CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194022_s0_p0 (2536582)

Formula C₂₉H₃₀ClFN₂O₄

MW 525.02

InChIKey WLSKNVLLQXLXOI-CUCLJGHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.26

logP 5.8781

PSA 92.86

MR 143.956

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.69296

PM7_Total_Energy_ev -6253.27346

PM7_Electronic_Energy_ev -58833.95374

PM7_Dipole_Debye 5.38939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 495.56

PM7_COSMO_Volue_cubic_ang 620.37

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 3.288956630635381

OPENEYE_Name [(1~{R})-4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butyl] 4-carbamoylbenzoate

SMILES c1cc(ccc1C(=O)N)C(=O)OC(c2ccc(cc2)F)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O

Canonical_SMILES Fc1ccc(cc1)[C@H](OC(=O)c1ccc(cc1)C(=O)N)CCCN1CC[C@](CC1)(O)c1ccc(cc1)Cl

InChI 1/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/f/h32H2

InChI_3D 1S/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/t26-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,7,8,5,6,11,12,9,10,21,22,28,23,24,16,13,14,15,18,17,29,19,20,25,37,36,31,30,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d7;s8;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;s21;s22;s15s21s22;;s26;s26;s16s27;s23s24s28;s19;d19;d20;s25;s20s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s31;s31;s34;/rC:4.0129,6.0089,0;4.0129,7.7439,0;3.0077,6.0089,0;3.0077,7.7439,0;2.1081,-1.1661,0;.7779,-2.2801,0;-2.2475,6.8779,0;-2.2475,5.1429,0;-3.2527,6.8779,0;-3.2527,5.1429,0;2.7535,-1.9368,0;1.4233,-3.0507,0;4.5104,6.8764,0;2.5,6.8764,0;1.1236,-1.3417,0;-1.75,6.0104,0;-3.7604,6.0104,0;2.4144,-2.883,0;5.5104,6.8764,0;1.5,6.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;6.0104,7.7425,0;6.0104,6.0104,0;1,7.7425,0;-1.1236,-1.3417,0;1,6.0104,0;-4.7604,6.0104,0;3.0564,-3.6496,0;4.2635,5.5763,0;4.2635,8.1766,0;2.759,5.5752,0;2.759,8.1777,0;2.2789,-.6962,0;.2853,-2.3657,0;-1.9969,7.3105,0;-1.9969,4.7102,0;-3.5014,7.3116,0;-3.5014,4.7092,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;0,6.5104,0;6.5104,7.7425,0;5.7604,8.1755,0;-1.6161,-1.2553,0;

Duplicates CHEMBL5194022_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p0.sdf

Formula	C₂₉H₃₀ClFN₂O₄
MW	525.02
InChIKey	WLSKNVLLQXLXOI-CUCLJGHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.26
logP	5.8781
PSA	92.86
MR	143.956
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.69296
PM7_Total_Energy_ev	-6253.27346
PM7_Electronic_Energy_ev	-58833.95374
PM7_Dipole_Debye	5.38939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	495.56
PM7_COSMO_Volue_cubic_ang	620.37
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	3.288956630635381
OPENEYE_Name	[(1~{R})-4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butyl] 4-carbamoylbenzoate
SMILES	c1cc(ccc1C(=O)N)C(=O)OC(c2ccc(cc2)F)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O
Canonical_SMILES	Fc1ccc(cc1)[C@H](OC(=O)c1ccc(cc1)C(=O)N)CCCN1CC[C@](CC1)(O)c1ccc(cc1)Cl
InChI	1/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/f/h32H2
InChI_3D	1S/C29H30ClFN2O4/c30-24-11-9-23(10-12-24)29(36)15-18-33(19-16-29)17-1-2-26(20-7-13-25(31)14-8-20)37-28(35)22-5-3-21(4-6-22)27(32)34/h3-14,26,36H,1-2,15-19H2,(H2,32,34)/t26-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,7,8,5,6,11,12,9,10,21,22,28,23,24,16,13,14,15,18,17,29,19,20,25,37,36,31,30,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d7;s8;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;s21;s22;s15s21s22;;s26;s26;s16s27;s23s24s28;s19;d19;d20;s25;s20s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s31;s31;s34;/rC:4.0129,6.0089,0;4.0129,7.7439,0;3.0077,6.0089,0;3.0077,7.7439,0;2.1081,-1.1661,0;.7779,-2.2801,0;-2.2475,6.8779,0;-2.2475,5.1429,0;-3.2527,6.8779,0;-3.2527,5.1429,0;2.7535,-1.9368,0;1.4233,-3.0507,0;4.5104,6.8764,0;2.5,6.8764,0;1.1236,-1.3417,0;-1.75,6.0104,0;-3.7604,6.0104,0;2.4144,-2.883,0;5.5104,6.8764,0;1.5,6.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;6.0104,7.7425,0;6.0104,6.0104,0;1,7.7425,0;-1.1236,-1.3417,0;1,6.0104,0;-4.7604,6.0104,0;3.0564,-3.6496,0;4.2635,5.5763,0;4.2635,8.1766,0;2.759,5.5752,0;2.759,8.1777,0;2.2789,-.6962,0;.2853,-2.3657,0;-1.9969,7.3105,0;-1.9969,4.7102,0;-3.5014,7.3116,0;-3.5014,4.7092,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;0,6.5104,0;6.5104,7.7425,0;5.7604,8.1755,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL5194022_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194022_s0_p0.sdf