CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105661_s0_p0 (5869)

Formula C₁₉H₂₃ClN₂O₃

MW 362.86

InChIKey UTAOAKRJFDMFLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.7297

PSA 56.95

MR 103.144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.63604

PM7_Total_Energy_ev -4167.97304

PM7_Electronic_Energy_ev -33526.55238

PM7_Dipole_Debye 3.5658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.879

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 363.45

PM7_COSMO_Volue_cubic_ang 438.86

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 7.879

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.01

PM7_Electronigativity_ev 4.01

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.0780692685448434

OPENEYE_Name 3-[[(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-4-methoxy-aniline

SMILES c1cc(ccc1CN2CCOC(C2)COc3cc(ccc3OC)N)Cl

Canonical_SMILES COc1ccc(cc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl)N

InChI 1/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3

InChI_3D 1S/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:17,1,2,5,6,3,4,13,15,7,18,14,19,8,12,9,16,10,11,25,21,20,23,22,24/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s13;s14;;s8;s16;s13s14s18;s9;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;/rC:1.735,-2.995,0;0,-2.995,0;5.3931,3.393,0;4.7556,4.1634,0;1.735,-4.0002,0;0,-4.0002,0;4.0595,2.2829,0;.8675,-2.4975,0;5.0501,2.4536,0;3.765,3.9928,0;3.4119,3.0517,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4759,5.7005,0;.8675,-1.4975,0;2.0807,1.9435,0;.8675,-.4975,0;5.691,1.686,0;.8675,1.5129,0;3.1275,4.7632,0;2.4264,2.8819,0;.8675,-5.5079,0;2.1677,-2.7444,0;-.4326,-2.7444,0;5.8859,3.4778,0;4.9291,4.6323,0;2.1688,-4.2489,0;-.4337,-4.2489,0;3.888,1.8133,0;-.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;3.0073,5.8748,0;3.9446,5.5263,0;3.6502,6.1692,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;5.5188,1.2165,0;6.1836,1.7716,0;

Duplicates CHEMBL105661_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p0.sdf

Formula	C₁₉H₂₃ClN₂O₃
MW	362.86
InChIKey	UTAOAKRJFDMFLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.7297
PSA	56.95
MR	103.144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.63604
PM7_Total_Energy_ev	-4167.97304
PM7_Electronic_Energy_ev	-33526.55238
PM7_Dipole_Debye	3.5658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.879
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	363.45
PM7_COSMO_Volue_cubic_ang	438.86
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	7.879
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.01
PM7_Electronigativity_ev	4.01
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.0780692685448434
OPENEYE_Name	3-[[(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-4-methoxy-aniline
SMILES	c1cc(ccc1CN2CCOC(C2)COc3cc(ccc3OC)N)Cl
Canonical_SMILES	COc1ccc(cc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl)N
InChI	1/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3
InChI_3D	1S/C19H23ClN2O3/c1-23-18-7-6-16(21)10-19(18)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13,21H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:17,1,2,5,6,3,4,13,15,7,18,14,19,8,12,9,16,10,11,25,21,20,23,22,24/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;;s13;s14;;s8;s16;s13s14s18;s9;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;/rC:1.735,-2.995,0;0,-2.995,0;5.3931,3.393,0;4.7556,4.1634,0;1.735,-4.0002,0;0,-4.0002,0;4.0595,2.2829,0;.8675,-2.4975,0;5.0501,2.4536,0;3.765,3.9928,0;3.4119,3.0517,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4759,5.7005,0;.8675,-1.4975,0;2.0807,1.9435,0;.8675,-.4975,0;5.691,1.686,0;.8675,1.5129,0;3.1275,4.7632,0;2.4264,2.8819,0;.8675,-5.5079,0;2.1677,-2.7444,0;-.4326,-2.7444,0;5.8859,3.4778,0;4.9291,4.6323,0;2.1688,-4.2489,0;-.4337,-4.2489,0;3.888,1.8133,0;-.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;3.0073,5.8748,0;3.9446,5.5263,0;3.6502,6.1692,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;5.5188,1.2165,0;6.1836,1.7716,0;
Duplicates	CHEMBL105661_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105661_s0_p0.sdf