CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197316_p0 (2540179)

Formula C₁₅H₂₄N₂O₄

MW 296.37

InChIKey STMFSZSBTLSRSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.6016

PSA 74.02

MR 80.8409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.84449

PM7_Total_Energy_ev -3719.13703

PM7_Electronic_Energy_ev -25514.84221

PM7_Dipole_Debye 4.08083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 360.46

PM7_COSMO_Volue_cubic_ang 377.23

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.3371319267331323

OPENEYE_Name 2-[bis(2-methoxyethyl)amino]ethyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCN(CCOC)CCOC)N

Canonical_SMILES COCCN(CCOC)CCOC(=O)c1ccc(cc1)N

InChI 1/C15H24N2O4/c1-19-10-7-17(8-11-20-2)9-12-21-15(18)13-3-5-14(16)6-4-13/h3-6H,7-12,16H2,1-2H3

InChI_3D 1S/C15H24N2O4/c1-19-10-7-17(8-11-20-2)9-12-21-15(18)13-3-5-14(16)6-4-13/h3-6H,7-12,16H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,11,12,10,14,15,13,5,6,7,16,17,18,20,21,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(19,20)/rA:45nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s10;s11;s12;s6;s10s11s12;d7;s7s13;s8s14;s9s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.3301,-6.5,0;-2.5981,-6.5,0;.866,-3.5,0;1.7321,-5,0;0,-5,0;.866,-2.5,0;2.5981,-5.5,0;-.866,-5.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;3.4641,-6,0;-1.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0801,-6.933,0;4.5801,-6.067,0;4.7631,-6.75,0;-2.3481,-6.933,0;-2.8481,-6.067,0;-3.0311,-6.75,0;1.366,-3.5,0;.366,-3.5,0;1.4821,-5.433,0;1.9821,-4.567,0;-.25,-4.567,0;.25,-5.433,0;.366,-2.5,0;1.366,-2.5,0;2.3481,-5.933,0;2.8481,-5.067,0;-.616,-5.933,0;-1.116,-5.067,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates CHEMBL5197316_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p0.sdf

Formula	C₁₅H₂₄N₂O₄
MW	296.37
InChIKey	STMFSZSBTLSRSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.6016
PSA	74.02
MR	80.8409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.84449
PM7_Total_Energy_ev	-3719.13703
PM7_Electronic_Energy_ev	-25514.84221
PM7_Dipole_Debye	4.08083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	360.46
PM7_COSMO_Volue_cubic_ang	377.23
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.3371319267331323
OPENEYE_Name	2-[bis(2-methoxyethyl)amino]ethyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCN(CCOC)CCOC)N
Canonical_SMILES	COCCN(CCOC)CCOC(=O)c1ccc(cc1)N
InChI	1/C15H24N2O4/c1-19-10-7-17(8-11-20-2)9-12-21-15(18)13-3-5-14(16)6-4-13/h3-6H,7-12,16H2,1-2H3
InChI_3D	1S/C15H24N2O4/c1-19-10-7-17(8-11-20-2)9-12-21-15(18)13-3-5-14(16)6-4-13/h3-6H,7-12,16H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,11,12,10,14,15,13,5,6,7,16,17,18,20,21,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(19,20)/rA:45nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s10;s11;s12;s6;s10s11s12;d7;s7s13;s8s14;s9s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.3301,-6.5,0;-2.5981,-6.5,0;.866,-3.5,0;1.7321,-5,0;0,-5,0;.866,-2.5,0;2.5981,-5.5,0;-.866,-5.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;3.4641,-6,0;-1.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0801,-6.933,0;4.5801,-6.067,0;4.7631,-6.75,0;-2.3481,-6.933,0;-2.8481,-6.067,0;-3.0311,-6.75,0;1.366,-3.5,0;.366,-3.5,0;1.4821,-5.433,0;1.9821,-4.567,0;-.25,-4.567,0;.25,-5.433,0;.366,-2.5,0;1.366,-2.5,0;2.3481,-5.933,0;2.8481,-5.067,0;-.616,-5.933,0;-1.116,-5.067,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	CHEMBL5197316_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p0.sdf