CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105234_s0_p0 (5426)

Formula C₂₁H₂₆ClNO₂

MW 359.89

InChIKey AJIUZQXFIWGVET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.5102

PSA 21.7

MR 106.828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.34501

PM7_Total_Energy_ev -3973.40396

PM7_Electronic_Energy_ev -33347.64653

PM7_Dipole_Debye 3.43292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 370.74

PM7_COSMO_Volue_cubic_ang 459.48

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.418602552969781

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

SMILES c1ccc(c(c1)CCC)OCC2CN(CCO2)Cc3ccc(cc3)Cl

Canonical_SMILES CCCc1ccccc1OC[C@@H]1OCCN(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

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/t20-/m1/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6524,4.0967,0;5.3094,3.1573,0;5.0149,4.8672,0;1.735,-2.995,0;0,-2.995,0;4.3188,2.9867,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.1118,7.0079,0;3.3868,5.467,0;.8675,-1.4975,0;2.34,2.6473,0;2.7493,6.2374,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;.8675,-5.5079,0;6.1452,4.1816,0;5.6299,2.7735,0;5.1884,5.3361,0;2.1677,-2.7444,0;-.4326,-2.7444,0;4.1473,2.517,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;3.1345,6.5562,0;2.364,5.9187,0;

Duplicates CHEMBL105234_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p0.sdf

Formula	C₂₁H₂₆ClNO₂
MW	359.89
InChIKey	AJIUZQXFIWGVET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.5102
PSA	21.7
MR	106.828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.34501
PM7_Total_Energy_ev	-3973.40396
PM7_Electronic_Energy_ev	-33347.64653
PM7_Dipole_Debye	3.43292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	370.74
PM7_COSMO_Volue_cubic_ang	459.48
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.418602552969781
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-propylphenoxy)methyl]morpholine
SMILES	c1ccc(c(c1)CCC)OCC2CN(CCO2)Cc3ccc(cc3)Cl
Canonical_SMILES	CCCc1ccccc1OC[C@@H]1OCCN(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
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/t20-/m1/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6524,4.0967,0;5.3094,3.1573,0;5.0149,4.8672,0;1.735,-2.995,0;0,-2.995,0;4.3188,2.9867,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.1118,7.0079,0;3.3868,5.467,0;.8675,-1.4975,0;2.34,2.6473,0;2.7493,6.2374,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;.8675,-5.5079,0;6.1452,4.1816,0;5.6299,2.7735,0;5.1884,5.3361,0;2.1677,-2.7444,0;-.4326,-2.7444,0;4.1473,2.517,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;3.1345,6.5562,0;2.364,5.9187,0;
Duplicates	CHEMBL105234_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105234_s0_p0.sdf