CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48429 (13984)

Formula C₅H₇NO₅

MW 161.11

InChIKey MQUUQXIFCBBFDP-JHBDRYAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -0.3129

PSA 103.7

MR 33.0833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.47892

PM7_Total_Energy_ev -2372.1069

PM7_Electronic_Energy_ev -10803.55105

PM7_Dipole_Debye 4.61488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.536

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 174.46

PM7_COSMO_Volue_cubic_ang 174.3

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 10.536

PM7_Energy_Gap_ev 10.549

PM7_Global_Hardness_ev 5.2745

PM7_Global_Softness_ev 0.18959143046734286

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.318625

PM7_Electrophilicity_ev 2.6242660204758743

OPENEYE_Name (2~{S})-2-formamidobutanedioic acid

SMILES C(=O)NC(C(=O)O)CC(=O)O

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

InChI 1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/f/h6,8,10H

InChI_3D 1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

AuxInfo 1/1/N:4,1,5,2,3,6,7,8,10,9,11/E:(8,9)(10,11)/F:4,1,5,2,3,6,7,10,8,11,9/rA:18cCCCCCNOOOOOHHHHHHH/rB:;;s2;s3s4;s1s5;d1;d2;d3;s2;s3;s1;s4;s4;s5;s6;s10;s11;/rC:;-3.5,-.866,0;-1.5,-1.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-4,-1.7321,0;-.634,-2.366,0;-4,0,0;-2.366,-2.366,0;-.25,.433,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-.25,-1.299,0;-4.5,0,0;-2.366,-2.866,0;

Duplicates ChEBI48429

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48429.sdf

Formula	C₅H₇NO₅
MW	161.11
InChIKey	MQUUQXIFCBBFDP-JHBDRYAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-0.3129
PSA	103.7
MR	33.0833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.47892
PM7_Total_Energy_ev	-2372.1069
PM7_Electronic_Energy_ev	-10803.55105
PM7_Dipole_Debye	4.61488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.536
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	174.46
PM7_COSMO_Volue_cubic_ang	174.3
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	10.536
PM7_Energy_Gap_ev	10.549
PM7_Global_Hardness_ev	5.2745
PM7_Global_Softness_ev	0.18959143046734286
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.318625
PM7_Electrophilicity_ev	2.6242660204758743
OPENEYE_Name	(2~{S})-2-formamidobutanedioic acid
SMILES	C(=O)NC(C(=O)O)CC(=O)O
Canonical_SMILES	O=CN[C@H](C(=O)O)CC(=O)O
InChI	1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/f/h6,8,10H
InChI_3D	1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
AuxInfo	1/1/N:4,1,5,2,3,6,7,8,10,9,11/E:(8,9)(10,11)/F:4,1,5,2,3,6,7,10,8,11,9/rA:18cCCCCCNOOOOOHHHHHHH/rB:;;s2;s3s4;s1s5;d1;d2;d3;s2;s3;s1;s4;s4;s5;s6;s10;s11;/rC:;-3.5,-.866,0;-1.5,-1.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-4,-1.7321,0;-.634,-2.366,0;-4,0,0;-2.366,-2.366,0;-.25,.433,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-.25,-1.299,0;-4.5,0,0;-2.366,-2.866,0;
Duplicates	ChEBI48429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48429.sdf