CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102274_p7 (2421)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey UCMBNCAZQUWZLT-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 3.57

logP 2.6635

PSA 46.1

MR 92.2311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.92962

PM7_Total_Energy_ev -3454.54625

PM7_Electronic_Energy_ev -26827.30897

PM7_Dipole_Debye 24.29776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.984

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 359.54

PM7_COSMO_Volue_cubic_ang 398.59

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 10.984

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -7.306

PM7_Electronigativity_ev 7.306

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 7.256339858618815

OPENEYE_Name 2-[2,5-dimethoxy-4-(3-phenylpropyl)phenyl]ethylammonium

SMILES c1ccc(cc1)CCCc2cc(c(cc2OC)CC[NH3+])OC

Canonical_SMILES COc1cc(CC[NH3+])c(cc1CCCc1ccccc1)OC

InChI 1/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,18,4,5,15,16,17,19,6,7,8,9,10,11,12,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9;s10;s15s16;s17;s19;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8698,6.5143,0;.8697,7.5117,0;0,2.0104,0;0,6.0104,0;-.0001,8.0156,0;.8653,6.5117,0;-.8743,7.5194,0;2.3781,4.6345,0;-2.6063,7.5219,0;0,3.0104,0;0,5.0104,0;.0043,9.0155,0;0,4.0104,0;.0087,10.0155,0;.0131,11.0155,0;2.3796,5.6345,0;-1.7396,8.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3024,6.2636,0;1.3034,7.7604,0;1.8781,4.6352,0;2.8781,4.6337,0;2.3774,4.1345,0;-2.8557,7.9553,0;-2.357,7.0885,0;-3.0397,7.2725,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5043,9.0133,0;-.4957,9.0177,0;.5,4.0104,0;-.5,4.0104,0;.5087,10.0133,0;-.4913,10.0177,0;.5131,11.0133,0;-.4869,11.0177,0;.0153,11.5155,0;

Duplicates CHEMBL102274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	UCMBNCAZQUWZLT-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	3.57
logP	2.6635
PSA	46.1
MR	92.2311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.92962
PM7_Total_Energy_ev	-3454.54625
PM7_Electronic_Energy_ev	-26827.30897
PM7_Dipole_Debye	24.29776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.984
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	359.54
PM7_COSMO_Volue_cubic_ang	398.59
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	10.984
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-7.306
PM7_Electronigativity_ev	7.306
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	7.256339858618815
OPENEYE_Name	2-[2,5-dimethoxy-4-(3-phenylpropyl)phenyl]ethylammonium
SMILES	c1ccc(cc1)CCCc2cc(c(cc2OC)CC[NH3+])OC
Canonical_SMILES	COc1cc(CC[NH3+])c(cc1CCCc1ccccc1)OC
InChI	1/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,18,4,5,15,16,17,19,6,7,8,9,10,11,12,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9;s10;s15s16;s17;s19;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8698,6.5143,0;.8697,7.5117,0;0,2.0104,0;0,6.0104,0;-.0001,8.0156,0;.8653,6.5117,0;-.8743,7.5194,0;2.3781,4.6345,0;-2.6063,7.5219,0;0,3.0104,0;0,5.0104,0;.0043,9.0155,0;0,4.0104,0;.0087,10.0155,0;.0131,11.0155,0;2.3796,5.6345,0;-1.7396,8.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3024,6.2636,0;1.3034,7.7604,0;1.8781,4.6352,0;2.8781,4.6337,0;2.3774,4.1345,0;-2.8557,7.9553,0;-2.357,7.0885,0;-3.0397,7.2725,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5043,9.0133,0;-.4957,9.0177,0;.5,4.0104,0;-.5,4.0104,0;.5087,10.0133,0;-.4913,10.0177,0;.5131,11.0133,0;-.4869,11.0177,0;.0153,11.5155,0;
Duplicates	CHEMBL102274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p7.sdf