CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17299_p0 (6293)

Formula C₆H₇NO₄

MW 157.13

InChIKey RCCMXKJGURLWPB-FNTAAYNWNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.91

logP 0.1295

PSA 100.62

MR 36.733

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.2662

PM7_Total_Energy_ev -2199.73848

PM7_Electronic_Energy_ev -9851.72422

PM7_Dipole_Debye 4.49478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.858

PM7_LUMO_Energy_ev 8.059

PM7_COSMO_Area_square_ang 180.91

PM7_COSMO_Volue_cubic_ang 183.48

PM7_Electron_Affinity_ev -8.059

PM7_Ionization_Energy_ev 1.858

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev 3.1005

PM7_Electronigativity_ev -3.1005

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 0.9693556771200968

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

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)/p-2/fC6H7NO4/q-2

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:m/E:m/rA:18cCCCCCCNO-O-OOHHHHHHH/rB:d1;s2;;s2;s4s5;s6;s3;s4;d3;d4;s1;s1;s5;s5;s6;s7;s7;/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;1,1.7321,0;.2679,-1.7321,0;2.5,.866,0;1.134,-3.2321,0;-.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;

Duplicates ChEBI17299_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p0.sdf

Formula	C₆H₇NO₄
MW	157.13
InChIKey	RCCMXKJGURLWPB-FNTAAYNWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.91
logP	0.1295
PSA	100.62
MR	36.733
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.2662
PM7_Total_Energy_ev	-2199.73848
PM7_Electronic_Energy_ev	-9851.72422
PM7_Dipole_Debye	4.49478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.858
PM7_LUMO_Energy_ev	8.059
PM7_COSMO_Area_square_ang	180.91
PM7_COSMO_Volue_cubic_ang	183.48
PM7_Electron_Affinity_ev	-8.059
PM7_Ionization_Energy_ev	1.858
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	3.1005
PM7_Electronigativity_ev	-3.1005
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	0.9693556771200968
OPENEYE_Name	(2~{S})-2-amino-4-methylene-pentanedioate
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)/p-2/fC6H7NO4/q-2
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:m/E:m/rA:18cCCCCCCNO-O-OOHHHHHHH/rB:d1;s2;;s2;s4s5;s6;s3;s4;d3;d4;s1;s1;s5;s5;s6;s7;s7;/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;1,1.7321,0;.2679,-1.7321,0;2.5,.866,0;1.134,-3.2321,0;-.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;
Duplicates	ChEBI17299_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17299_p0.sdf