CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104102_s0_p7 (4241)

Formula C₂₁H₃₀NO₃

MW 344.47

InChIKey QQVQBSXATXKAAM-NTTRLOFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.0606

PSA 55.33

MR 103.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.97979

PM7_Total_Energy_ev -4049.61954

PM7_Electronic_Energy_ev -32910.90857

PM7_Dipole_Debye 28.74564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev -3.388

PM7_COSMO_Area_square_ang 400.01

PM7_COSMO_Volue_cubic_ang 454.87

PM7_Electron_Affinity_ev 3.388

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -6.7675

PM7_Electronigativity_ev 6.7675

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 6.776010689451102

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

SMILES c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)[NH3+])OC)OC

Canonical_SMILES COc1cc(C[C@@H]([NH3+])C)c(cc1CCCc1ccc(cc1)OC)OC

InChI 1/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3/p+1/fC21H30NO3/h22H/q+1

InChI_3D 1S/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,15,16,20,17,18,1,2,3,4,19,5,6,21,7,8,9,10,11,12,22,23,24,25/E:(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;d6s8;s5d9;;;;;s7;s8;s9;s17s18;s13s19;s21;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8698,-4.5039,0;-.8697,-5.5013,0;;0,-4,0;.0001,-6.0052,0;0,2.0104,0;-.8653,-4.5013,0;.8743,-5.509,0;-.0131,-9.0051,0;-.866,3.5104,0;-2.3781,-2.6241,0;2.3871,-7.3862,0;0,-1,0;0,-3,0;-.0043,-7.0051,0;0,-2,0;-.0087,-8.0051,0;-1.0087,-8.0007,0;0,3.0104,0;-2.3796,-3.6241,0;2.3885,-6.3862,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3024,-4.2532,0;-1.3034,-5.75,0;.4869,-9.0073,0;-.5131,-9.0029,0;-.0153,-9.5051,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.8781,-2.6248,0;-2.8781,-2.6233,0;-2.3774,-2.1241,0;1.8871,-7.3855,0;2.8871,-7.3869,0;2.3864,-7.8862,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.4957,-7.0073,0;-.5043,-7.0029,0;.5,-2,0;-.5,-2,0;.4913,-8.0073,0;-1.0109,-8.5007,0;-1.0065,-7.5007,0;-1.5087,-7.9985,0;

Duplicates CHEMBL104102_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p7.sdf

Formula	C₂₁H₃₀NO₃
MW	344.47
InChIKey	QQVQBSXATXKAAM-NTTRLOFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.0606
PSA	55.33
MR	103.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.97979
PM7_Total_Energy_ev	-4049.61954
PM7_Electronic_Energy_ev	-32910.90857
PM7_Dipole_Debye	28.74564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	-3.388
PM7_COSMO_Area_square_ang	400.01
PM7_COSMO_Volue_cubic_ang	454.87
PM7_Electron_Affinity_ev	3.388
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-6.7675
PM7_Electronigativity_ev	6.7675
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	6.776010689451102
OPENEYE_Name	[(1~{S})-2-[2,5-dimethoxy-4-[3-(4-methoxyphenyl)propyl]phenyl]-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)[NH3+])OC)OC
Canonical_SMILES	COc1cc(C[C@@H]([NH3+])C)c(cc1CCCc1ccc(cc1)OC)OC
InChI	1/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3/p+1/fC21H30NO3/h22H/q+1
InChI_3D	1S/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,16,20,17,18,1,2,3,4,19,5,6,21,7,8,9,10,11,12,22,23,24,25/E:(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;d6s8;s5d9;;;;;s7;s8;s9;s17s18;s13s19;s21;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8698,-4.5039,0;-.8697,-5.5013,0;;0,-4,0;.0001,-6.0052,0;0,2.0104,0;-.8653,-4.5013,0;.8743,-5.509,0;-.0131,-9.0051,0;-.866,3.5104,0;-2.3781,-2.6241,0;2.3871,-7.3862,0;0,-1,0;0,-3,0;-.0043,-7.0051,0;0,-2,0;-.0087,-8.0051,0;-1.0087,-8.0007,0;0,3.0104,0;-2.3796,-3.6241,0;2.3885,-6.3862,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3024,-4.2532,0;-1.3034,-5.75,0;.4869,-9.0073,0;-.5131,-9.0029,0;-.0153,-9.5051,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.8781,-2.6248,0;-2.8781,-2.6233,0;-2.3774,-2.1241,0;1.8871,-7.3855,0;2.8871,-7.3869,0;2.3864,-7.8862,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.4957,-7.0073,0;-.5043,-7.0029,0;.5,-2,0;-.5,-2,0;.4913,-8.0073,0;-1.0109,-8.5007,0;-1.0065,-7.5007,0;-1.5087,-7.9985,0;
Duplicates	CHEMBL104102_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p7.sdf