CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193761_s0_p7 (107076)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey FWXQFYSUEBXQIO-KZGKOPKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 6

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 -3.29

logP -0.166

PSA 91.21

MR 57.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.01842

PM7_Total_Energy_ev -2813.94819

PM7_Electronic_Energy_ev -15958.58818

PM7_Dipole_Debye 12.13633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.348

PM7_LUMO_Energy_ev 2.713

PM7_COSMO_Area_square_ang 265.11

PM7_COSMO_Volue_cubic_ang 274.77

PM7_Electron_Affinity_ev -2.713

PM7_Ionization_Energy_ev 6.348

PM7_Energy_Gap_ev 9.061

PM7_Global_Hardness_ev 4.5305

PM7_Global_Softness_ev 0.2207261891623441

PM7_Chemical_Potential_ev -1.8175

PM7_Electronigativity_ev 1.8175

PM7_Back_Donation_Energy_ev -1.132625

PM7_Electrophilicity_ev 0.3645631000993268

OPENEYE_Name (2~{S})-2-(carboxylatomethylammonio)oct-7-enoate

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

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

InChI 1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,5,7,8,9,6,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s7;s8;s4s9;s6s10;d3;d4;s3;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;1,0,0;5,6.9282,0;4.366,3.8301,0;1.5,.866,0;4.5,6.0622,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;6,6.9282,0;4.366,2.8301,0;4.5,7.7942,0;5.2321,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.933,5.8122,0;4.067,6.3122,0;1.567,1.9821,0;2.433,1.4821,0;2.067,2.8481,0;2.933,2.3481,0;2.567,3.7141,0;3.433,3.2141,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;

Duplicates ChEBI193761_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p7.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	FWXQFYSUEBXQIO-KZGKOPKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	6
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	-3.29
logP	-0.166
PSA	91.21
MR	57.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.01842
PM7_Total_Energy_ev	-2813.94819
PM7_Electronic_Energy_ev	-15958.58818
PM7_Dipole_Debye	12.13633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.348
PM7_LUMO_Energy_ev	2.713
PM7_COSMO_Area_square_ang	265.11
PM7_COSMO_Volue_cubic_ang	274.77
PM7_Electron_Affinity_ev	-2.713
PM7_Ionization_Energy_ev	6.348
PM7_Energy_Gap_ev	9.061
PM7_Global_Hardness_ev	4.5305
PM7_Global_Softness_ev	0.2207261891623441
PM7_Chemical_Potential_ev	-1.8175
PM7_Electronigativity_ev	1.8175
PM7_Back_Donation_Energy_ev	-1.132625
PM7_Electrophilicity_ev	0.3645631000993268
OPENEYE_Name	(2~{S})-2-(carboxylatomethylammonio)oct-7-enoate
SMILES	C=CCCCCC(C(=O)[O-])[NH2+]CC(=O)[O-]
Canonical_SMILES	C=CCCCC[C@@H](C(=O)O)[NH2+]CC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,5,7,8,9,6,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s7;s8;s4s9;s6s10;d3;d4;s3;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;1,0,0;5,6.9282,0;4.366,3.8301,0;1.5,.866,0;4.5,6.0622,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;6,6.9282,0;4.366,2.8301,0;4.5,7.7942,0;5.2321,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.933,5.8122,0;4.067,6.3122,0;1.567,1.9821,0;2.433,1.4821,0;2.067,2.8481,0;2.933,2.3481,0;2.567,3.7141,0;3.433,3.2141,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;
Duplicates	ChEBI193761_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p7.sdf