CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111061_p0 (11996)

Formula C₁₆H₁₉NO

MW 241.33

InChIKey GZYAWROTEPNHRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

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 3.13

logP 3.4875

PSA 35.25

MR 74.8674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.57587

PM7_Total_Energy_ev -2702.808

PM7_Electronic_Energy_ev -18617.0232

PM7_Dipole_Debye 2.72773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 293.11

PM7_COSMO_Volue_cubic_ang 314.88

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.110526037588097

OPENEYE_Name 2-(4-benzyl-2-methoxy-phenyl)ethanamine

SMILES c1ccc(cc1)Cc2ccc(c(c2)OC)CCN

Canonical_SMILES NCCc1ccc(cc1OC)Cc1ccccc1

InChI 1/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3

InChI_3D 1S/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,15,16,14,8,9,10,11,12,17,18/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9s10;s11;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,4.5117,0;.8697,5.5117,0;-.8698,4.5143,0;0,2.0104,0;0,4.0104,0;-.0001,6.0156,0;-.8743,5.5194,0;-1.7381,7.0207,0;0,3.0104,0;.0076,7.7655,0;.012,8.7655,0;.0164,9.7655,0;-1.7396,6.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,4.261,0;1.3034,5.7604,0;-1.3024,4.2636,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-1.7374,7.5207,0;.5,3.0104,0;-.5,3.0104,0;.5076,7.7633,0;-.4924,7.7677,0;.512,8.7633,0;-.488,8.7677,0;.4505,10.0136,0;-.4155,10.0174,0;

Duplicates CHEMBL111061_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p0.sdf

Formula	C₁₆H₁₉NO
MW	241.33
InChIKey	GZYAWROTEPNHRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
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	3.13
logP	3.4875
PSA	35.25
MR	74.8674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.57587
PM7_Total_Energy_ev	-2702.808
PM7_Electronic_Energy_ev	-18617.0232
PM7_Dipole_Debye	2.72773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	293.11
PM7_COSMO_Volue_cubic_ang	314.88
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.110526037588097
OPENEYE_Name	2-(4-benzyl-2-methoxy-phenyl)ethanamine
SMILES	c1ccc(cc1)Cc2ccc(c(c2)OC)CCN
Canonical_SMILES	NCCc1ccc(cc1OC)Cc1ccccc1
InChI	1/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3
InChI_3D	1S/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,15,16,14,8,9,10,11,12,17,18/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9s10;s11;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,4.5117,0;.8697,5.5117,0;-.8698,4.5143,0;0,2.0104,0;0,4.0104,0;-.0001,6.0156,0;-.8743,5.5194,0;-1.7381,7.0207,0;0,3.0104,0;.0076,7.7655,0;.012,8.7655,0;.0164,9.7655,0;-1.7396,6.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,4.261,0;1.3034,5.7604,0;-1.3024,4.2636,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-1.7374,7.5207,0;.5,3.0104,0;-.5,3.0104,0;.5076,7.7633,0;-.4924,7.7677,0;.512,8.7633,0;-.488,8.7677,0;.4505,10.0136,0;-.4155,10.0174,0;
Duplicates	CHEMBL111061_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p0.sdf