CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105385_p0 (5586)

Formula C₂₂H₂₇ClN₂O₃

MW 402.92

InChIKey RAHWSYMHXYDXJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.4258

PSA 42.01

MR 119.825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.22851

PM7_Total_Energy_ev -4591.6223

PM7_Electronic_Energy_ev -36167.58069

PM7_Dipole_Debye 5.72353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 439.85

PM7_COSMO_Volue_cubic_ang 487.42

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.54794815777043

OPENEYE_Name ethyl 4-[3-[4-(4-chlorophenyl)phenoxy]propyl]piperazine-1-carboxylate

SMILES c1cc(ccc1c2ccc(cc2)Cl)OCCCN3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1)Cl

InChI 1/C22H27ClN2O3/c1-2-27-22(26)25-15-13-24(14-16-25)12-3-17-28-21-10-6-19(7-11-21)18-4-8-20(23)9-5-18/h4-11H,2-3,12-17H2,1H3

InChI_3D 1S/C22H27ClN2O3/c1-2-27-22(26)25-15-13-24(14-16-25)12-3-17-28-21-10-6-19(7-11-21)18-4-8-20(23)9-5-18/h4-11H,2-3,12-17H2,1H3

AuxInfo 1/0/N:18,21,19,3,4,1,2,7,8,5,6,20,16,17,14,15,22,10,9,12,11,13,28,24,23,25,27,26/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;s14;s15;;;s19;s18;s19;s13s14s15;s16s17s20;d13;s11s22;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.4774,6.0178,0;2.6099,7.5203,0;4.3376,8.5178,0;5.2051,7.0153,0;2.6069,5.5152,0;1.7394,7.0177,0;5.2081,9.0204,0;6.0756,7.5179,0;3.4745,7.0178,0;4.3405,7.5178,0;1.7334,6.0126,0;6.0816,8.523,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;6.9476,9.023,0;3.9108,5.7684,0;2.6106,8.0203,0;3.9042,8.7672,0;5.2044,6.5153,0;2.6083,5.0152,0;1.3071,7.269,0;5.2067,9.5204,0;6.5079,7.2666,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates CHEMBL105385_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p0.sdf

Formula	C₂₂H₂₇ClN₂O₃
MW	402.92
InChIKey	RAHWSYMHXYDXJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.4258
PSA	42.01
MR	119.825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.22851
PM7_Total_Energy_ev	-4591.6223
PM7_Electronic_Energy_ev	-36167.58069
PM7_Dipole_Debye	5.72353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	439.85
PM7_COSMO_Volue_cubic_ang	487.42
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.54794815777043
OPENEYE_Name	ethyl 4-[3-[4-(4-chlorophenyl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	c1cc(ccc1c2ccc(cc2)Cl)OCCCN3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1)Cl
InChI	1/C22H27ClN2O3/c1-2-27-22(26)25-15-13-24(14-16-25)12-3-17-28-21-10-6-19(7-11-21)18-4-8-20(23)9-5-18/h4-11H,2-3,12-17H2,1H3
InChI_3D	1S/C22H27ClN2O3/c1-2-27-22(26)25-15-13-24(14-16-25)12-3-17-28-21-10-6-19(7-11-21)18-4-8-20(23)9-5-18/h4-11H,2-3,12-17H2,1H3
AuxInfo	1/0/N:18,21,19,3,4,1,2,7,8,5,6,20,16,17,14,15,22,10,9,12,11,13,28,24,23,25,27,26/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;s14;s15;;;s19;s18;s19;s13s14s15;s16s17s20;d13;s11s22;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.4774,6.0178,0;2.6099,7.5203,0;4.3376,8.5178,0;5.2051,7.0153,0;2.6069,5.5152,0;1.7394,7.0177,0;5.2081,9.0204,0;6.0756,7.5179,0;3.4745,7.0178,0;4.3405,7.5178,0;1.7334,6.0126,0;6.0816,8.523,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;6.9476,9.023,0;3.9108,5.7684,0;2.6106,8.0203,0;3.9042,8.7672,0;5.2044,6.5153,0;2.6083,5.0152,0;1.3071,7.269,0;5.2067,9.5204,0;6.5079,7.2666,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	CHEMBL105385_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p0.sdf