CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177686_p7 (93946)

Formula C₁₅H₁₉N₂O₅

MW 307.33

InChIKey FPTRWYHXARAFPO-FUBKIWOONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.5

logP -0.1244

PSA 108.14

MR 82.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.71105

PM7_Total_Energy_ev -3950.37177

PM7_Electronic_Energy_ev -27574.04789

PM7_Dipole_Debye 14.3896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.431

PM7_LUMO_Energy_ev 2.047

PM7_COSMO_Area_square_ang 327.96

PM7_COSMO_Volue_cubic_ang 369.22

PM7_Electron_Affinity_ev -2.047

PM7_Ionization_Energy_ev 6.431

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -2.192

PM7_Electronigativity_ev 2.192

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 0.5667449870252418

OPENEYE_Name 2-[carboxylatomethyl-[2-(4-isopropylanilino)-2-oxo-ethyl]ammonio]acetate

SMILES c1cc(ccc1C(C)C)NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]

Canonical_SMILES CC(c1ccc(cc1)NC(=O)C[NH+](CC(=O)O)CC(=O)O)C

InChI 1/C15H20N2O5/c1-10(2)11-3-5-12(6-4-11)16-13(18)7-17(8-14(19)20)9-15(21)22/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/p-1/fC15H19N2O5/h16-17H/q-1

InChI_3D 1S/C15H20N2O5/c1-10(2)11-3-5-12(6-4-11)16-13(18)7-17(8-14(19)20)9-15(21)22/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/p+1

AuxInfo 1/1/N:10,11,1,2,3,4,12,13,14,15,5,6,7,8,9,16,17,18,19,21,20,22/E:(1,2)(3,4)(5,6)(8,9)(14,15)(19,20,21,22)/gE:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;s8;s9;s5s10s11;s6s7;s12s13s14;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1.134,5.5104,0;-2.866,5.5104,0;1,-1,0;-1,-1,0;-.866,4.5104,0;.134,5.5104,0;-1.866,5.5104,0;0,-1,0;0,3.0104,0;-.866,5.5104,0;-1.7321,3.0104,0;1.634,6.3764,0;-3.366,4.6444,0;1.634,4.6444,0;-3.366,6.3764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-1.366,4.5104,0;-.366,4.5104,0;.134,6.0104,0;.134,5.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;0,-1.5,0;.433,3.2604,0;-.866,6.0104,0;

Duplicates ChEBI177686_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p7.sdf

Formula	C₁₅H₁₉N₂O₅
MW	307.33
InChIKey	FPTRWYHXARAFPO-FUBKIWOONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.5
logP	-0.1244
PSA	108.14
MR	82.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.71105
PM7_Total_Energy_ev	-3950.37177
PM7_Electronic_Energy_ev	-27574.04789
PM7_Dipole_Debye	14.3896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.431
PM7_LUMO_Energy_ev	2.047
PM7_COSMO_Area_square_ang	327.96
PM7_COSMO_Volue_cubic_ang	369.22
PM7_Electron_Affinity_ev	-2.047
PM7_Ionization_Energy_ev	6.431
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-2.192
PM7_Electronigativity_ev	2.192
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	0.5667449870252418
OPENEYE_Name	2-[carboxylatomethyl-[2-(4-isopropylanilino)-2-oxo-ethyl]ammonio]acetate
SMILES	c1cc(ccc1C(C)C)NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]
Canonical_SMILES	CC(c1ccc(cc1)NC(=O)C[NH+](CC(=O)O)CC(=O)O)C
InChI	1/C15H20N2O5/c1-10(2)11-3-5-12(6-4-11)16-13(18)7-17(8-14(19)20)9-15(21)22/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/p-1/fC15H19N2O5/h16-17H/q-1
InChI_3D	1S/C15H20N2O5/c1-10(2)11-3-5-12(6-4-11)16-13(18)7-17(8-14(19)20)9-15(21)22/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/p+1
AuxInfo	1/1/N:10,11,1,2,3,4,12,13,14,15,5,6,7,8,9,16,17,18,19,21,20,22/E:(1,2)(3,4)(5,6)(8,9)(14,15)(19,20,21,22)/gE:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;s8;s9;s5s10s11;s6s7;s12s13s14;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1.134,5.5104,0;-2.866,5.5104,0;1,-1,0;-1,-1,0;-.866,4.5104,0;.134,5.5104,0;-1.866,5.5104,0;0,-1,0;0,3.0104,0;-.866,5.5104,0;-1.7321,3.0104,0;1.634,6.3764,0;-3.366,4.6444,0;1.634,4.6444,0;-3.366,6.3764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-1.366,4.5104,0;-.366,4.5104,0;.134,6.0104,0;.134,5.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;0,-1.5,0;.433,3.2604,0;-.866,6.0104,0;
Duplicates	ChEBI177686_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p7.sdf