CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108173_s0_p7 (8741)

Formula C₂₀H₂₈NO₂

MW 314.45

InChIKey BLTUEXQAJVYGCR-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 4.11

logP 3.052

PSA 46.1

MR 97.0381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.5988

PM7_Total_Energy_ev -3605.00844

PM7_Electronic_Energy_ev -29132.75189

PM7_Dipole_Debye 20.29872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev -3.185

PM7_COSMO_Area_square_ang 370.96

PM7_COSMO_Volue_cubic_ang 427.26

PM7_Electron_Affinity_ev 3.185

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -7.1465

PM7_Electronigativity_ev 7.1465

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 6.446101508267071

OPENEYE_Name [(1~{S})-2-[2,6-dimethoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium

SMILES c1ccc(cc1)CCCc2cc(c(c(c2)OC)CC(C)[NH3+])OC

Canonical_SMILES COc1cc(CCCc2ccccc2)cc(c1C[C@@H]([NH3+])C)OC

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

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

AuxInfo 1/1/N:13,14,15,1,2,3,19,4,5,16,17,18,6,7,20,8,9,10,11,12,21,22,23/E:(2,3)(5,6)(8,9)(13,14)(19,20)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;;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;3.5013,3.8757,0;3.5039,2.1406,0;0,2.0104,0;3,3.0104,0;5.0052,3.0103,0;4.5013,3.8801,0;4.509,2.1361,0;8.0051,3.0235,0;6.3719,5.4011,0;4.5115,.4041,0;0,3.0104,0;2,3.0104,0;6.0051,3.0147,0;1,3.0104,0;7.0051,3.0191,0;7.0095,2.0191,0;5.3719,5.3982,0;5.0103,1.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2506,4.3084,0;3.2532,1.708,0;8.0029,3.5235,0;8.0073,2.5235,0;8.5051,3.0257,0;6.3704,5.9011,0;6.3733,4.9011,0;6.8719,5.4025,0;4.0781,.6535,0;4.9449,.1547,0;4.2621,-.0293,0;0,3.5104,0;-.5,3.0104,0;2,2.5104,0;2,3.5104,0;6.0029,3.5147,0;6.0073,2.5147,0;1,3.5104,0;1,2.5104,0;7.0029,3.5191,0;7.5095,2.0213,0;6.5095,2.0169,0;7.0117,1.5191,0;

Duplicates CHEMBL108173_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p7.sdf

Formula	C₂₀H₂₈NO₂
MW	314.45
InChIKey	BLTUEXQAJVYGCR-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	4.11
logP	3.052
PSA	46.1
MR	97.0381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.5988
PM7_Total_Energy_ev	-3605.00844
PM7_Electronic_Energy_ev	-29132.75189
PM7_Dipole_Debye	20.29872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	-3.185
PM7_COSMO_Area_square_ang	370.96
PM7_COSMO_Volue_cubic_ang	427.26
PM7_Electron_Affinity_ev	3.185
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-7.1465
PM7_Electronigativity_ev	7.1465
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	6.446101508267071
OPENEYE_Name	[(1~{S})-2-[2,6-dimethoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium
SMILES	c1ccc(cc1)CCCc2cc(c(c(c2)OC)CC(C)[NH3+])OC
Canonical_SMILES	COc1cc(CCCc2ccccc2)cc(c1C[C@@H]([NH3+])C)OC
InChI	1/C20H27NO2/c1-15(21)12-18-19(22-2)13-17(14-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3/p+1/fC20H28NO2/h21H/q+1
InChI_3D	1S/C20H27NO2/c1-15(21)12-18-19(22-2)13-17(14-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,19,4,5,16,17,18,6,7,20,8,9,10,11,12,21,22,23/E:(2,3)(5,6)(8,9)(13,14)(19,20)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;;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;3.5013,3.8757,0;3.5039,2.1406,0;0,2.0104,0;3,3.0104,0;5.0052,3.0103,0;4.5013,3.8801,0;4.509,2.1361,0;8.0051,3.0235,0;6.3719,5.4011,0;4.5115,.4041,0;0,3.0104,0;2,3.0104,0;6.0051,3.0147,0;1,3.0104,0;7.0051,3.0191,0;7.0095,2.0191,0;5.3719,5.3982,0;5.0103,1.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2506,4.3084,0;3.2532,1.708,0;8.0029,3.5235,0;8.0073,2.5235,0;8.5051,3.0257,0;6.3704,5.9011,0;6.3733,4.9011,0;6.8719,5.4025,0;4.0781,.6535,0;4.9449,.1547,0;4.2621,-.0293,0;0,3.5104,0;-.5,3.0104,0;2,2.5104,0;2,3.5104,0;6.0029,3.5147,0;6.0073,2.5147,0;1,3.5104,0;1,2.5104,0;7.0029,3.5191,0;7.5095,2.0213,0;6.5095,2.0169,0;7.0117,1.5191,0;
Duplicates	CHEMBL108173_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p7.sdf