CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109053_p0 (9702)

Formula C₃₃H₃₂Cl₂F₆N₄O₂

MW 701.55

InChIKey WSYQSMJFBSIBRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 7.5155

PSA 55.89

MR 177.718

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.28402

PM7_Total_Energy_ev -9149.10897

PM7_Electronic_Energy_ev -85745.58727

PM7_Dipole_Debye 7.3304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.568

PM7_COSMO_Area_square_ang 618.99

PM7_COSMO_Volue_cubic_ang 773.35

PM7_Electron_Affinity_ev 1.568

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.7365321491885997

OPENEYE_Name 2-[(1-benzyl-4-piperidyl)amino]-1-[(2~{R})-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone

SMILES c1ccc(cc1)CN2CCC(CC2)NCC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)C(=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CNC1CCN(CC1)Cc1ccccc1

InChI 1/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2

InChI_3D 1S/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2/t29-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,7,21,22,23,24,25,26,8,9,10,11,31,30,27,14,13,12,15,16,29,17,18,28,20,19,32,33,46,47,40,41,42,43,44,45,37,36,34,35,39,38/E:(2,3)(4,5)(8,9)(10,11)(14,15)(24,25)(32,33)(36,37,38,39,40,41)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;d8s9;s4d10;d5s6;s8d11;d9s11;s7;s10d17;s12;;;;s21;s22;;s25;;s13s27;s21s22;s14;s20;s15;s16;s19s25s27;s20s26s28;s23s24s30;s29s31;d19;d20;s32;s32;s32;s33;s33;s33;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s31;s37;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;-.0414,-7.2146,0;.8675,4.5181,0;-.8675,4.5181,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;4.7362,-5.9927,0;-.383,-6.2747,0;0,4.0104,0;6.0647,-4.8768,0;6.3735,-6.5932,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;3.0125,-6.2949,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7159,-4.5898,0;2.0706,-3.8192,0;1.3859,-5.7036,0;.7406,-4.933,0;;0,3.0104,0;.7807,-2.281,0;6.4049,-3.9364,0;7.0166,-7.3589,0;2.3704,-5.5282,0;1.0798,-3.9871,0;0,2.0104,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;7.3453,-4.2766,0;5.4646,-3.5962,0;6.7451,-2.9961,0;6.2509,-8.0021,0;7.7824,-6.7158,0;7.6598,-8.1247,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;.4512,-7.3002,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;-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;3.1482,-4.841,0;3.0381,-4.2074,0;2.5043,-3.5705,0;1.9019,-3.3486,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.6161,-1.2553,0;

Duplicates CHEMBL109053_p0;CHEMBL318081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p0.sdf

Formula	C₃₃H₃₂Cl₂F₆N₄O₂
MW	701.55
InChIKey	WSYQSMJFBSIBRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	7.5155
PSA	55.89
MR	177.718
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.28402
PM7_Total_Energy_ev	-9149.10897
PM7_Electronic_Energy_ev	-85745.58727
PM7_Dipole_Debye	7.3304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.568
PM7_COSMO_Area_square_ang	618.99
PM7_COSMO_Volue_cubic_ang	773.35
PM7_Electron_Affinity_ev	1.568
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.7365321491885997
OPENEYE_Name	2-[(1-benzyl-4-piperidyl)amino]-1-[(2~{R})-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
SMILES	c1ccc(cc1)CN2CCC(CC2)NCC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)C(=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CNC1CCN(CC1)Cc1ccccc1
InChI	1/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2
InChI_3D	1S/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2/t29-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,7,21,22,23,24,25,26,8,9,10,11,31,30,27,14,13,12,15,16,29,17,18,28,20,19,32,33,46,47,40,41,42,43,44,45,37,36,34,35,39,38/E:(2,3)(4,5)(8,9)(10,11)(14,15)(24,25)(32,33)(36,37,38,39,40,41)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;d8s9;s4d10;d5s6;s8d11;d9s11;s7;s10d17;s12;;;;s21;s22;;s25;;s13s27;s21s22;s14;s20;s15;s16;s19s25s27;s20s26s28;s23s24s30;s29s31;d19;d20;s32;s32;s32;s33;s33;s33;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s31;s37;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;-.0414,-7.2146,0;.8675,4.5181,0;-.8675,4.5181,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;4.7362,-5.9927,0;-.383,-6.2747,0;0,4.0104,0;6.0647,-4.8768,0;6.3735,-6.5932,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;3.0125,-6.2949,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7159,-4.5898,0;2.0706,-3.8192,0;1.3859,-5.7036,0;.7406,-4.933,0;;0,3.0104,0;.7807,-2.281,0;6.4049,-3.9364,0;7.0166,-7.3589,0;2.3704,-5.5282,0;1.0798,-3.9871,0;0,2.0104,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;7.3453,-4.2766,0;5.4646,-3.5962,0;6.7451,-2.9961,0;6.2509,-8.0021,0;7.7824,-6.7158,0;7.6598,-8.1247,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;.4512,-7.3002,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;-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;3.1482,-4.841,0;3.0381,-4.2074,0;2.5043,-3.5705,0;1.9019,-3.3486,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.6161,-1.2553,0;
Duplicates	CHEMBL109053_p0;CHEMBL318081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p0.sdf