CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105152_s0_p7 (5354)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey AKYIEPLSCWRCPO-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 126.38004

PM7_Total_Energy_ev -3159.7001

PM7_Electronic_Energy_ev -24246.30379

PM7_Dipole_Debye 28.17579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.87

PM7_LUMO_Energy_ev -3.688

PM7_COSMO_Area_square_ang 345.08

PM7_COSMO_Volue_cubic_ang 391.53

PM7_Electron_Affinity_ev 3.688

PM7_Ionization_Energy_ev 10.87

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -7.279

PM7_Electronigativity_ev 7.279

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 7.377310080757449

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

SMILES c1ccc(cc1)CCCc2ccc(cc2OC)CC(C)[NH3+]

Canonical_SMILES COc1cc(ccc1CCCc1ccccc1)C[C@@H]([NH3+])C

InChI 1/C19H25NO/c1-15(20)13-17-11-12-18(19(14-17)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)13-17-11-12-18(19(14-17)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:13,14,1,2,3,18,4,5,15,17,6,7,16,8,19,9,10,11,12,20,21/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;s15s17;s13s16;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;-4.5001,3.8825,0;-3.5,3.8824,0;-4.5051,2.1473,0;0,2.0104,0;-5.0051,3.0193,0;-3,3.0104,0;-3.5,2.1384,0;-8.0051,3.0325,0;-3.5051,.4064,0;0,3.0104,0;-6.0051,3.0237,0;-2,3.0104,0;-1,3.0104,0;-7.0051,3.0281,0;-7.0007,4.0281,0;-3.0026,1.2709,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7488,4.3162,0;-3.2494,4.315,0;-4.7577,1.7158,0;-8.0073,2.5326,0;-8.0029,3.5325,0;-8.5051,3.0347,0;-3.9374,.6577,0;-3.0728,.1551,0;-3.7564,-.0259,0;0,3.5104,0;.5,3.0104,0;-6.0029,3.5237,0;-6.0073,2.5238,0;-2,3.5104,0;-2,2.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0073,2.5282,0;-7.5007,4.0303,0;-6.5007,4.0259,0;-6.9985,4.5281,0;

Duplicates CHEMBL105152_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p7.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	AKYIEPLSCWRCPO-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	126.38004
PM7_Total_Energy_ev	-3159.7001
PM7_Electronic_Energy_ev	-24246.30379
PM7_Dipole_Debye	28.17579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.87
PM7_LUMO_Energy_ev	-3.688
PM7_COSMO_Area_square_ang	345.08
PM7_COSMO_Volue_cubic_ang	391.53
PM7_Electron_Affinity_ev	3.688
PM7_Ionization_Energy_ev	10.87
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-7.279
PM7_Electronigativity_ev	7.279
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	7.377310080757449
OPENEYE_Name	[(1~{S})-2-[3-methoxy-4-(3-phenylpropyl)phenyl]-1-methyl-ethyl]ammonium
SMILES	c1ccc(cc1)CCCc2ccc(cc2OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc(ccc1CCCc1ccccc1)C[C@@H]([NH3+])C
InChI	1/C19H25NO/c1-15(20)13-17-11-12-18(19(14-17)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)13-17-11-12-18(19(14-17)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:13,14,1,2,3,18,4,5,15,17,6,7,16,8,19,9,10,11,12,20,21/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;s15s17;s13s16;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;-4.5001,3.8825,0;-3.5,3.8824,0;-4.5051,2.1473,0;0,2.0104,0;-5.0051,3.0193,0;-3,3.0104,0;-3.5,2.1384,0;-8.0051,3.0325,0;-3.5051,.4064,0;0,3.0104,0;-6.0051,3.0237,0;-2,3.0104,0;-1,3.0104,0;-7.0051,3.0281,0;-7.0007,4.0281,0;-3.0026,1.2709,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7488,4.3162,0;-3.2494,4.315,0;-4.7577,1.7158,0;-8.0073,2.5326,0;-8.0029,3.5325,0;-8.5051,3.0347,0;-3.9374,.6577,0;-3.0728,.1551,0;-3.7564,-.0259,0;0,3.5104,0;.5,3.0104,0;-6.0029,3.5237,0;-6.0073,2.5238,0;-2,3.5104,0;-2,2.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0073,2.5282,0;-7.5007,4.0303,0;-6.5007,4.0259,0;-6.9985,4.5281,0;
Duplicates	CHEMBL105152_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p7.sdf