CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105292_s0_p7 (5491)

Formula C₂₀H₂₈NO₂

MW 314.45

InChIKey KCLVWBXTFNWCNT-QOXJOIRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 3.052

PSA 46.1

MR 97.0381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.77418

PM7_Total_Energy_ev -3604.46776

PM7_Electronic_Energy_ev -29345.51777

PM7_Dipole_Debye 26.04464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.9

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 360.7

PM7_COSMO_Volue_cubic_ang 428.19

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 10.9

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -7.206

PM7_Electronigativity_ev 7.206

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 7.028483486735246

OPENEYE_Name [(1~{S})-2-[2,3-dimethoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium

SMILES c1ccc(cc1)CCCc2ccc(c(c2OC)OC)CC(C)[NH3+]

Canonical_SMILES COc1c(CCCc2ccccc2)ccc(c1OC)C[C@@H]([NH3+])C

InChI 1/C20H27NO2/c1-15(21)14-18-13-12-17(19(22-2)20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,7,10-11,14,21H2,1-3H3/p+1/fC20H28NO2/h21H/q+1

InChI_3D 1S/C20H27NO2/c1-15(21)14-18-13-12-17(19(22-2)20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,7,10-11,14,21H2,1-3H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,19,4,5,16,17,6,7,18,20,8,9,10,11,12,21,22,23/E:(5,6)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;;;s8;s9;s10;s16s17;s13s18;s20;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/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;0,2.0104,0;3,3.0104,0;5.0052,3.0105,0;3.5039,3.8802,0;4.509,3.8847,0;8.7551,2.994,0;3.5013,5.6122,0;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;7.7507,1.9984,0;3.0026,4.7455,0;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;8.7573,3.494,0;8.7529,2.494,0;9.2551,2.9918,0;3.9347,5.3629,0;3.0679,5.8616,0;3.7506,6.0456,0;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;6.7573,3.5028,0;6.7529,2.5028,0;1,2.5104,0;1,3.5104,0;7.7573,3.4984,0;8.2507,1.9962,0;7.2507,2.0006,0;7.7485,1.4984,0;

Duplicates CHEMBL105292_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p7.sdf

Formula	C₂₀H₂₈NO₂
MW	314.45
InChIKey	KCLVWBXTFNWCNT-QOXJOIRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	3.052
PSA	46.1
MR	97.0381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.77418
PM7_Total_Energy_ev	-3604.46776
PM7_Electronic_Energy_ev	-29345.51777
PM7_Dipole_Debye	26.04464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.9
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	360.7
PM7_COSMO_Volue_cubic_ang	428.19
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	10.9
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-7.206
PM7_Electronigativity_ev	7.206
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	7.028483486735246
OPENEYE_Name	[(1~{S})-2-[2,3-dimethoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium
SMILES	c1ccc(cc1)CCCc2ccc(c(c2OC)OC)CC(C)[NH3+]
Canonical_SMILES	COc1c(CCCc2ccccc2)ccc(c1OC)C[C@@H]([NH3+])C
InChI	1/C20H27NO2/c1-15(21)14-18-13-12-17(19(22-2)20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,7,10-11,14,21H2,1-3H3/p+1/fC20H28NO2/h21H/q+1
InChI_3D	1S/C20H27NO2/c1-15(21)14-18-13-12-17(19(22-2)20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,7,10-11,14,21H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,19,4,5,16,17,6,7,18,20,8,9,10,11,12,21,22,23/E:(5,6)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;;;s8;s9;s10;s16s17;s13s18;s20;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/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;0,2.0104,0;3,3.0104,0;5.0052,3.0105,0;3.5039,3.8802,0;4.509,3.8847,0;8.7551,2.994,0;3.5013,5.6122,0;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;7.7507,1.9984,0;3.0026,4.7455,0;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;8.7573,3.494,0;8.7529,2.494,0;9.2551,2.9918,0;3.9347,5.3629,0;3.0679,5.8616,0;3.7506,6.0456,0;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;6.7573,3.5028,0;6.7529,2.5028,0;1,2.5104,0;1,3.5104,0;7.7573,3.4984,0;8.2507,1.9962,0;7.2507,2.0006,0;7.7485,1.4984,0;
Duplicates	CHEMBL105292_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p7.sdf