CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105381_s0_p7 (5582)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey ZGGKVIHEOVKYJK-DMFJMUDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 3.0434

PSA 36.87

MR 90.5461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.216

PM7_Total_Energy_ev -3159.96361

PM7_Electronic_Energy_ev -24224.49186

PM7_Dipole_Debye 24.92691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev -3.395

PM7_COSMO_Area_square_ang 346.7

PM7_COSMO_Volue_cubic_ang 392.51

PM7_Electron_Affinity_ev 3.395

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -7.191

PM7_Electronigativity_ev 7.191

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 6.811180321390938

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

SMILES c1ccc(cc1)CCCc2ccc(c(c2)OC)CC(C)[NH3+]

Canonical_SMILES COc1cc(CCCc2ccccc2)ccc1C[C@@H]([NH3+])C

InChI 1/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/p+1/fC19H26NO/h20H/q+1

InChI_3D 1S/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,18,4,5,15,16,6,7,17,8,19,9,10,11,12,20,21/E:(4,5)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s10;s11;s15s16;s13s17;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,5.8757,0;-3.2513,5.8801,0;-2.2539,4.1406,0;0,2.0104,0;-1.75,5.0104,0;-3.7552,5.0103,0;-3.259,4.1361,0;-7.5051,5.0268,0;-4.7603,3.2723,0;0,3.0104,0;0,5.0104,0;-5.5051,5.018,0;0,4.0104,0;-6.5051,5.0224,0;-6.5007,6.0224,0;-3.7603,3.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,6.3084,0;-3.5,6.3138,0;-2.0032,3.708,0;-7.5073,4.5268,0;-7.5029,5.5268,0;-8.0051,5.029,0;-4.7595,3.7723,0;-4.761,2.7723,0;-5.2603,3.273,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;0,5.5104,0;-5.5073,4.518,0;-5.5029,5.518,0;.5,4.0104,0;-.5,4.0104,0;-6.5073,4.5224,0;-7.0007,6.0246,0;-6.0007,6.0202,0;-6.4985,6.5224,0;

Duplicates CHEMBL105381_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p7.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	ZGGKVIHEOVKYJK-DMFJMUDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	3.0434
PSA	36.87
MR	90.5461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.216
PM7_Total_Energy_ev	-3159.96361
PM7_Electronic_Energy_ev	-24224.49186
PM7_Dipole_Debye	24.92691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	-3.395
PM7_COSMO_Area_square_ang	346.7
PM7_COSMO_Volue_cubic_ang	392.51
PM7_Electron_Affinity_ev	3.395
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-7.191
PM7_Electronigativity_ev	7.191
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	6.811180321390938
OPENEYE_Name	[(1~{S})-2-[2-methoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium
SMILES	c1ccc(cc1)CCCc2ccc(c(c2)OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc(CCCc2ccccc2)ccc1C[C@@H]([NH3+])C
InChI	1/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/p+1/fC19H26NO/h20H/q+1
InChI_3D	1S/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,18,4,5,15,16,6,7,17,8,19,9,10,11,12,20,21/E:(4,5)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s10;s11;s15s16;s13s17;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,5.8757,0;-3.2513,5.8801,0;-2.2539,4.1406,0;0,2.0104,0;-1.75,5.0104,0;-3.7552,5.0103,0;-3.259,4.1361,0;-7.5051,5.0268,0;-4.7603,3.2723,0;0,3.0104,0;0,5.0104,0;-5.5051,5.018,0;0,4.0104,0;-6.5051,5.0224,0;-6.5007,6.0224,0;-3.7603,3.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,6.3084,0;-3.5,6.3138,0;-2.0032,3.708,0;-7.5073,4.5268,0;-7.5029,5.5268,0;-8.0051,5.029,0;-4.7595,3.7723,0;-4.761,2.7723,0;-5.2603,3.273,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;0,5.5104,0;-5.5073,4.518,0;-5.5029,5.518,0;.5,4.0104,0;-.5,4.0104,0;-6.5073,4.5224,0;-7.0007,6.0246,0;-6.0007,6.0202,0;-6.4985,6.5224,0;
Duplicates	CHEMBL105381_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p7.sdf