CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103028_p7 (3140)

Formula C₁₈H₂₄NO₂

MW 286.39

InChIKey YIMMOGDNQSRZTF-MKHUOFSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

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 3.08

logP 2.2734

PSA 46.1

MR 87.4241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.96237

PM7_Total_Energy_ev -3304.54948

PM7_Electronic_Energy_ev -25757.52038

PM7_Dipole_Debye 22.09365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.138

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 321.89

PM7_COSMO_Volue_cubic_ang 375.19

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 11.138

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 7.267902764823451

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

SMILES c1ccc(cc1)CCc2cc(c(cc2OC)CC[NH3+])OC

Canonical_SMILES COc1cc(CC[NH3+])c(cc1CCc1ccccc1)OC

InChI 1/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3/p+1/fC18H24NO2/h19H/q+1

InChI_3D 1S/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,15,16,17,18,6,7,8,9,10,11,12,19,20,21/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9s15;s10;s17;s18;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;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5039,3.8802,0;-3.5013,2.1407,0;0,2.0104,0;-2,3.0104,0;-4.0052,3.0105,0;-2.5013,2.1451,0;-3.509,3.8847,0;-2.4988,.413,0;-5.0103,4.7485,0;0,3.0104,0;-1,3.0104,0;-5.7551,3.0028,0;-6.7551,2.9984,0;-7.7551,2.994,0;-2,1.2798,0;-4.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2532,4.3128,0;-3.75,1.707,0;-2.9321,.6624,0;-2.0654,.1637,0;-2.7481,-.0204,0;-5.0095,4.2485,0;-5.5103,4.7478,0;-5.011,5.2485,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-5.7529,2.5028,0;-5.7573,3.5028,0;-6.7529,2.4984,0;-6.7573,3.4984,0;-7.7529,2.494,0;-7.7573,3.494,0;-8.2551,2.9918,0;

Duplicates CHEMBL103028_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p7.sdf

Formula	C₁₈H₂₄NO₂
MW	286.39
InChIKey	YIMMOGDNQSRZTF-MKHUOFSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
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	3.08
logP	2.2734
PSA	46.1
MR	87.4241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.96237
PM7_Total_Energy_ev	-3304.54948
PM7_Electronic_Energy_ev	-25757.52038
PM7_Dipole_Debye	22.09365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.138
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	321.89
PM7_COSMO_Volue_cubic_ang	375.19
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	11.138
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	7.267902764823451
OPENEYE_Name	2-[2,5-dimethoxy-4-(2-phenylethyl)phenyl]ethylammonium
SMILES	c1ccc(cc1)CCc2cc(c(cc2OC)CC[NH3+])OC
Canonical_SMILES	COc1cc(CC[NH3+])c(cc1CCc1ccccc1)OC
InChI	1/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3/p+1/fC18H24NO2/h19H/q+1
InChI_3D	1S/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,15,16,17,18,6,7,8,9,10,11,12,19,20,21/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9s15;s10;s17;s18;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;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5039,3.8802,0;-3.5013,2.1407,0;0,2.0104,0;-2,3.0104,0;-4.0052,3.0105,0;-2.5013,2.1451,0;-3.509,3.8847,0;-2.4988,.413,0;-5.0103,4.7485,0;0,3.0104,0;-1,3.0104,0;-5.7551,3.0028,0;-6.7551,2.9984,0;-7.7551,2.994,0;-2,1.2798,0;-4.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2532,4.3128,0;-3.75,1.707,0;-2.9321,.6624,0;-2.0654,.1637,0;-2.7481,-.0204,0;-5.0095,4.2485,0;-5.5103,4.7478,0;-5.011,5.2485,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-5.7529,2.5028,0;-5.7573,3.5028,0;-6.7529,2.4984,0;-6.7573,3.4984,0;-7.7529,2.494,0;-7.7573,3.494,0;-8.2551,2.9918,0;
Duplicates	CHEMBL103028_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p7.sdf