CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105234_s0_p7 (5427)

Formula C₂₁H₂₇ClNO₂

MW 360.9

InChIKey AJIUZQXFIWGVET-LHHRIZQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.7244

PSA 22.9

MR 107.791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.74078

PM7_Total_Energy_ev -3980.55829

PM7_Electronic_Energy_ev -33813.19357

PM7_Dipole_Debye 13.21831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.276

PM7_LUMO_Energy_ev -4.212

PM7_COSMO_Area_square_ang 372.36

PM7_COSMO_Volue_cubic_ang 464.33

PM7_Electron_Affinity_ev 4.212

PM7_Ionization_Energy_ev 11.276

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -7.744

PM7_Electronigativity_ev 7.744

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 8.489458663646658

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

SMILES c1ccc(c(c1)CCC)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl

Canonical_SMILES CCCc1ccccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C21H26ClNO2/c1-2-5-18-6-3-4-7-21(18)25-16-20-15-23(12-13-24-20)14-17-8-10-19(22)11-9-17/h3-4,6-11,20H,2,5,12-16H2,1H3/p+1/fC21H27ClNO2/h23H/q+1

InChI_3D 1S/C21H26ClNO2/c1-2-5-18-6-3-4-7-21(18)25-16-20-15-23(12-13-24-20)14-17-8-10-19(22)11-9-17/h3-4,6-11,20H,2,5,12-16H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:17,21,1,2,18,3,6,4,5,7,8,13,15,19,14,20,9,10,12,16,11,25,22,23,24/E:(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;s13;s14;;s10;s9;s16;s17s18;s13s14s19;s15s16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:5.6524,4.0967,0;5.3094,3.1573,0;5.0149,4.8672,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.3188,2.9867,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.1118,7.0079,0;3.3868,5.467,0;1.9911,-1.8392,0;2.34,2.6473,0;2.7493,6.2374,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;4.5659,-4.9138,0;6.1452,4.1816,0;5.6299,2.7735,0;5.1884,5.3361,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.1473,2.517,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;1.7265,6.6891,0;2.497,7.3266,0;1.793,7.3931,0;3.0015,5.1482,0;3.772,5.7857,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;3.1345,6.5562,0;2.364,5.9187,0;.5465,-.8808,0;

Duplicates CHEMBL105234_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p7.sdf

Formula	C₂₁H₂₇ClNO₂
MW	360.9
InChIKey	AJIUZQXFIWGVET-LHHRIZQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.7244
PSA	22.9
MR	107.791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.74078
PM7_Total_Energy_ev	-3980.55829
PM7_Electronic_Energy_ev	-33813.19357
PM7_Dipole_Debye	13.21831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.276
PM7_LUMO_Energy_ev	-4.212
PM7_COSMO_Area_square_ang	372.36
PM7_COSMO_Volue_cubic_ang	464.33
PM7_Electron_Affinity_ev	4.212
PM7_Ionization_Energy_ev	11.276
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-7.744
PM7_Electronigativity_ev	7.744
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	8.489458663646658
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-propylphenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)CCC)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl
Canonical_SMILES	CCCc1ccccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C21H26ClNO2/c1-2-5-18-6-3-4-7-21(18)25-16-20-15-23(12-13-24-20)14-17-8-10-19(22)11-9-17/h3-4,6-11,20H,2,5,12-16H2,1H3/p+1/fC21H27ClNO2/h23H/q+1
InChI_3D	1S/C21H26ClNO2/c1-2-5-18-6-3-4-7-21(18)25-16-20-15-23(12-13-24-20)14-17-8-10-19(22)11-9-17/h3-4,6-11,20H,2,5,12-16H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:17,21,1,2,18,3,6,4,5,7,8,13,15,19,14,20,9,10,12,16,11,25,22,23,24/E:(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;s13;s14;;s10;s9;s16;s17s18;s13s14s19;s15s16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:5.6524,4.0967,0;5.3094,3.1573,0;5.0149,4.8672,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.3188,2.9867,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.1118,7.0079,0;3.3868,5.467,0;1.9911,-1.8392,0;2.34,2.6473,0;2.7493,6.2374,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;4.5659,-4.9138,0;6.1452,4.1816,0;5.6299,2.7735,0;5.1884,5.3361,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.1473,2.517,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;1.7265,6.6891,0;2.497,7.3266,0;1.793,7.3931,0;3.0015,5.1482,0;3.772,5.7857,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;3.1345,6.5562,0;2.364,5.9187,0;.5465,-.8808,0;
Duplicates	CHEMBL105234_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p7.sdf