CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197316_p7 (2540180)

Formula C₁₅H₂₅N₂O₄

MW 297.37

InChIKey STMFSZSBTLSRSF-UILVFMJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.1845

PSA 75.22

MR 82.0986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.10437

PM7_Total_Energy_ev -3726.21364

PM7_Electronic_Energy_ev -25903.10817

PM7_Dipole_Debye 8.34798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.829

PM7_LUMO_Energy_ev -4.183

PM7_COSMO_Area_square_ang 362.22

PM7_COSMO_Volue_cubic_ang 381.65

PM7_Electron_Affinity_ev 4.183

PM7_Ionization_Energy_ev 10.829

PM7_Energy_Gap_ev 6.646

PM7_Global_Hardness_ev 3.323

PM7_Global_Softness_ev 0.30093289196509176

PM7_Chemical_Potential_ev -7.506

PM7_Electronigativity_ev 7.506

PM7_Back_Donation_Energy_ev -0.83075

PM7_Electrophilicity_ev 8.47728498344869

OPENEYE_Name 2-(4-aminobenzoyl)oxyethyl-bis(2-methoxyethyl)ammonium

SMILES c1cc(ccc1C(=O)OCC[NH+](CCOC)CCOC)N

Canonical_SMILES COCC[NH+](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/p+1/fC15H25N2O4/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.134,-4.5,0;4.866,-4.5,0;.866,-3.5,0;-.134,-4.5,0;1.866,-4.5,0;.866,-2.5,0;-1.134,-4.5,0;2.866,-4.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;-2.134,-4.5,0;3.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.134,-4,0;-3.134,-5,0;-3.634,-4.5,0;4.866,-5,0;4.866,-4,0;5.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;-.134,-5,0;-.134,-4,0;1.866,-4,0;1.866,-5,0;1.366,-2.5,0;.366,-2.5,0;-1.134,-4,0;-1.134,-5,0;2.866,-5,0;2.866,-4,0;-.433,3.2604,0;.433,3.2604,0;.866,-5,0;

Duplicates CHEMBL5197316_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p7.sdf

Formula	C₁₅H₂₅N₂O₄
MW	297.37
InChIKey	STMFSZSBTLSRSF-UILVFMJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.1845
PSA	75.22
MR	82.0986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.10437
PM7_Total_Energy_ev	-3726.21364
PM7_Electronic_Energy_ev	-25903.10817
PM7_Dipole_Debye	8.34798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.829
PM7_LUMO_Energy_ev	-4.183
PM7_COSMO_Area_square_ang	362.22
PM7_COSMO_Volue_cubic_ang	381.65
PM7_Electron_Affinity_ev	4.183
PM7_Ionization_Energy_ev	10.829
PM7_Energy_Gap_ev	6.646
PM7_Global_Hardness_ev	3.323
PM7_Global_Softness_ev	0.30093289196509176
PM7_Chemical_Potential_ev	-7.506
PM7_Electronigativity_ev	7.506
PM7_Back_Donation_Energy_ev	-0.83075
PM7_Electrophilicity_ev	8.47728498344869
OPENEYE_Name	2-(4-aminobenzoyl)oxyethyl-bis(2-methoxyethyl)ammonium
SMILES	c1cc(ccc1C(=O)OCC[NH+](CCOC)CCOC)N
Canonical_SMILES	COCC[NH+](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/p+1/fC15H25N2O4/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.134,-4.5,0;4.866,-4.5,0;.866,-3.5,0;-.134,-4.5,0;1.866,-4.5,0;.866,-2.5,0;-1.134,-4.5,0;2.866,-4.5,0;0,3.0104,0;.866,-4.5,0;-.866,-1.5,0;.866,-1.5,0;-2.134,-4.5,0;3.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.134,-4,0;-3.134,-5,0;-3.634,-4.5,0;4.866,-5,0;4.866,-4,0;5.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;-.134,-5,0;-.134,-4,0;1.866,-4,0;1.866,-5,0;1.366,-2.5,0;.366,-2.5,0;-1.134,-4,0;-1.134,-5,0;2.866,-5,0;2.866,-4,0;-.433,3.2604,0;.433,3.2604,0;.866,-5,0;
Duplicates	CHEMBL5197316_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197316_p7.sdf