CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109021_s0_p0 (9668)

Formula C₂₀H₂₆N₂O₃

MW 342.44

InChIKey JFTZSLBDMSEFNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.1892

PSA 42.96

MR 102.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.20151

PM7_Total_Energy_ev -4064.26782

PM7_Electronic_Energy_ev -30914.38011

PM7_Dipole_Debye 2.3455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.702

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 394.11

PM7_COSMO_Volue_cubic_ang 425.33

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 7.702

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -3.7915

PM7_Electronigativity_ev 3.7915

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 1.838060638025828

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

SMILES c1ccc2c(c1)N(CC(O2)CNCCc3ccc(c(c3)OC)OC)C

Canonical_SMILES COc1cc(CCNC[C@H]2CN(C)c3c(O2)cccc3)ccc1OC

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

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/t16-/m0/s1

AuxInfo 1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0056,0;2.8264,6.8304,0;.8679,-.4977,0;.8679,1.5135,0;2.187,7.5993,0;1.4956,5.7171,0;2.4858,5.8902,0;1.7371,0,0;1.7358,1.0056,0;1.1968,7.4262,0;.8461,6.4842,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;.9036,9.1332,0;-.7806,7.079,0;3.1285,5.1241,0;4.0721,2.6524,0;3.7713,4.3581,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;.5574,8.1951,0;-.139,6.312,0;-.4326,-.2506,0;-.4337,1.2543,0;3.319,6.9165,0;.8677,-.9977,0;.8679,2.0135,0;2.3594,8.0686,0;1.3253,5.247,0;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;1.3727,8.9602,0;.4345,9.3063,0;1.0767,9.6023,0;-.3972,7.3998,0;-1.1641,6.7582,0;-1.1015,7.4625,0;2.7455,4.8028,0;3.5116,5.4455,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1543,4.6795,0;3.3883,4.0367,0;4.9065,3.6789,0;

Duplicates CHEMBL109021_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p0.sdf

Formula	C₂₀H₂₆N₂O₃
MW	342.44
InChIKey	JFTZSLBDMSEFNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.1892
PSA	42.96
MR	102.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.20151
PM7_Total_Energy_ev	-4064.26782
PM7_Electronic_Energy_ev	-30914.38011
PM7_Dipole_Debye	2.3455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.702
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	394.11
PM7_COSMO_Volue_cubic_ang	425.33
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	7.702
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-3.7915
PM7_Electronigativity_ev	3.7915
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	1.838060638025828
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-[[(2~{S},4~{R})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]ethanamine
SMILES	c1ccc2c(c1)N(CC(O2)CNCCc3ccc(c(c3)OC)OC)C
Canonical_SMILES	COc1cc(CCNC[C@H]2CN(C)c3c(O2)cccc3)ccc1OC
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
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/t16-/m0/s1
AuxInfo	1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0056,0;2.8264,6.8304,0;.8679,-.4977,0;.8679,1.5135,0;2.187,7.5993,0;1.4956,5.7171,0;2.4858,5.8902,0;1.7371,0,0;1.7358,1.0056,0;1.1968,7.4262,0;.8461,6.4842,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;.9036,9.1332,0;-.7806,7.079,0;3.1285,5.1241,0;4.0721,2.6524,0;3.7713,4.3581,0;2.6038,-.4989,0;4.4141,3.592,0;2.6012,1.5123,0;.5574,8.1951,0;-.139,6.312,0;-.4326,-.2506,0;-.4337,1.2543,0;3.319,6.9165,0;.8677,-.9977,0;.8679,2.0135,0;2.3594,8.0686,0;1.3253,5.247,0;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;1.3727,8.9602,0;.4345,9.3063,0;1.0767,9.6023,0;-.3972,7.3998,0;-1.1641,6.7582,0;-1.1015,7.4625,0;2.7455,4.8028,0;3.5116,5.4455,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1543,4.6795,0;3.3883,4.0367,0;4.9065,3.6789,0;
Duplicates	CHEMBL109021_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109021_s0_p0.sdf