CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104844_s0_p7 (5042)

Formula C₂₀H₂₅ClNO₄

MW 378.87

InChIKey WWEFPSSKHDNPPF-SLWHQCDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

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 3.81

logP 3.7891

PSA 41.36

MR 106.195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.90185

PM7_Total_Energy_ev -4420.19565

PM7_Electronic_Energy_ev -37120.25684

PM7_Dipole_Debye 10.61261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.307

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 374.42

PM7_COSMO_Volue_cubic_ang 462.98

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 11.307

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -7.641

PM7_Electronigativity_ev 7.641

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 7.963022504091653

OPENEYE_Name (2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2,3-dimethoxyphenoxy)methyl]morpholin-4-ium

SMILES c1cc(c(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl)OC)OC

Canonical_SMILES COc1cccc(c1OC)OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C20H24ClNO4/c1-23-18-4-3-5-19(20(18)24-2)26-14-17-13-22(10-11-25-17)12-15-6-8-16(21)9-7-15/h3-9,17H,10-14H2,1-2H3/p+1/fC20H25ClNO4/h22H/q+1

InChI_3D 1S/C20H24ClNO4/c1-23-18-4-3-5-19(20(18)24-2)26-14-17-13-22(10-11-25-17)12-15-6-8-16(21)9-7-15/h3-9,17H,10-14H2,1-2H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,18,1,4,5,2,3,6,7,13,15,19,14,20,8,12,16,9,10,11,26,21,23,24,22,25/E:(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;d9s10;s6d7;;;s13;s14;;;s8;s16;s13s14s19;s15s16;s9s17;s11s18;s10s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:5.2975,3.1507,0;3.6176,-2.4303,0;2.2875,-3.5442,0;5.6487,4.087,0;4.312,2.9809,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;5.0079,4.8615,0;3.6712,3.7554,0;4.0159,4.6996,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.3456,5.9617,0;2.3924,5.3032,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;5.3592,5.7978,0;3.3784,5.47,0;2.6857,3.5856,0;4.5659,-4.9138,0;5.6163,2.7655,0;3.7884,-1.9603,0;1.7949,-3.6299,0;6.1419,4.1697,0;4.1384,2.512,0;4.7552,-3.1131,0;2.76,-4.784,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;6.4276,5.4685,0;6.2637,6.4549,0;6.8389,6.0437,0;2.4759,4.8102,0;2.309,5.7962,0;1.8994,5.2198,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;

Duplicates CHEMBL104844_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p7.sdf

Formula	C₂₀H₂₅ClNO₄
MW	378.87
InChIKey	WWEFPSSKHDNPPF-SLWHQCDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
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	3.81
logP	3.7891
PSA	41.36
MR	106.195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.90185
PM7_Total_Energy_ev	-4420.19565
PM7_Electronic_Energy_ev	-37120.25684
PM7_Dipole_Debye	10.61261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.307
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	374.42
PM7_COSMO_Volue_cubic_ang	462.98
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	11.307
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-7.641
PM7_Electronigativity_ev	7.641
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	7.963022504091653
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2,3-dimethoxyphenoxy)methyl]morpholin-4-ium
SMILES	c1cc(c(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl)OC)OC
Canonical_SMILES	COc1cccc(c1OC)OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C20H24ClNO4/c1-23-18-4-3-5-19(20(18)24-2)26-14-17-13-22(10-11-25-17)12-15-6-8-16(21)9-7-15/h3-9,17H,10-14H2,1-2H3/p+1/fC20H25ClNO4/h22H/q+1
InChI_3D	1S/C20H24ClNO4/c1-23-18-4-3-5-19(20(18)24-2)26-14-17-13-22(10-11-25-17)12-15-6-8-16(21)9-7-15/h3-9,17H,10-14H2,1-2H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,18,1,4,5,2,3,6,7,13,15,19,14,20,8,12,16,9,10,11,26,21,23,24,22,25/E:(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;d9s10;s6d7;;;s13;s14;;;s8;s16;s13s14s19;s15s16;s9s17;s11s18;s10s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:5.2975,3.1507,0;3.6176,-2.4303,0;2.2875,-3.5442,0;5.6487,4.087,0;4.312,2.9809,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;5.0079,4.8615,0;3.6712,3.7554,0;4.0159,4.6996,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.3456,5.9617,0;2.3924,5.3032,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;5.3592,5.7978,0;3.3784,5.47,0;2.6857,3.5856,0;4.5659,-4.9138,0;5.6163,2.7655,0;3.7884,-1.9603,0;1.7949,-3.6299,0;6.1419,4.1697,0;4.1384,2.512,0;4.7552,-3.1131,0;2.76,-4.784,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;6.4276,5.4685,0;6.2637,6.4549,0;6.8389,6.0437,0;2.4759,4.8102,0;2.309,5.7962,0;1.8994,5.2198,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;
Duplicates	CHEMBL104844_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p7.sdf