CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100534_s0_p0 (550)

Formula C₂₅H₂₇NO₅

MW 421.49

InChIKey UVEKKXRFQCNLQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.6444

PSA 58.18

MR 118.019

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.78449

PM7_Total_Energy_ev -5095.21733

PM7_Electronic_Energy_ev -46030.59889

PM7_Dipole_Debye 1.10996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 415.1

PM7_COSMO_Volue_cubic_ang 517.28

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.129884457142857

OPENEYE_Name 2-(2,6-dimethoxyphenoxy)-~{N}-[[(2~{R},3~{R})-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine

SMILES c1ccc(cc1)C2C(Oc3ccccc3O2)CNCCOc4c(cccc4OC)OC

Canonical_SMILES COc1cccc(c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1)OC

InChI 1/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3

InChI_3D 1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3/t23-,24-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,5,4,6,7,8,10,9,11,12,24,25,23,13,15,14,16,17,20,19,18,26,29,30,31,28,27/E:(1,2)(4,5)(9,10)(13,14)(21,22)(27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;d7s8;d9;d10s14;s11;d12;d16s17;s13;s19;;;s20;;s24;s23s24;s14s19;s15s20;s16s21;s17s22;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:4.7599,3.5357,0;5.4049,2.7715,0;3.7745,3.365,0;;0,-1.0057,0;11.0765,-2.2987,0;5.061,1.8269,0;3.4307,2.4204,0;.8679,.5078,0;.8679,-1.5035,0;10.4357,-1.531,0;10.7375,-3.2395,0;4.0722,1.6466,0;1.7358,0,0;1.7371,-1.0057,0;9.4458,-1.7059,0;9.7477,-3.4144,0;9.0968,-2.6485,0;3.4735,.0022,0;3.4748,-1.0035,0;9.1495,.0006,0;8.4245,-4.5321,0;5.1981,-.699,0;6.8259,-1.2908,0;7.469,-2.0566,0;6.1829,-.525,0;2.6012,.5067,0;2.6038,-1.5046,0;8.805,-.9382,0;9.4088,-4.3552,0;8.112,-2.8225,0;4.9309,4.0056,0;5.8971,2.859,0;3.4537,3.7485,0;-.4337,.2487,0;-.4327,-1.2563,0;11.5689,-2.2117,0;5.3835,1.4448,0;2.938,2.3351,0;.8679,1.0078,0;.8677,-2.0035,0;10.6072,-1.0613,0;11.0596,-3.6219,0;3.966,-.0843,0;3.6455,-1.4734,0;9.6189,-.1716,0;8.6801,.1729,0;9.3217,.47,0;8.3361,-4.04,0;8.513,-5.0242,0;7.9324,-4.6206,0;5.1111,-.2066,0;5.2851,-1.1914,0;7.2088,-.9693,0;6.443,-1.6124,0;7.0861,-2.3782,0;7.8519,-1.7351,0;6.3537,-.0551,0;

Duplicates CHEMBL100534_s0_p0;CHEMBL287935_p0;CHEMBL297106_p0;CHEMBL2111605_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p0.sdf

Formula	C₂₅H₂₇NO₅
MW	421.49
InChIKey	UVEKKXRFQCNLQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.6444
PSA	58.18
MR	118.019
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.78449
PM7_Total_Energy_ev	-5095.21733
PM7_Electronic_Energy_ev	-46030.59889
PM7_Dipole_Debye	1.10996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	415.1
PM7_COSMO_Volue_cubic_ang	517.28
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.129884457142857
OPENEYE_Name	2-(2,6-dimethoxyphenoxy)-~{N}-[[(2~{R},3~{R})-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine
SMILES	c1ccc(cc1)C2C(Oc3ccccc3O2)CNCCOc4c(cccc4OC)OC
Canonical_SMILES	COc1cccc(c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1)OC
InChI	1/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
InChI_3D	1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3/t23-,24-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,5,4,6,7,8,10,9,11,12,24,25,23,13,15,14,16,17,20,19,18,26,29,30,31,28,27/E:(1,2)(4,5)(9,10)(13,14)(21,22)(27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;d7s8;d9;d10s14;s11;d12;d16s17;s13;s19;;;s20;;s24;s23s24;s14s19;s15s20;s16s21;s17s22;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:4.7599,3.5357,0;5.4049,2.7715,0;3.7745,3.365,0;;0,-1.0057,0;11.0765,-2.2987,0;5.061,1.8269,0;3.4307,2.4204,0;.8679,.5078,0;.8679,-1.5035,0;10.4357,-1.531,0;10.7375,-3.2395,0;4.0722,1.6466,0;1.7358,0,0;1.7371,-1.0057,0;9.4458,-1.7059,0;9.7477,-3.4144,0;9.0968,-2.6485,0;3.4735,.0022,0;3.4748,-1.0035,0;9.1495,.0006,0;8.4245,-4.5321,0;5.1981,-.699,0;6.8259,-1.2908,0;7.469,-2.0566,0;6.1829,-.525,0;2.6012,.5067,0;2.6038,-1.5046,0;8.805,-.9382,0;9.4088,-4.3552,0;8.112,-2.8225,0;4.9309,4.0056,0;5.8971,2.859,0;3.4537,3.7485,0;-.4337,.2487,0;-.4327,-1.2563,0;11.5689,-2.2117,0;5.3835,1.4448,0;2.938,2.3351,0;.8679,1.0078,0;.8677,-2.0035,0;10.6072,-1.0613,0;11.0596,-3.6219,0;3.966,-.0843,0;3.6455,-1.4734,0;9.6189,-.1716,0;8.6801,.1729,0;9.3217,.47,0;8.3361,-4.04,0;8.513,-5.0242,0;7.9324,-4.6206,0;5.1111,-.2066,0;5.2851,-1.1914,0;7.2088,-.9693,0;6.443,-1.6124,0;7.0861,-2.3782,0;7.8519,-1.7351,0;6.3537,-.0551,0;
Duplicates	CHEMBL100534_s0_p0;CHEMBL287935_p0;CHEMBL297106_p0;CHEMBL2111605_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p0.sdf