CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102268_s0_p7 (2416)

Formula C₂₀H₂₈NO₂

MW 314.45

InChIKey ATJLAXPLVFCXTQ-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 89.72761

PM7_Total_Energy_ev -3604.48411

PM7_Electronic_Energy_ev -29255.06004

PM7_Dipole_Debye 25.68334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.885

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 371.81

PM7_COSMO_Volue_cubic_ang 423.32

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 10.885

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -7.278

PM7_Electronigativity_ev 7.278

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 7.342567784862767

OPENEYE_Name [(1~{S})-2-[3,5-dimethoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium

SMILES c1ccc(cc1)CCCc2c(cc(cc2OC)CC(C)[NH3+])OC

Canonical_SMILES COc1cc(cc(c1CCCc1ccccc1)OC)C[C@@H]([NH3+])C

InChI 1/C20H27NO2/c1-15(21)12-17-13-19(22-2)18(20(14-17)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)12-17-13-19(22-2)18(20(14-17)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:13,14,15,1,2,3,19,4,5,16,18,17,6,7,20,8,9,10,11,12,21,22,23/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;s16s18;s13s17;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;-.8721,8.2605,0;.8631,8.2655,0;0,2.0104,0;-.0089,8.7655,0;0,6.7604,0;-.872,7.2604,0;.872,7.2604,0;-.0222,11.7655,0;-1.7358,5.7591,0;2.604,7.2655,0;0,3.0104,0;-.0133,9.7655,0;0,5.0104,0;0,4.0104,0;-.0178,10.7655,0;.9822,10.7699,0;-1.7373,6.7591,0;1.7395,6.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,8.5092,0;1.2946,8.5181,0;-.5221,11.7633,0;.4778,11.7677,0;-.0244,12.2655,0;-2.2358,5.7584,0;-1.2358,5.7599,0;-1.735,5.2591,0;2.3527,7.6978,0;2.8553,6.8332,0;3.0363,7.5168,0;-.5,3.0104,0;.5,3.0104,0;-.5133,9.7633,0;.4866,9.7677,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5177,10.7633,0;.98,11.2699,0;.9844,10.2699,0;1.4822,10.7721,0;

Duplicates CHEMBL102268_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102268_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102268_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102268_s0_p7.sdf

Formula	C₂₀H₂₈NO₂
MW	314.45
InChIKey	ATJLAXPLVFCXTQ-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	89.72761
PM7_Total_Energy_ev	-3604.48411
PM7_Electronic_Energy_ev	-29255.06004
PM7_Dipole_Debye	25.68334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.885
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	371.81
PM7_COSMO_Volue_cubic_ang	423.32
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	10.885
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-7.278
PM7_Electronigativity_ev	7.278
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	7.342567784862767
OPENEYE_Name	[(1~{S})-2-[3,5-dimethoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium
SMILES	c1ccc(cc1)CCCc2c(cc(cc2OC)CC(C)[NH3+])OC
Canonical_SMILES	COc1cc(cc(c1CCCc1ccccc1)OC)C[C@@H]([NH3+])C
InChI	1/C20H27NO2/c1-15(21)12-17-13-19(22-2)18(20(14-17)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)12-17-13-19(22-2)18(20(14-17)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:13,14,15,1,2,3,19,4,5,16,18,17,6,7,20,8,9,10,11,12,21,22,23/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;s16s18;s13s17;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;-.8721,8.2605,0;.8631,8.2655,0;0,2.0104,0;-.0089,8.7655,0;0,6.7604,0;-.872,7.2604,0;.872,7.2604,0;-.0222,11.7655,0;-1.7358,5.7591,0;2.604,7.2655,0;0,3.0104,0;-.0133,9.7655,0;0,5.0104,0;0,4.0104,0;-.0178,10.7655,0;.9822,10.7699,0;-1.7373,6.7591,0;1.7395,6.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,8.5092,0;1.2946,8.5181,0;-.5221,11.7633,0;.4778,11.7677,0;-.0244,12.2655,0;-2.2358,5.7584,0;-1.2358,5.7599,0;-1.735,5.2591,0;2.3527,7.6978,0;2.8553,6.8332,0;3.0363,7.5168,0;-.5,3.0104,0;.5,3.0104,0;-.5133,9.7633,0;.4866,9.7677,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5177,10.7633,0;.98,11.2699,0;.9844,10.2699,0;1.4822,10.7721,0;
Duplicates	CHEMBL102268_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102268_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102268_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102268_s0_p7.sdf