CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105686_s0_p0 (5900)

Formula C₂₀H₂₃ClINO₃

MW 487.76

InChIKey AWUMJLOVUGWIFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 4.561

PSA 30.93

MR 116.264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.81483

PM7_Total_Energy_ev -4327.99957

PM7_Electronic_Energy_ev -35579.8415

PM7_Dipole_Debye 4.02224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 395.5

PM7_COSMO_Volue_cubic_ang 487.99

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.4250763688760806

OPENEYE_Name (2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxy-4-iodo-phenoxy)methyl]morpholine

SMILES c1cc(ccc1CN2CCOC(C2)COc3ccc(cc3OCC)I)Cl

Canonical_SMILES CCOc1cc(I)ccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl

InChI 1/C20H23ClINO3/c1-2-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3

InChI_3D 1S/C20H23ClINO3/c1-2-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:17,20,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,25,26,21,24,22,23/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClIHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s17;s13s14s18;s15s16;s9s19;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.735,-2.995,0;0,-2.995,0;1.0609,4.1816,0;1.735,-4.0002,0;0,-4.0002,0;.4178,4.9541,0;1.7513,6.0641,0;.8675,-2.4975,0;2.0459,4.3542,0;2.3944,5.2916,0;.8675,-4.5079,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.0743,7.3356,0;.8675,-1.4975,0;2.34,2.6473,0;3.7272,6.3977,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.3801,5.4599,0;.8675,-5.5079,0;.12,6.6679,0;2.1677,-2.7444,0;-.4326,-2.7444,0;.8888,3.7121,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.0747,4.8678,0;1.9255,6.5328,0;-.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;3.6054,7.5091,0;4.5432,7.162,0;4.2478,7.8045,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;4.1961,6.2242,0;3.2583,6.5713,0;

Duplicates CHEMBL105686_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p0.sdf

Formula	C₂₀H₂₃ClINO₃
MW	487.76
InChIKey	AWUMJLOVUGWIFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	4.561
PSA	30.93
MR	116.264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.81483
PM7_Total_Energy_ev	-4327.99957
PM7_Electronic_Energy_ev	-35579.8415
PM7_Dipole_Debye	4.02224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	395.5
PM7_COSMO_Volue_cubic_ang	487.99
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.4250763688760806
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxy-4-iodo-phenoxy)methyl]morpholine
SMILES	c1cc(ccc1CN2CCOC(C2)COc3ccc(cc3OCC)I)Cl
Canonical_SMILES	CCOc1cc(I)ccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl
InChI	1/C20H23ClINO3/c1-2-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3
InChI_3D	1S/C20H23ClINO3/c1-2-24-20-11-17(22)7-8-19(20)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:17,20,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,25,26,21,24,22,23/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClIHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s17;s13s14s18;s15s16;s9s19;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.735,-2.995,0;0,-2.995,0;1.0609,4.1816,0;1.735,-4.0002,0;0,-4.0002,0;.4178,4.9541,0;1.7513,6.0641,0;.8675,-2.4975,0;2.0459,4.3542,0;2.3944,5.2916,0;.8675,-4.5079,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.0743,7.3356,0;.8675,-1.4975,0;2.34,2.6473,0;3.7272,6.3977,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.3801,5.4599,0;.8675,-5.5079,0;.12,6.6679,0;2.1677,-2.7444,0;-.4326,-2.7444,0;.8888,3.7121,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.0747,4.8678,0;1.9255,6.5328,0;-.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;3.6054,7.5091,0;4.5432,7.162,0;4.2478,7.8045,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;4.1961,6.2242,0;3.2583,6.5713,0;
Duplicates	CHEMBL105686_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p0.sdf