CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48029_s0_p0 (13890)

Formula C₆H₉NO₄

MW 159.14

InChIKey RCCMXKJGURLWPB-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.33

logP 0.1295

PSA 100.62

MR 36.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.71696

PM7_Total_Energy_ev -2226.08682

PM7_Electronic_Energy_ev -10680.44245

PM7_Dipole_Debye 0.8706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 180.96

PM7_COSMO_Volue_cubic_ang 187.67

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -5.5085

PM7_Electronigativity_ev 5.5085

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 3.067176008288689

OPENEYE_Name (2~{S})-2-amino-4-methylene-pentanedioic acid

SMILES C=C(C(=O)O)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CC(=C)C(=O)O

InChI 1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:1,5,2,6,3,4,7,8,10,9,11/E:(8,9)(10,11)/F:1,5,2,6,3,4,7,10,8,11,9/rA:20cCCCCCCNOOOOHHHHHHHHH/rB:d1;s2;;s2;s4s5;s6;d3;d4;s3;s4;s1;s1;s5;s5;s6;s7;s7;s10;s11;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;2.5,.866,0;1.134,-3.2321,0;1,1.7321,0;.2679,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.067,-1.116,0;1.933,-.616,0;2.433,-1.4821,0;2.25,-3.0311,0;3,-2.5981,0;1.25,2.1651,0;-.1651,-1.9821,0;

Duplicates ChEBI48029_s0_p0;ChEBI48031_p0;ChEBI48032_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48029_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48029_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48029_s0_p0.sdf

Formula	C₆H₉NO₄
MW	159.14
InChIKey	RCCMXKJGURLWPB-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.33
logP	0.1295
PSA	100.62
MR	36.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.71696
PM7_Total_Energy_ev	-2226.08682
PM7_Electronic_Energy_ev	-10680.44245
PM7_Dipole_Debye	0.8706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	180.96
PM7_COSMO_Volue_cubic_ang	187.67
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-5.5085
PM7_Electronigativity_ev	5.5085
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	3.067176008288689
OPENEYE_Name	(2~{S})-2-amino-4-methylene-pentanedioic acid
SMILES	C=C(C(=O)O)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CC(=C)C(=O)O
InChI	1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:1,5,2,6,3,4,7,8,10,9,11/E:(8,9)(10,11)/F:1,5,2,6,3,4,7,10,8,11,9/rA:20cCCCCCCNOOOOHHHHHHHHH/rB:d1;s2;;s2;s4s5;s6;d3;d4;s3;s4;s1;s1;s5;s5;s6;s7;s7;s10;s11;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;2.5,.866,0;1.134,-3.2321,0;1,1.7321,0;.2679,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.067,-1.116,0;1.933,-.616,0;2.433,-1.4821,0;2.25,-3.0311,0;3,-2.5981,0;1.25,2.1651,0;-.1651,-1.9821,0;
Duplicates	ChEBI48029_s0_p0;ChEBI48031_p0;ChEBI48032_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48029_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48029_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48029_s0_p0.sdf