CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10696_p7 (4780)

Formula C₄H₆NO₅

MW 148.1

InChIKey YYLQUHNPNCGKJQ-QFDMNGDENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.6

logP -2.873

PSA 122.47

MR 30.0125

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.45446

PM7_Total_Energy_ev -2236.9198

PM7_Electronic_Energy_ev -9838.9133

PM7_Dipole_Debye 10.00664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.724

PM7_LUMO_Energy_ev 4.458

PM7_COSMO_Area_square_ang 153.11

PM7_COSMO_Volue_cubic_ang 152.52

PM7_Electron_Affinity_ev -4.458

PM7_Ionization_Energy_ev 5.724

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -0.633

PM7_Electronigativity_ev 0.633

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 0.03935268120212139

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-butanedioate

SMILES C(=O)(C(C(C(=O)[O-])O)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H]([C@@H](C(=O)O)O)[NH3+]

InChI 1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/fC4H6NO5/h5H/q-1

InChI_3D 1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p+1/t1-,2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,10,6,8,7,9/E:(7,8)(9,10)/F:m/E:m/rA:16cCCCCN+OOO-O-OHHHHHH/rB:;s1;s2s3;s3;d1;d2;s1;s2;s4;s3;s4;s5;s5;s10;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates ChEBI10696_p7;ChEBI17576_p7;ChEBI17838_p7;ChEBI33196_p7;ChEBI48423_s0_p7;ChEBI57251;ChEBI58196;ChEBI60887_s0_p7;ChEBI60893_p7;ChEBI60894;ChEBI60897_p7;ChEBI60898;ChEBI83981_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p7.sdf

Formula	C₄H₆NO₅
MW	148.1
InChIKey	YYLQUHNPNCGKJQ-QFDMNGDENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.6
logP	-2.873
PSA	122.47
MR	30.0125
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.45446
PM7_Total_Energy_ev	-2236.9198
PM7_Electronic_Energy_ev	-9838.9133
PM7_Dipole_Debye	10.00664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.724
PM7_LUMO_Energy_ev	4.458
PM7_COSMO_Area_square_ang	153.11
PM7_COSMO_Volue_cubic_ang	152.52
PM7_Electron_Affinity_ev	-4.458
PM7_Ionization_Energy_ev	5.724
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-0.633
PM7_Electronigativity_ev	0.633
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	0.03935268120212139
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-butanedioate
SMILES	C(=O)(C(C(C(=O)[O-])O)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]([C@@H](C(=O)O)O)[NH3+]
InChI	1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/fC4H6NO5/h5H/q-1
InChI_3D	1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p+1/t1-,2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,10,6,8,7,9/E:(7,8)(9,10)/F:m/E:m/rA:16cCCCCN+OOO-O-OHHHHHH/rB:;s1;s2s3;s3;d1;d2;s1;s2;s4;s3;s4;s5;s5;s10;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	ChEBI10696_p7;ChEBI17576_p7;ChEBI17838_p7;ChEBI33196_p7;ChEBI48423_s0_p7;ChEBI57251;ChEBI58196;ChEBI60887_s0_p7;ChEBI60893_p7;ChEBI60894;ChEBI60897_p7;ChEBI60898;ChEBI83981_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p7.sdf