CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105312_s0_p7 (5511)

Formula C₁₉H₂₃ClNO₃

MW 348.85

InChIKey GUSPDCIUVZTXMP-MOWWDRDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.74

logP 3.7805

PSA 32.13

MR 99.7027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.02079

PM7_Total_Energy_ev -3975.4178

PM7_Electronic_Energy_ev -31709.3265

PM7_Dipole_Debye 8.48936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.44

PM7_LUMO_Energy_ev -4.061

PM7_COSMO_Area_square_ang 357.72

PM7_COSMO_Volue_cubic_ang 424.37

PM7_Electron_Affinity_ev 4.061

PM7_Ionization_Energy_ev 11.44

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -7.7505

PM7_Electronigativity_ev 7.7505

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 8.140703381216968

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

SMILES c1ccc(c(c1)OC)OCC2C[NH+](CCO2)Cc3cccc(c3)Cl

Canonical_SMILES COc1ccccc1OC[C@H]1OCC[N@H+](C1)Cc1cccc(c1)Cl

InChI 1/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/fC19H23ClNO3/h21H/q+1

InChI_3D 1S/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,7,5,6,13,15,8,18,14,19,9,12,16,10,11,24,20,22,21,23/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;s14;;s9;s16;s13s14s18;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:5.6524,4.0967,0;5.3094,3.1573,0;4.2638,-3.1984,0;3.6184,-2.4346,0;5.0149,4.8672,0;4.3188,2.9867,0;3.9204,-4.1432,0;2.2898,-3.5506,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;2.9317,-4.3241,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;2.5901,-5.2639,0;6.1452,4.1816,0;5.6299,2.7735,0;4.756,-3.1107,0;3.7892,-1.9646,0;5.1884,5.3361,0;4.1473,2.517,0;4.2431,-4.5251,0;1.7972,-3.6362,0;-.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;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;

Duplicates CHEMBL105312_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p7.sdf

Formula	C₁₉H₂₃ClNO₃
MW	348.85
InChIKey	GUSPDCIUVZTXMP-MOWWDRDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.74
logP	3.7805
PSA	32.13
MR	99.7027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.02079
PM7_Total_Energy_ev	-3975.4178
PM7_Electronic_Energy_ev	-31709.3265
PM7_Dipole_Debye	8.48936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.44
PM7_LUMO_Energy_ev	-4.061
PM7_COSMO_Area_square_ang	357.72
PM7_COSMO_Volue_cubic_ang	424.37
PM7_Electron_Affinity_ev	4.061
PM7_Ionization_Energy_ev	11.44
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-7.7505
PM7_Electronigativity_ev	7.7505
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	8.140703381216968
OPENEYE_Name	(2~{S},4~{R})-4-[(3-chlorophenyl)methyl]-2-[(2-methoxyphenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OC)OCC2C[NH+](CCO2)Cc3cccc(c3)Cl
Canonical_SMILES	COc1ccccc1OC[C@H]1OCC[N@H+](C1)Cc1cccc(c1)Cl
InChI	1/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/fC19H23ClNO3/h21H/q+1
InChI_3D	1S/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,7,5,6,13,15,8,18,14,19,9,12,16,10,11,24,20,22,21,23/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;s14;;s9;s16;s13s14s18;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:5.6524,4.0967,0;5.3094,3.1573,0;4.2638,-3.1984,0;3.6184,-2.4346,0;5.0149,4.8672,0;4.3188,2.9867,0;3.9204,-4.1432,0;2.2898,-3.5506,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;2.9317,-4.3241,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;2.5901,-5.2639,0;6.1452,4.1816,0;5.6299,2.7735,0;4.756,-3.1107,0;3.7892,-1.9646,0;5.1884,5.3361,0;4.1473,2.517,0;4.2431,-4.5251,0;1.7972,-3.6362,0;-.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;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;
Duplicates	CHEMBL105312_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p7.sdf