CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104844_s0_p0 (5041)

Formula C₂₀H₂₄ClNO₄

MW 377.87

InChIKey WWEFPSSKHDNPPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.5749

PSA 40.16

MR 105.232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.73482

PM7_Total_Energy_ev -4412.82505

PM7_Electronic_Energy_ev -36307.32632

PM7_Dipole_Debye 3.61067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 375.81

PM7_COSMO_Volue_cubic_ang 455.75

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 2.4391432093866907

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

SMILES c1cc(c(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)Cl)OC)OC

Canonical_SMILES COc1cccc(c1OC)OC[C@@H]1OCCN(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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2975,3.1507,0;1.735,-2.995,0;0,-2.995,0;5.6487,4.087,0;4.312,2.9809,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;5.0079,4.8615,0;3.6712,3.7554,0;4.0159,4.6996,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.3456,5.9617,0;2.3924,5.3032,0;.8675,-1.4975,0;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;.8675,-5.5079,0;5.6163,2.7655,0;2.1677,-2.7444,0;-.4326,-2.7444,0;6.1419,4.1697,0;4.1384,2.512,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;

Duplicates CHEMBL104844_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p0.sdf

Formula	C₂₀H₂₄ClNO₄
MW	377.87
InChIKey	WWEFPSSKHDNPPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.5749
PSA	40.16
MR	105.232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.73482
PM7_Total_Energy_ev	-4412.82505
PM7_Electronic_Energy_ev	-36307.32632
PM7_Dipole_Debye	3.61067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	375.81
PM7_COSMO_Volue_cubic_ang	455.75
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	2.4391432093866907
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2,3-dimethoxyphenoxy)methyl]morpholine
SMILES	c1cc(c(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)Cl)OC)OC
Canonical_SMILES	COc1cccc(c1OC)OC[C@@H]1OCCN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2975,3.1507,0;1.735,-2.995,0;0,-2.995,0;5.6487,4.087,0;4.312,2.9809,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;5.0079,4.8615,0;3.6712,3.7554,0;4.0159,4.6996,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.3456,5.9617,0;2.3924,5.3032,0;.8675,-1.4975,0;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;.8675,-5.5079,0;5.6163,2.7655,0;2.1677,-2.7444,0;-.4326,-2.7444,0;6.1419,4.1697,0;4.1384,2.512,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;
Duplicates	CHEMBL104844_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104844_s0_p0.sdf