CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109053_p7 (9703)

Formula C₃₃H₃₄Cl₂F₆N₄O₂

MW 703.56

InChIKey WSYQSMJFBSIBRN-NBGPGBTQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 6.3126

PSA 61.67

MR 179.939

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.01701

PM7_Total_Energy_ev -9160.77402

PM7_Electronic_Energy_ev -88826.46736

PM7_Dipole_Debye 55.66678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.499

PM7_LUMO_Energy_ev -6.931

PM7_COSMO_Area_square_ang 609.17

PM7_COSMO_Volue_cubic_ang 784.43

PM7_Electron_Affinity_ev 6.931

PM7_Ionization_Energy_ev 13.499

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -10.215

PM7_Electronigativity_ev 10.215

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 15.887062271619975

OPENEYE_Name (1-benzylpiperidin-1-ium-4-yl)-[2-[(2~{R})-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)[NH2+]CC(=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)C[NH2+][C@@H]1CC[N@H+](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/p+2/fC33H34Cl2F6N4O2/h42-43H/q+2

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/p+2/t29-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;4.2171,-6.468,0;-1.4355,5.0607,0;-2.7624,3.9429,0;5.0795,-6.9742,0;-1.3344,-6.1785,0;-1.0373,-7.888,0;5.0912,-4.9691,0;-2.6663,-7.2906,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-1.7718,4.1135,0;-2.3202,-6.3469,0;-2.0266,-8.066,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.96,-5.5784,0;-2.3709,-9.0048,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;-3.7285,-6.2182,0;-2.1915,-4.9386,0;-3.5998,-4.8098,0;-1.432,-9.3491,0;-3.3097,-8.6605,0;-2.7152,-9.9437,0;6.8145,-6.9817,0;6.8307,-4.9741,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.783,-6.7161,0;-.9435,5.15,0;-2.9338,3.4732,0;5.0766,-7.4742,0;-1.1623,-5.7091,0;-.7157,-8.2708,0;5.0919,-4.4691,0;-3.1591,-7.3748,0;-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;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL109053_p7;CHEMBL318081_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p7.sdf

Formula	C₃₃H₃₄Cl₂F₆N₄O₂
MW	703.56
InChIKey	WSYQSMJFBSIBRN-NBGPGBTQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	6.3126
PSA	61.67
MR	179.939
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.01701
PM7_Total_Energy_ev	-9160.77402
PM7_Electronic_Energy_ev	-88826.46736
PM7_Dipole_Debye	55.66678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.499
PM7_LUMO_Energy_ev	-6.931
PM7_COSMO_Area_square_ang	609.17
PM7_COSMO_Volue_cubic_ang	784.43
PM7_Electron_Affinity_ev	6.931
PM7_Ionization_Energy_ev	13.499
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-10.215
PM7_Electronigativity_ev	10.215
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	15.887062271619975
OPENEYE_Name	(1-benzylpiperidin-1-ium-4-yl)-[2-[(2~{R})-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)[NH2+]CC(=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)C[NH2+][C@@H]1CC[N@H+](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/p+2/fC33H34Cl2F6N4O2/h42-43H/q+2
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/p+2/t29-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;4.2171,-6.468,0;-1.4355,5.0607,0;-2.7624,3.9429,0;5.0795,-6.9742,0;-1.3344,-6.1785,0;-1.0373,-7.888,0;5.0912,-4.9691,0;-2.6663,-7.2906,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-1.7718,4.1135,0;-2.3202,-6.3469,0;-2.0266,-8.066,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.96,-5.5784,0;-2.3709,-9.0048,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;-3.7285,-6.2182,0;-2.1915,-4.9386,0;-3.5998,-4.8098,0;-1.432,-9.3491,0;-3.3097,-8.6605,0;-2.7152,-9.9437,0;6.8145,-6.9817,0;6.8307,-4.9741,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.783,-6.7161,0;-.9435,5.15,0;-2.9338,3.4732,0;5.0766,-7.4742,0;-1.1623,-5.7091,0;-.7157,-8.2708,0;5.0919,-4.4691,0;-3.1591,-7.3748,0;-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;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL109053_p7;CHEMBL318081_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109053_p7.sdf