CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31746_p0 (9738)

Formula C₁₀H₁₅NO₄

MW 213.23

InChIKey VLSMHEGGTFMBBZ-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.82

logP 0.6548

PSA 86.63

MR 57.8563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.3061

PM7_Total_Energy_ev -2798.66689

PM7_Electronic_Energy_ev -17064.65952

PM7_Dipole_Debye 2.68796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev 0.459

PM7_COSMO_Area_square_ang 233.31

PM7_COSMO_Volue_cubic_ang 261.83

PM7_Electron_Affinity_ev -0.459

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 10.238

PM7_Global_Hardness_ev 5.119

PM7_Global_Softness_ev 0.19535065442469232

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.27975

PM7_Electrophilicity_ev 2.1210783356124243

OPENEYE_Name (2~{S},3~{S},4~{S})-3-(carboxymethyl)-4-isopropenyl-pyrrolidine-2-carboxylic acid

SMILES C=C(C1CNC(C1CC(=O)O)C(=O)O)C

Canonical_SMILES OC(=O)C[C@H]1[C@H](CN[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)/f/h12,14H

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)/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:1,9,10,5,2,8,6,4,7,3,11,15,13,14,12/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;s14;s15;/rC:-2.3802,.3835,0;-1.7124,-.3609,0;1.8142,1.8173,0;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;2.8142,1.8162,0;3.998,-1.5276,0;1.3151,2.6838,0;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;.5,2.0426,0;1.5656,3.1166,0;4.8497,.0612,0;

Duplicates ChEBI31746_p0;ChEBI81374_p0;ChEBI182452_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p0.sdf

Formula	C₁₀H₁₅NO₄
MW	213.23
InChIKey	VLSMHEGGTFMBBZ-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.82
logP	0.6548
PSA	86.63
MR	57.8563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.3061
PM7_Total_Energy_ev	-2798.66689
PM7_Electronic_Energy_ev	-17064.65952
PM7_Dipole_Debye	2.68796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	0.459
PM7_COSMO_Area_square_ang	233.31
PM7_COSMO_Volue_cubic_ang	261.83
PM7_Electron_Affinity_ev	-0.459
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	10.238
PM7_Global_Hardness_ev	5.119
PM7_Global_Softness_ev	0.19535065442469232
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.27975
PM7_Electrophilicity_ev	2.1210783356124243
OPENEYE_Name	(2~{S},3~{S},4~{S})-3-(carboxymethyl)-4-isopropenyl-pyrrolidine-2-carboxylic acid
SMILES	C=C(C1CNC(C1CC(=O)O)C(=O)O)C
Canonical_SMILES	OC(=O)C[C@H]1[C@H](CN[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)/f/h12,14H
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)/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:1,9,10,5,2,8,6,4,7,3,11,15,13,14,12/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;s14;s15;/rC:-2.3802,.3835,0;-1.7124,-.3609,0;1.8142,1.8173,0;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;2.8142,1.8162,0;3.998,-1.5276,0;1.3151,2.6838,0;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;.5,2.0426,0;1.5656,3.1166,0;4.8497,.0612,0;
Duplicates	ChEBI31746_p0;ChEBI81374_p0;ChEBI182452_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31746_p0.sdf