CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193494_s0_p7 (106826)

Formula C₁₂H₁₉N₂O₄

MW 255.29

InChIKey YQHPCDPFXQXCMV-ZIPMNNIGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.95

logP -1.1089

PSA 111.76

MR 67.5408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.86535

PM7_Total_Energy_ev -3276.58396

PM7_Electronic_Energy_ev -21599.69349

PM7_Dipole_Debye 12.05699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.357

PM7_LUMO_Energy_ev -3.509

PM7_COSMO_Area_square_ang 283.68

PM7_COSMO_Volue_cubic_ang 309.02

PM7_Electron_Affinity_ev 3.509

PM7_Ionization_Energy_ev 12.357

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -7.933

PM7_Electronigativity_ev 7.933

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 7.112623078661844

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[2-(2-furyl)-2-oxo-ethyl]ammonio]hexanoate

SMILES c1cc(oc1)C(=O)C[NH2+]CCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CCCC[NH2+]CC(=O)c1ccco1)[NH3+]

InChI 1/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/p+1/fC12H19N2O4/h13-14H/q+1

InChI_3D 1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/p+2/t9-/m0/s1

AuxInfo 1/1/N:8,9,1,10,2,11,3,7,12,5,4,6,13,14,15,16,18,17/E:(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCN+N+OOOO-HHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;;s8;s8;s9;s6s10;s12;s7s11;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;8.1304,-2.6895,0;3.007,.5893,0;5.9758,-2.0914,0;5.2336,-1.4212,0;6.718,-2.7615,0;4.4914,-.751,0;7.4602,-3.4317,0;8.2024,-4.1019,0;3.7492,-.0809,0;2.4741,2.2373,0;7.8227,-1.738,0;.5008,1.5426,0;9.1083,-2.8988,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6719,.2182,0;3.3421,.9604,0;5.6407,-2.4625,0;6.3109,-1.7203,0;5.5687,-1.0501,0;4.8985,-1.7923,0;6.3829,-3.1326,0;7.0531,-2.3904,0;4.8265,-.3799,0;4.1563,-1.1221,0;7.1251,-3.8028,0;7.8674,-4.473,0;8.5375,-3.7308,0;3.4141,-.452,0;8.5735,-4.437,0;4.0843,.2902,0;

Duplicates ChEBI193494_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p7.sdf

Formula	C₁₂H₁₉N₂O₄
MW	255.29
InChIKey	YQHPCDPFXQXCMV-ZIPMNNIGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.95
logP	-1.1089
PSA	111.76
MR	67.5408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.86535
PM7_Total_Energy_ev	-3276.58396
PM7_Electronic_Energy_ev	-21599.69349
PM7_Dipole_Debye	12.05699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.357
PM7_LUMO_Energy_ev	-3.509
PM7_COSMO_Area_square_ang	283.68
PM7_COSMO_Volue_cubic_ang	309.02
PM7_Electron_Affinity_ev	3.509
PM7_Ionization_Energy_ev	12.357
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-7.933
PM7_Electronigativity_ev	7.933
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	7.112623078661844
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[2-(2-furyl)-2-oxo-ethyl]ammonio]hexanoate
SMILES	c1cc(oc1)C(=O)C[NH2+]CCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CCCC[NH2+]CC(=O)c1ccco1)[NH3+]
InChI	1/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/p+1/fC12H19N2O4/h13-14H/q+1
InChI_3D	1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/p+2/t9-/m0/s1
AuxInfo	1/1/N:8,9,1,10,2,11,3,7,12,5,4,6,13,14,15,16,18,17/E:(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCN+N+OOOO-HHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;;s8;s8;s9;s6s10;s12;s7s11;d5;d6;s3s4;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;8.1304,-2.6895,0;3.007,.5893,0;5.9758,-2.0914,0;5.2336,-1.4212,0;6.718,-2.7615,0;4.4914,-.751,0;7.4602,-3.4317,0;8.2024,-4.1019,0;3.7492,-.0809,0;2.4741,2.2373,0;7.8227,-1.738,0;.5008,1.5426,0;9.1083,-2.8988,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6719,.2182,0;3.3421,.9604,0;5.6407,-2.4625,0;6.3109,-1.7203,0;5.5687,-1.0501,0;4.8985,-1.7923,0;6.3829,-3.1326,0;7.0531,-2.3904,0;4.8265,-.3799,0;4.1563,-1.1221,0;7.1251,-3.8028,0;7.8674,-4.473,0;8.5375,-3.7308,0;3.4141,-.452,0;8.5735,-4.437,0;4.0843,.2902,0;
Duplicates	ChEBI193494_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193494_s0_p7.sdf