CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177686_p0 (93945)

Formula C₁₅H₂₀N₂O₅

MW 308.33

InChIKey FPTRWYHXARAFPO-MLBLDTCGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.92

logP 1.2927

PSA 106.94

MR 81.0023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.00594

PM7_Total_Energy_ev -3962.22824

PM7_Electronic_Energy_ev -27814.28435

PM7_Dipole_Debye 4.1897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 332.64

PM7_COSMO_Volue_cubic_ang 373.57

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 1.9892007392007391

OPENEYE_Name 2-[carboxymethyl-[2-(4-isopropylanilino)-2-oxo-ethyl]amino]acetic acid

SMILES c1cc(ccc1C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O

Canonical_SMILES CC(c1ccc(cc1)NC(=O)CN(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)/f/h16,19,21H

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)

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:10,11,1,2,3,4,12,13,14,15,5,6,7,8,9,16,17,18,21,19,22,20/E:(1,2)(3,4)(5,6)(8,9)(14,15)(19,21)(20,22)/rA:42nCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/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;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-2.5981,6.5104,0;.866,6.5104,0;1,-1,0;-1,-1,0;-.866,4.5104,0;-1.7321,6.0104,0;0,6.0104,0;0,-1,0;0,3.0104,0;-.866,5.5104,0;-1.7321,3.0104,0;-2.5981,7.5104,0;1.732,6.0104,0;-3.4641,6.0104,0;.866,7.5104,0;-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;-1.4821,6.4434,0;-1.9821,5.5774,0;.25,5.5774,0;-.25,6.4434,0;0,-1.5,0;.433,3.2604,0;-3.8971,6.2604,0;1.299,7.7604,0;

Duplicates ChEBI177686_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p0.sdf

Formula	C₁₅H₂₀N₂O₅
MW	308.33
InChIKey	FPTRWYHXARAFPO-MLBLDTCGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.92
logP	1.2927
PSA	106.94
MR	81.0023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.00594
PM7_Total_Energy_ev	-3962.22824
PM7_Electronic_Energy_ev	-27814.28435
PM7_Dipole_Debye	4.1897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	332.64
PM7_COSMO_Volue_cubic_ang	373.57
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	1.9892007392007391
OPENEYE_Name	2-[carboxymethyl-[2-(4-isopropylanilino)-2-oxo-ethyl]amino]acetic acid
SMILES	c1cc(ccc1C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O
Canonical_SMILES	CC(c1ccc(cc1)NC(=O)CN(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)/f/h16,19,21H
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)
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:10,11,1,2,3,4,12,13,14,15,5,6,7,8,9,16,17,18,21,19,22,20/E:(1,2)(3,4)(5,6)(8,9)(14,15)(19,21)(20,22)/rA:42nCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/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;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-2.5981,6.5104,0;.866,6.5104,0;1,-1,0;-1,-1,0;-.866,4.5104,0;-1.7321,6.0104,0;0,6.0104,0;0,-1,0;0,3.0104,0;-.866,5.5104,0;-1.7321,3.0104,0;-2.5981,7.5104,0;1.732,6.0104,0;-3.4641,6.0104,0;.866,7.5104,0;-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;-1.4821,6.4434,0;-1.9821,5.5774,0;.25,5.5774,0;-.25,6.4434,0;0,-1.5,0;.433,3.2604,0;-3.8971,6.2604,0;1.299,7.7604,0;
Duplicates	ChEBI177686_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177686_p0.sdf