CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100534_s0_p7 (551)

Formula C₂₅H₂₈NO₅

MW 422.5

InChIKey UVEKKXRFQCNLQE-ISJBAJSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 3.2273

PSA 62.76

MR 119.276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.15275

PM7_Total_Energy_ev -5103.09446

PM7_Electronic_Energy_ev -47233.11404

PM7_Dipole_Debye 7.16886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.519

PM7_LUMO_Energy_ev -3.235

PM7_COSMO_Area_square_ang 411.36

PM7_COSMO_Volue_cubic_ang 512.92

PM7_Electron_Affinity_ev 3.235

PM7_Ionization_Energy_ev 11.519

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -7.377

PM7_Electronigativity_ev 7.377

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 6.569305770159343

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

SMILES c1ccc(cc1)C2C(Oc3ccccc3O2)C[NH2+]CCOc4c(cccc4OC)OC

Canonical_SMILES COc1cccc(c1OCC[NH2+]C[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/p+1/fC25H28NO5/h26H/q+1

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/p+1/t23-,24-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:4.7599,3.5357,0;5.4049,2.7715,0;3.7745,3.365,0;;0,-1.0057,0;10.3344,-2.4389,0;5.061,1.8269,0;3.4307,2.4204,0;.8679,.5078,0;.8679,-1.5035,0;9.3501,-2.6158,0;10.6788,-1.5001,0;4.0722,1.6466,0;1.7358,0,0;1.7371,-1.0057,0;8.7037,-1.846,0;10.0324,-.7303,0;9.0416,-.8993,0;3.4735,.0022,0;3.4748,-1.0035,0;7.3806,-2.9637,0;11.3621,.3796,0;4.4595,-.8295,0;6.429,-.4815,0;7.4138,-.3075,0;5.4443,-.6555,0;2.6012,.5067,0;2.6038,-1.5046,0;7.7195,-2.0229,0;10.3769,.2085,0;8.3985,-.1335,0;4.9309,4.0056,0;5.8971,2.859,0;3.4537,3.7485,0;-.4337,.2487,0;-.4327,-1.2563,0;10.6559,-2.8218,0;5.3835,1.4448,0;2.938,2.3351,0;.8679,1.0078,0;.8677,-2.0035,0;9.18,-3.0859,0;11.1713,-1.4138,0;3.966,-.0843,0;3.6455,-1.4734,0;7.851,-3.1332,0;6.9102,-2.7943,0;7.2111,-3.4341,0;11.4477,-.113,0;11.2766,.8722,0;11.8548,.4651,0;4.5465,-1.3219,0;4.3725,-.3371,0;6.516,-.9739,0;6.342,.0109,0;7.3268,.1849,0;7.5008,-.7999,0;5.5313,-1.1479,0;5.3573,-.1631,0;

Duplicates CHEMBL100534_s0_p7;CHEMBL287935_p7;CHEMBL297106_p7;CHEMBL2111605_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p7.sdf

Formula	C₂₅H₂₈NO₅
MW	422.5
InChIKey	UVEKKXRFQCNLQE-ISJBAJSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	3.2273
PSA	62.76
MR	119.276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.15275
PM7_Total_Energy_ev	-5103.09446
PM7_Electronic_Energy_ev	-47233.11404
PM7_Dipole_Debye	7.16886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.519
PM7_LUMO_Energy_ev	-3.235
PM7_COSMO_Area_square_ang	411.36
PM7_COSMO_Volue_cubic_ang	512.92
PM7_Electron_Affinity_ev	3.235
PM7_Ionization_Energy_ev	11.519
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-7.377
PM7_Electronigativity_ev	7.377
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	6.569305770159343
OPENEYE_Name	2-(2,6-dimethoxyphenoxy)ethyl-[[(2~{R},3~{R})-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ammonium
SMILES	c1ccc(cc1)C2C(Oc3ccccc3O2)C[NH2+]CCOc4c(cccc4OC)OC
Canonical_SMILES	COc1cccc(c1OCC[NH2+]C[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/p+1/fC25H28NO5/h26H/q+1
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/p+1/t23-,24-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:4.7599,3.5357,0;5.4049,2.7715,0;3.7745,3.365,0;;0,-1.0057,0;10.3344,-2.4389,0;5.061,1.8269,0;3.4307,2.4204,0;.8679,.5078,0;.8679,-1.5035,0;9.3501,-2.6158,0;10.6788,-1.5001,0;4.0722,1.6466,0;1.7358,0,0;1.7371,-1.0057,0;8.7037,-1.846,0;10.0324,-.7303,0;9.0416,-.8993,0;3.4735,.0022,0;3.4748,-1.0035,0;7.3806,-2.9637,0;11.3621,.3796,0;4.4595,-.8295,0;6.429,-.4815,0;7.4138,-.3075,0;5.4443,-.6555,0;2.6012,.5067,0;2.6038,-1.5046,0;7.7195,-2.0229,0;10.3769,.2085,0;8.3985,-.1335,0;4.9309,4.0056,0;5.8971,2.859,0;3.4537,3.7485,0;-.4337,.2487,0;-.4327,-1.2563,0;10.6559,-2.8218,0;5.3835,1.4448,0;2.938,2.3351,0;.8679,1.0078,0;.8677,-2.0035,0;9.18,-3.0859,0;11.1713,-1.4138,0;3.966,-.0843,0;3.6455,-1.4734,0;7.851,-3.1332,0;6.9102,-2.7943,0;7.2111,-3.4341,0;11.4477,-.113,0;11.2766,.8722,0;11.8548,.4651,0;4.5465,-1.3219,0;4.3725,-.3371,0;6.516,-.9739,0;6.342,.0109,0;7.3268,.1849,0;7.5008,-.7999,0;5.5313,-1.1479,0;5.3573,-.1631,0;
Duplicates	CHEMBL100534_s0_p7;CHEMBL287935_p7;CHEMBL297106_p7;CHEMBL2111605_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100534_s0_p7.sdf