CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111708_p0 (12785)

Formula C₁₇H₂₁NO

MW 255.36

InChIKey PNULIBLTDOZETC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.6819

PSA 35.25

MR 79.6744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.26962

PM7_Total_Energy_ev -2852.81607

PM7_Electronic_Energy_ev -19907.15205

PM7_Dipole_Debye 2.70455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 316.27

PM7_COSMO_Volue_cubic_ang 343.37

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.916

PM7_Global_Hardness_ev 4.458

PM7_Global_Softness_ev 0.2243158366980709

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.1145

PM7_Electrophilicity_ev 2.141868550919695

OPENEYE_Name 2-[2-methoxy-4-(2-phenylethyl)phenyl]ethanamine

SMILES c1ccc(cc1)CCc2ccc(c(c2)OC)CCN

Canonical_SMILES NCCc1ccc(cc1OC)CCc1ccccc1

InChI 1/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3

InChI_3D 1S/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,14,15,6,7,16,17,8,9,10,11,12,18,19/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10s14;s11;s16;s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,5.5117,0;-.8697,6.5117,0;.8698,5.5143,0;0,2.0104,0;0,5.0104,0;.0001,7.0156,0;.8743,6.5194,0;2.6063,6.5219,0;0,3.0104,0;0,4.0104,0;-.0043,8.0155,0;-.0087,9.0155,0;-.0131,10.0155,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;-1.3034,6.7604,0;1.3024,5.2636,0;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5043,8.0133,0;.4957,8.0177,0;-.5087,9.0133,0;.4913,9.0177,0;-.4472,10.2636,0;.4188,10.2674,0;

Duplicates CHEMBL111708_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p0.sdf

Formula	C₁₇H₂₁NO
MW	255.36
InChIKey	PNULIBLTDOZETC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.6819
PSA	35.25
MR	79.6744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.26962
PM7_Total_Energy_ev	-2852.81607
PM7_Electronic_Energy_ev	-19907.15205
PM7_Dipole_Debye	2.70455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	316.27
PM7_COSMO_Volue_cubic_ang	343.37
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.916
PM7_Global_Hardness_ev	4.458
PM7_Global_Softness_ev	0.2243158366980709
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.1145
PM7_Electrophilicity_ev	2.141868550919695
OPENEYE_Name	2-[2-methoxy-4-(2-phenylethyl)phenyl]ethanamine
SMILES	c1ccc(cc1)CCc2ccc(c(c2)OC)CCN
Canonical_SMILES	NCCc1ccc(cc1OC)CCc1ccccc1
InChI	1/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3
InChI_3D	1S/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,14,15,6,7,16,17,8,9,10,11,12,18,19/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10s14;s11;s16;s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,5.5117,0;-.8697,6.5117,0;.8698,5.5143,0;0,2.0104,0;0,5.0104,0;.0001,7.0156,0;.8743,6.5194,0;2.6063,6.5219,0;0,3.0104,0;0,4.0104,0;-.0043,8.0155,0;-.0087,9.0155,0;-.0131,10.0155,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;-1.3034,6.7604,0;1.3024,5.2636,0;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5043,8.0133,0;.4957,8.0177,0;-.5087,9.0133,0;.4913,9.0177,0;-.4472,10.2636,0;.4188,10.2674,0;
Duplicates	CHEMBL111708_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p0.sdf