CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105385_p7 (5587)

Formula C₂₂H₂₈ClN₂O₃

MW 403.93

InChIKey RAHWSYMHXYDXJB-LJHQNGAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.64

PSA 43.21

MR 120.788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.01061

PM7_Total_Energy_ev -4598.92951

PM7_Electronic_Energy_ev -37903.13948

PM7_Dipole_Debye 17.19056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.207

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 429.32

PM7_COSMO_Volue_cubic_ang 495.67

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 11.207

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -7.4925

PM7_Electronigativity_ev 7.4925

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 7.556542771570871

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

SMILES c1cc(ccc1c2ccc(cc2)Cl)OCCC[NH+]3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CC[NH+](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/p+1/fC22H28ClN2O3/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-1.475,9.6796,0;.1565,9.0893,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.133,10.6248,0;.4985,10.0345,0;-1.1687,7.9763,0;-.8285,8.9166,0;-1.8526,6.0858,0;-.1445,10.8071,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;.1957,11.7474,0;-.0301,7.3018,0;-2.4753,8.1864,0;-1.9671,9.5911,0;.4781,8.7064,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.4562,11.0062,0;.991,10.1209,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;

Duplicates CHEMBL105385_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p7.sdf

Formula	C₂₂H₂₈ClN₂O₃
MW	403.93
InChIKey	RAHWSYMHXYDXJB-LJHQNGAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.64
PSA	43.21
MR	120.788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.01061
PM7_Total_Energy_ev	-4598.92951
PM7_Electronic_Energy_ev	-37903.13948
PM7_Dipole_Debye	17.19056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.207
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	429.32
PM7_COSMO_Volue_cubic_ang	495.67
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	11.207
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-7.4925
PM7_Electronigativity_ev	7.4925
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	7.556542771570871
OPENEYE_Name	ethyl 4-[3-[4-(4-chlorophenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(ccc1c2ccc(cc2)Cl)OCCC[NH+]3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CC[NH+](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/p+1/fC22H28ClN2O3/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-1.475,9.6796,0;.1565,9.0893,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.133,10.6248,0;.4985,10.0345,0;-1.1687,7.9763,0;-.8285,8.9166,0;-1.8526,6.0858,0;-.1445,10.8071,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;.1957,11.7474,0;-.0301,7.3018,0;-2.4753,8.1864,0;-1.9671,9.5911,0;.4781,8.7064,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.4562,11.0062,0;.991,10.1209,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;
Duplicates	CHEMBL105385_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105385_p7.sdf