CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15337_s0_p7 (4896)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey OAWHMSFCLIYBHE-HGAYUNQONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.1

logP -1.5024

PSA 91.21

MR 38.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.29277

PM7_Total_Energy_ev -2241.65322

PM7_Electronic_Energy_ev -10479.07152

PM7_Dipole_Debye 6.65521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.668

PM7_LUMO_Energy_ev 3.274

PM7_COSMO_Area_square_ang 191.65

PM7_COSMO_Volue_cubic_ang 188.54

PM7_Electron_Affinity_ev -3.274

PM7_Ionization_Energy_ev 5.668

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -1.197

PM7_Electronigativity_ev 1.197

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 0.1602336166405726

OPENEYE_Name (2~{R})-2-(2-carboxylatoethylammonio)propanoate

SMILES C(=O)(CC[NH2+]C(C(=O)[O-])C)[O-]

Canonical_SMILES OC(=O)CC[NH2+][C@@H](C(=O)O)C

InChI 1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1

InChI_3D 1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p+1/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s1;s4;s2s3;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3.7321,-3.4641,0;-.5,.866,0;-2.866,-1.9641,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI15337_s0_p7;ChEBI50531_p7;ChEBI50532_p7;ChEBI58825

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p7.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	OAWHMSFCLIYBHE-HGAYUNQONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.1
logP	-1.5024
PSA	91.21
MR	38.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.29277
PM7_Total_Energy_ev	-2241.65322
PM7_Electronic_Energy_ev	-10479.07152
PM7_Dipole_Debye	6.65521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.668
PM7_LUMO_Energy_ev	3.274
PM7_COSMO_Area_square_ang	191.65
PM7_COSMO_Volue_cubic_ang	188.54
PM7_Electron_Affinity_ev	-3.274
PM7_Ionization_Energy_ev	5.668
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-1.197
PM7_Electronigativity_ev	1.197
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	0.1602336166405726
OPENEYE_Name	(2~{R})-2-(2-carboxylatoethylammonio)propanoate
SMILES	C(=O)(CC[NH2+]C(C(=O)[O-])C)[O-]
Canonical_SMILES	OC(=O)CC[NH2+][C@@H](C(=O)O)C
InChI	1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1
InChI_3D	1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p+1/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s1;s4;s2s3;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3.7321,-3.4641,0;-.5,.866,0;-2.866,-1.9641,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI15337_s0_p7;ChEBI50531_p7;ChEBI50532_p7;ChEBI58825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p7.sdf