CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109021_s0_p7 (9669)

Formula C₂₀H₂₇N₂O₃

MW 343.44

InChIKey JFTZSLBDMSEFNY-OZVZAGPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 1.7721

PSA 47.54

MR 103.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.6179

PM7_Total_Energy_ev -4071.39127

PM7_Electronic_Energy_ev -31273.57544

PM7_Dipole_Debye 3.39478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.516

PM7_LUMO_Energy_ev -3.847

PM7_COSMO_Area_square_ang 393.52

PM7_COSMO_Volue_cubic_ang 428.37

PM7_Electron_Affinity_ev 3.847

PM7_Ionization_Energy_ev 10.516

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -7.1815

PM7_Electronigativity_ev 7.1815

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 7.733384652871495

OPENEYE_Name 2-(3,4-dimethoxyphenyl)ethyl-[[(2~{S},4~{R})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]ammonium

SMILES c1ccc2c(c1)N(CC(O2)C[NH2+]CCc3ccc(c(c3)OC)OC)C

Canonical_SMILES COc1cc(ccc1OC)CC[NH2+]C[C@H]1CN(C)c2c(O1)cccc2

InChI 1/C20H26N2O3/c1-22-14-16(25-18-7-5-4-6-17(18)22)13-21-11-10-15-8-9-19(23-2)20(12-15)24-3/h4-9,12,16,21H,10-11,13-14H2,1-3H3/p+1/fC20H27N2O3/h21H/q+1

InChI_3D 1S/C20H26N2O3/c1-22-14-16(25-18-7-5-4-6-17(18)22)13-21-11-10-15-8-9-19(23-2)20(12-15)24-3/h4-9,12,16,21H,10-11,13-14H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,4,5,3,6,18,20,7,19,13,8,14,9,10,11,12,22,21,24,25,23/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;;s8;s14;s18;s9s13s15;s19s20;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:;0,1.0056,0;6.4248,6.5862,0;.8679,-.4977,0;.8679,1.5135,0;6.7709,7.5244,0;4.7952,7.1821,0;5.4402,6.4111,0;1.7371,0,0;1.7358,1.0056,0;6.1259,8.2954,0;5.1348,8.1281,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;7.4576,9.4028,0;3.5081,8.7229,0;5.0982,5.4714,0;4.0721,2.6524,0;4.7561,4.5317,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4721,9.2335,0;4.4931,8.8951,0;-.4326,-.2506,0;-.4337,1.2543,0;6.7456,6.2027,0;.8677,-.9977,0;.8679,2.0135,0;7.2636,7.6098,0;4.3029,7.0945,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;7.5423,8.9101,0;7.373,9.8956,0;7.9504,9.4875,0;3.5942,8.2304,0;3.422,9.2154,0;3.0155,8.6368,0;5.568,5.3004,0;4.6283,5.6424,0;4.5419,2.4813,0;3.6022,2.8234,0;5.226,4.3607,0;4.2863,4.7027,0;3.9442,3.7631,0;4.8839,3.421,0;

Duplicates CHEMBL109021_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p7.sdf

Formula	C₂₀H₂₇N₂O₃
MW	343.44
InChIKey	JFTZSLBDMSEFNY-OZVZAGPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	1.7721
PSA	47.54
MR	103.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.6179
PM7_Total_Energy_ev	-4071.39127
PM7_Electronic_Energy_ev	-31273.57544
PM7_Dipole_Debye	3.39478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.516
PM7_LUMO_Energy_ev	-3.847
PM7_COSMO_Area_square_ang	393.52
PM7_COSMO_Volue_cubic_ang	428.37
PM7_Electron_Affinity_ev	3.847
PM7_Ionization_Energy_ev	10.516
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-7.1815
PM7_Electronigativity_ev	7.1815
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	7.733384652871495
OPENEYE_Name	2-(3,4-dimethoxyphenyl)ethyl-[[(2~{S},4~{R})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]ammonium
SMILES	c1ccc2c(c1)N(CC(O2)C[NH2+]CCc3ccc(c(c3)OC)OC)C
Canonical_SMILES	COc1cc(ccc1OC)CC[NH2+]C[C@H]1CN(C)c2c(O1)cccc2
InChI	1/C20H26N2O3/c1-22-14-16(25-18-7-5-4-6-17(18)22)13-21-11-10-15-8-9-19(23-2)20(12-15)24-3/h4-9,12,16,21H,10-11,13-14H2,1-3H3/p+1/fC20H27N2O3/h21H/q+1
InChI_3D	1S/C20H26N2O3/c1-22-14-16(25-18-7-5-4-6-17(18)22)13-21-11-10-15-8-9-19(23-2)20(12-15)24-3/h4-9,12,16,21H,10-11,13-14H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,4,5,3,6,18,20,7,19,13,8,14,9,10,11,12,22,21,24,25,23/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;;s8;s14;s18;s9s13s15;s19s20;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:;0,1.0056,0;6.4248,6.5862,0;.8679,-.4977,0;.8679,1.5135,0;6.7709,7.5244,0;4.7952,7.1821,0;5.4402,6.4111,0;1.7371,0,0;1.7358,1.0056,0;6.1259,8.2954,0;5.1348,8.1281,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;7.4576,9.4028,0;3.5081,8.7229,0;5.0982,5.4714,0;4.0721,2.6524,0;4.7561,4.5317,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;6.4721,9.2335,0;4.4931,8.8951,0;-.4326,-.2506,0;-.4337,1.2543,0;6.7456,6.2027,0;.8677,-.9977,0;.8679,2.0135,0;7.2636,7.6098,0;4.3029,7.0945,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;7.5423,8.9101,0;7.373,9.8956,0;7.9504,9.4875,0;3.5942,8.2304,0;3.422,9.2154,0;3.0155,8.6368,0;5.568,5.3004,0;4.6283,5.6424,0;4.5419,2.4813,0;3.6022,2.8234,0;5.226,4.3607,0;4.2863,4.7027,0;3.9442,3.7631,0;4.8839,3.421,0;
Duplicates	CHEMBL109021_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p7.sdf