CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103951_p0 (4072)

Formula C₁₅H₁₇NO

MW 227.31

InChIKey XTNXLNGNJZRBRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.2461

PSA 21.26

MR 69.8367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.09924

PM7_Total_Energy_ev -2552.3487

PM7_Electronic_Energy_ev -15928.66843

PM7_Dipole_Debye 1.45713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 286.98

PM7_COSMO_Volue_cubic_ang 295.07

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.184388168690515

OPENEYE_Name ~{N}-benzyl-2-phenoxy-ethanamine

SMILES c1ccc(cc1)CNCCOc2ccccc2

Canonical_SMILES c1ccc(cc1)OCCNCc1ccccc1

InChI 1/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2

InChI_3D 1S/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,14,15,13,11,12,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;s13s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;/rC:;-2.5981,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,8.0233,0;-3.4656,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,7.0181,0;-3.4656,7.0181,0;0,2.0104,0;-2.5981,6.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-2.5981,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2979,8.2739,0;-3.8982,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;

Duplicates CHEMBL103951_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p0.sdf

Formula	C₁₅H₁₇NO
MW	227.31
InChIKey	XTNXLNGNJZRBRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.2461
PSA	21.26
MR	69.8367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.09924
PM7_Total_Energy_ev	-2552.3487
PM7_Electronic_Energy_ev	-15928.66843
PM7_Dipole_Debye	1.45713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	286.98
PM7_COSMO_Volue_cubic_ang	295.07
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.184388168690515
OPENEYE_Name	~{N}-benzyl-2-phenoxy-ethanamine
SMILES	c1ccc(cc1)CNCCOc2ccccc2
Canonical_SMILES	c1ccc(cc1)OCCNCc1ccccc1
InChI	1/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChI_3D	1S/C15H17NO/c1-3-7-14(8-4-1)13-16-11-12-17-15-9-5-2-6-10-15/h1-10,16H,11-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,14,15,13,11,12,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;s13s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;/rC:;-2.5981,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,8.0233,0;-3.4656,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,7.0181,0;-3.4656,7.0181,0;0,2.0104,0;-2.5981,6.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-2.5981,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2979,8.2739,0;-3.8982,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;
Duplicates	CHEMBL103951_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103951_p0.sdf