CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100461_p7 (483)

Formula C₁₅H₁₈NO₂

MW 244.31

InChIKey JADOYZZQMNOBML-HNNFAGLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.5346

PSA 46.07

MR 73.1174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.8882

PM7_Total_Energy_ev -2854.71098

PM7_Electronic_Energy_ev -17997.76445

PM7_Dipole_Debye 10.09625

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.201

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 299.3

PM7_COSMO_Volue_cubic_ang 310.04

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 11.201

PM7_Energy_Gap_ev 6.915

PM7_Global_Hardness_ev 3.4575

PM7_Global_Softness_ev 0.28922631959508316

PM7_Chemical_Potential_ev -7.7435

PM7_Electronigativity_ev 7.7435

PM7_Back_Donation_Energy_ev -0.864375

PM7_Electrophilicity_ev 8.67126424439624

OPENEYE_Name benzyl-[2-(4-hydroxyphenoxy)ethyl]ammonium

SMILES c1ccc(cc1)C[NH2+]CCOc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)OCC[NH2+]Cc1ccccc1

InChI 1/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/p+1/fC15H18NO2/h16H/q+1

InChI_3D 1S/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,13,10,11,12,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s14;s13s14;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,7.5156,0;1.7425,9.0181,0;1.7395,7.013,0;.872,8.5155,0;0,2.0104,0;2.6071,8.5156,0;.866,7.5104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;3.4731,9.0156,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,7.2662,0;1.7432,9.5181,0;1.7409,6.513,0;.4397,8.7668,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;3.4731,9.5156,0;.5,4.0104,0;

Duplicates CHEMBL100461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.sdf

Formula	C₁₅H₁₈NO₂
MW	244.31
InChIKey	JADOYZZQMNOBML-HNNFAGLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.5346
PSA	46.07
MR	73.1174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.8882
PM7_Total_Energy_ev	-2854.71098
PM7_Electronic_Energy_ev	-17997.76445
PM7_Dipole_Debye	10.09625
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.201
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	299.3
PM7_COSMO_Volue_cubic_ang	310.04
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	11.201
PM7_Energy_Gap_ev	6.915
PM7_Global_Hardness_ev	3.4575
PM7_Global_Softness_ev	0.28922631959508316
PM7_Chemical_Potential_ev	-7.7435
PM7_Electronigativity_ev	7.7435
PM7_Back_Donation_Energy_ev	-0.864375
PM7_Electrophilicity_ev	8.67126424439624
OPENEYE_Name	benzyl-[2-(4-hydroxyphenoxy)ethyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]CCOc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)OCC[NH2+]Cc1ccccc1
InChI	1/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/p+1/fC15H18NO2/h16H/q+1
InChI_3D	1S/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,13,10,11,12,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s14;s13s14;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,7.5156,0;1.7425,9.0181,0;1.7395,7.013,0;.872,8.5155,0;0,2.0104,0;2.6071,8.5156,0;.866,7.5104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;3.4731,9.0156,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,7.2662,0;1.7432,9.5181,0;1.7409,6.513,0;.4397,8.7668,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;3.4731,9.5156,0;.5,4.0104,0;
Duplicates	CHEMBL100461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.sdf