CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105686_s0_p7 (5901)

Formula C₂₀H₂₄ClINO₃

MW 488.77

InChIKey AWUMJLOVUGWIFT-AOKSVCNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 4.7752

PSA 32.13

MR 117.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.0046

PM7_Total_Energy_ev -4335.22752

PM7_Electronic_Energy_ev -36408.55895

PM7_Dipole_Debye 19.76255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.627

PM7_LUMO_Energy_ev -4.111

PM7_COSMO_Area_square_ang 392.66

PM7_COSMO_Volue_cubic_ang 493.18

PM7_Electron_Affinity_ev 4.111

PM7_Ionization_Energy_ev 10.627

PM7_Energy_Gap_ev 6.516

PM7_Global_Hardness_ev 3.258

PM7_Global_Softness_ev 0.3069367710251688

PM7_Chemical_Potential_ev -7.369

PM7_Electronigativity_ev 7.369

PM7_Back_Donation_Energy_ev -0.8145

PM7_Electrophilicity_ev 8.333664978514426

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

SMILES c1cc(ccc1C[NH+]2CCOC(C2)COc3ccc(cc3OCC)I)Cl

Canonical_SMILES CCOc1cc(I)ccc1OC[C@@H]1OCC[N@@H+](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/p+1/fC20H24ClINO3/h23H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClIHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;1.0609,4.1816,0;4.263,-3.2009,0;2.9328,-4.3149,0;.4178,4.9541,0;1.7513,6.0641,0;2.6331,-2.6058,0;2.0459,4.3542,0;2.3944,5.2916,0;3.9239,-4.1471,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.0743,7.3356,0;1.9911,-1.8392,0;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;4.5659,-4.9138,0;.12,6.6679,0;3.7884,-1.9603,0;1.7949,-3.6299,0;.8888,3.7121,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;4.1961,6.2242,0;3.2583,6.5713,0;.5465,-.8808,0;

Duplicates CHEMBL105686_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p7.sdf

Formula	C₂₀H₂₄ClINO₃
MW	488.77
InChIKey	AWUMJLOVUGWIFT-AOKSVCNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	4.7752
PSA	32.13
MR	117.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.0046
PM7_Total_Energy_ev	-4335.22752
PM7_Electronic_Energy_ev	-36408.55895
PM7_Dipole_Debye	19.76255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.627
PM7_LUMO_Energy_ev	-4.111
PM7_COSMO_Area_square_ang	392.66
PM7_COSMO_Volue_cubic_ang	493.18
PM7_Electron_Affinity_ev	4.111
PM7_Ionization_Energy_ev	10.627
PM7_Energy_Gap_ev	6.516
PM7_Global_Hardness_ev	3.258
PM7_Global_Softness_ev	0.3069367710251688
PM7_Chemical_Potential_ev	-7.369
PM7_Electronigativity_ev	7.369
PM7_Back_Donation_Energy_ev	-0.8145
PM7_Electrophilicity_ev	8.333664978514426
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxy-4-iodo-phenoxy)methyl]morpholin-4-ium
SMILES	c1cc(ccc1C[NH+]2CCOC(C2)COc3ccc(cc3OCC)I)Cl
Canonical_SMILES	CCOc1cc(I)ccc1OC[C@@H]1OCC[N@@H+](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/p+1/fC20H24ClINO3/h23H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClIHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;1.0609,4.1816,0;4.263,-3.2009,0;2.9328,-4.3149,0;.4178,4.9541,0;1.7513,6.0641,0;2.6331,-2.6058,0;2.0459,4.3542,0;2.3944,5.2916,0;3.9239,-4.1471,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.0743,7.3356,0;1.9911,-1.8392,0;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;4.5659,-4.9138,0;.12,6.6679,0;3.7884,-1.9603,0;1.7949,-3.6299,0;.8888,3.7121,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;4.1961,6.2242,0;3.2583,6.5713,0;.5465,-.8808,0;
Duplicates	CHEMBL105686_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105686_s0_p7.sdf