CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100461_p0 (482)

Formula C₁₅H₁₇NO₂

MW 243.3

InChIKey JADOYZZQMNOBML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.9517

PSA 41.49

MR 71.8597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.32846

PM7_Total_Energy_ev -2847.68921

PM7_Electronic_Energy_ev -17641.32517

PM7_Dipole_Debye 2.25584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 296.65

PM7_COSMO_Volue_cubic_ang 306.19

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.252584849014807

OPENEYE_Name 4-[2-(benzylamino)ethoxy]phenol

SMILES c1ccc(cc1)CNCCOc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)OCCNCc1ccccc1

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

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

AuxInfo 1/0/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)/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,8.0233,0;-3.4656,8.0233,0;-1.7306,7.0181,0;-3.4656,7.0181,0;0,2.0104,0;-2.5981,8.5208,0;-2.5981,6.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,9.5208,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2979,8.2739,0;-3.8982,8.2739,0;-1.2968,6.7694,0;-3.8993,6.7694,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,4.2604,0;-3.0311,9.7708,0;

Duplicates CHEMBL100461_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.sdf

Formula	C₁₅H₁₇NO₂
MW	243.3
InChIKey	JADOYZZQMNOBML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.9517
PSA	41.49
MR	71.8597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.32846
PM7_Total_Energy_ev	-2847.68921
PM7_Electronic_Energy_ev	-17641.32517
PM7_Dipole_Debye	2.25584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	296.65
PM7_COSMO_Volue_cubic_ang	306.19
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.252584849014807
OPENEYE_Name	4-[2-(benzylamino)ethoxy]phenol
SMILES	c1ccc(cc1)CNCCOc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)OCCNCc1ccccc1
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
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
AuxInfo	1/0/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)/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,8.0233,0;-3.4656,8.0233,0;-1.7306,7.0181,0;-3.4656,7.0181,0;0,2.0104,0;-2.5981,8.5208,0;-2.5981,6.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,9.5208,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2979,8.2739,0;-3.8982,8.2739,0;-1.2968,6.7694,0;-3.8993,6.7694,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,4.2604,0;-3.0311,9.7708,0;
Duplicates	CHEMBL100461_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.sdf