylate
SMILES	C=C(C1C[NH2+]C(C1CC(=O)[O-])C(=O)[O-])C
Canonical_SMILES	OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(=C)C
InChI	1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/fC10H14NO4/h11H/q-1
InChI_3D	1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p+1/t6-,7+,9-/m0/s1
AuxInfo	1/1/N:1,9,10,5,2,8,6,4,7,3,11,13,15,12,14/E:(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:d1;;;;s2s5;s3;s6s7;s2;s4s8;s5s7;d3;d4;s3;s4;s1;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-2.3802,.3835,0;-1.7124,-.3609,0;2.1899,2.4664,0;3.6905,-.5761,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-2.0231,-1.3114,0;2.7127,-.3666,0;.5008,1.5426,0;3.1899,2.4653,0;3.998,-1.5276,0;1.6908,3.333,0;4.3608,.166,0;-2.8695,.2804,0;-2.2249,.8587,0;-.7634,.7487,0;-.5571,1.3845,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-2.4983,-1.156,0;-1.5478,-1.4667,0;-2.1784,-1.7866,0;2.6079,-.8555,0;2.8174,.1223,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI31746_p7;ChEBI81374_p7;ChEBI156548;ChEBI182452_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p7.sdf