CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110151_p0 (10951)

Formula C₁₈H₂₃NO

MW 269.39

InChIKey BUKRCGJRPKMYNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

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 3.71

logP 4.072

PSA 35.25

MR 84.4814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.20472

PM7_Total_Energy_ev -3002.77737

PM7_Electronic_Energy_ev -21484.90542

PM7_Dipole_Debye 2.65309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 336.69

PM7_COSMO_Volue_cubic_ang 362.65

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.3225

PM7_Electronigativity_ev 4.3225

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 2.0859669811320756

OPENEYE_Name 2-[2-methoxy-4-(3-phenylpropyl)phenyl]ethanamine

SMILES c1ccc(cc1)CCCc2ccc(c(c2)OC)CCN

Canonical_SMILES NCCc1ccc(cc1OC)CCCc1ccccc1

InChI 1/C18H23NO/c1-20-18-14-16(10-11-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3

InChI_3D 1S/C18H23NO/c1-20-18-14-16(10-11-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3

AuxInfo 1/0/N:13,1,2,3,17,4,5,14,15,6,7,16,18,8,9,10,11,12,19,20/E:(3,4)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14s15;s16;s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5013,2.1451,0;-4.5013,2.1407,0;-3.5039,3.8802,0;0,2.0104,0;-3,3.0104,0;-5.0052,3.0105,0;-4.509,3.8847,0;-6.0103,4.7485,0;0,3.0104,0;-2,3.0104,0;-6.7551,3.0028,0;-1,3.0104,0;-7.7551,2.9984,0;-8.7551,2.994,0;-5.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2506,1.7124,0;-4.75,1.707,0;-3.2532,4.3128,0;-6.0095,4.2485,0;-6.011,5.2485,0;-6.5103,4.7478,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-6.7529,2.5028,0;-6.7573,3.5028,0;-1,2.5104,0;-1,3.5104,0;-7.7529,2.4984,0;-7.7573,3.4984,0;-9.0032,2.5599,0;-9.007,3.4259,0;

Duplicates CHEMBL110151_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110151_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110151_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110151_p0.sdf

Formula	C₁₈H₂₃NO
MW	269.39
InChIKey	BUKRCGJRPKMYNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
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	3.71
logP	4.072
PSA	35.25
MR	84.4814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.20472
PM7_Total_Energy_ev	-3002.77737
PM7_Electronic_Energy_ev	-21484.90542
PM7_Dipole_Debye	2.65309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	336.69
PM7_COSMO_Volue_cubic_ang	362.65
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.3225
PM7_Electronigativity_ev	4.3225
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	2.0859669811320756
OPENEYE_Name	2-[2-methoxy-4-(3-phenylpropyl)phenyl]ethanamine
SMILES	c1ccc(cc1)CCCc2ccc(c(c2)OC)CCN
Canonical_SMILES	NCCc1ccc(cc1OC)CCCc1ccccc1
InChI	1/C18H23NO/c1-20-18-14-16(10-11-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3
InChI_3D	1S/C18H23NO/c1-20-18-14-16(10-11-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3
AuxInfo	1/0/N:13,1,2,3,17,4,5,14,15,6,7,16,18,8,9,10,11,12,19,20/E:(3,4)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14s15;s16;s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5013,2.1451,0;-4.5013,2.1407,0;-3.5039,3.8802,0;0,2.0104,0;-3,3.0104,0;-5.0052,3.0105,0;-4.509,3.8847,0;-6.0103,4.7485,0;0,3.0104,0;-2,3.0104,0;-6.7551,3.0028,0;-1,3.0104,0;-7.7551,2.9984,0;-8.7551,2.994,0;-5.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2506,1.7124,0;-4.75,1.707,0;-3.2532,4.3128,0;-6.0095,4.2485,0;-6.011,5.2485,0;-6.5103,4.7478,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-6.7529,2.5028,0;-6.7573,3.5028,0;-1,2.5104,0;-1,3.5104,0;-7.7529,2.4984,0;-7.7573,3.4984,0;-9.0032,2.5599,0;-9.007,3.4259,0;
Duplicates	CHEMBL110151_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110151_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110151_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110151_p0.sdf