CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188438_s0_p7 (102767)

Formula C₈H₁₄NO₄

MW 188.2

InChIKey MBBNCIKYWHIZGN-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 9

Unbranched_Chain 4

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 -3.7

logP -0.7222

PSA 91.21

MR 48.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.58439

PM7_Total_Energy_ev -2541.87906

PM7_Electronic_Energy_ev -13571.35675

PM7_Dipole_Debye 9.05491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.305

PM7_LUMO_Energy_ev 3.834

PM7_COSMO_Area_square_ang 229.36

PM7_COSMO_Volue_cubic_ang 236.35

PM7_Electron_Affinity_ev -3.834

PM7_Ionization_Energy_ev 6.305

PM7_Energy_Gap_ev 10.139

PM7_Global_Hardness_ev 5.0695

PM7_Global_Softness_ev 0.19725811223986586

PM7_Chemical_Potential_ev -1.2355

PM7_Electronigativity_ev 1.2355

PM7_Back_Donation_Energy_ev -1.267375

PM7_Electrophilicity_ev 0.15055333366209686

OPENEYE_Name (2~{S})-2-(carboxylatomethylammonio)hexanoate

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

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

InChI 1/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h9H/q-1

InChI_3D 1S/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/p+1/t6-/m0/s1

AuxInfo 1/1/N:3,5,6,7,4,8,1,2,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:27cCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s2s7;s4s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;-.634,-3.0981,0;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI188438_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p7.sdf

Formula	C₈H₁₄NO₄
MW	188.2
InChIKey	MBBNCIKYWHIZGN-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	9
Unbranched_Chain	4
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	-3.7
logP	-0.7222
PSA	91.21
MR	48.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.58439
PM7_Total_Energy_ev	-2541.87906
PM7_Electronic_Energy_ev	-13571.35675
PM7_Dipole_Debye	9.05491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.305
PM7_LUMO_Energy_ev	3.834
PM7_COSMO_Area_square_ang	229.36
PM7_COSMO_Volue_cubic_ang	236.35
PM7_Electron_Affinity_ev	-3.834
PM7_Ionization_Energy_ev	6.305
PM7_Energy_Gap_ev	10.139
PM7_Global_Hardness_ev	5.0695
PM7_Global_Softness_ev	0.19725811223986586
PM7_Chemical_Potential_ev	-1.2355
PM7_Electronigativity_ev	1.2355
PM7_Back_Donation_Energy_ev	-1.267375
PM7_Electrophilicity_ev	0.15055333366209686
OPENEYE_Name	(2~{S})-2-(carboxylatomethylammonio)hexanoate
SMILES	C(=O)(C[NH2+]C(C(=O)[O-])CCCC)[O-]
Canonical_SMILES	CCCC[C@@H](C(=O)O)[NH2+]CC(=O)O
InChI	1/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h9H/q-1
InChI_3D	1S/C8H15NO4/c1-2-3-4-6(8(12)13)9-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/p+1/t6-/m0/s1
AuxInfo	1/1/N:3,5,6,7,4,8,1,2,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:27cCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s2s7;s4s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;-.634,-3.0981,0;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI188438_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188438_s0_p7.sdf