CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192724_p7 (106280)

Formula C₈H₁₄NO₄

MW 188.2

InChIKey JQNOJPRGXMMBQO-VEZOLPOGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

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 -4.35

logP -0.8663

PSA 91.21

MR 48.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.74659

PM7_Total_Energy_ev -2541.46635

PM7_Electronic_Energy_ev -13756.25599

PM7_Dipole_Debye 9.94786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.625

PM7_LUMO_Energy_ev 3.3

PM7_COSMO_Area_square_ang 222.91

PM7_COSMO_Volue_cubic_ang 232.98

PM7_Electron_Affinity_ev -3.3

PM7_Ionization_Energy_ev 5.625

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -1.1625

PM7_Electronigativity_ev 1.1625

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 0.15141806722689075

OPENEYE_Name (2~{S})-2-(2-carboxylatoethylammonio)-3-methyl-butanoate

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

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

InChI 1/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h9H/q-1

InChI_3D 1S/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p+1/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,8,1,7,2,9,10,12,11,13/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:27cCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s4s7;s6s7;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;/rC:;2.5981,-1.5,0;2.4641,-3.7321,0;3.8301,-3.366,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;1,0,0;3.5981,-1.5,0;-.5,.866,0;2.0981,-.634,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;-.75,-1.299,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;

Duplicates ChEBI192724_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p7.sdf

Formula	C₈H₁₄NO₄
MW	188.2
InChIKey	JQNOJPRGXMMBQO-VEZOLPOGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
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	-4.35
logP	-0.8663
PSA	91.21
MR	48.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.74659
PM7_Total_Energy_ev	-2541.46635
PM7_Electronic_Energy_ev	-13756.25599
PM7_Dipole_Debye	9.94786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.625
PM7_LUMO_Energy_ev	3.3
PM7_COSMO_Area_square_ang	222.91
PM7_COSMO_Volue_cubic_ang	232.98
PM7_Electron_Affinity_ev	-3.3
PM7_Ionization_Energy_ev	5.625
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-1.1625
PM7_Electronigativity_ev	1.1625
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	0.15141806722689075
OPENEYE_Name	(2~{S})-2-(2-carboxylatoethylammonio)-3-methyl-butanoate
SMILES	C(=O)(CC[NH2+]C(C(=O)[O-])C(C)C)[O-]
Canonical_SMILES	OC(=O)CC[NH2+][C@H](C(=O)O)C(C)C
InChI	1/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h9H/q-1
InChI_3D	1S/C8H15NO4/c1-5(2)7(8(12)13)9-4-3-6(10)11/h5,7,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p+1/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,8,1,7,2,9,10,12,11,13/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:27cCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s4s7;s6s7;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;/rC:;2.5981,-1.5,0;2.4641,-3.7321,0;3.8301,-3.366,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;1,0,0;3.5981,-1.5,0;-.5,.866,0;2.0981,-.634,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;-.75,-1.299,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;
Duplicates	ChEBI192724_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192724_p7.sdf