CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110766_s0_p7 (11653)

Formula C₄₃H₄₈F₆N₅O₃

MW 796.88

InChIKey WQYYTVLHSUMYKN-WXEHHVMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 7.1747

PSA 74.93

MR 218.835

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.15282

PM7_Total_Energy_ev -10532.83365

PM7_Electronic_Energy_ev -125659.87552

PM7_Dipole_Debye 12.6079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.551

PM7_LUMO_Energy_ev -4.237

PM7_COSMO_Area_square_ang 671.83

PM7_COSMO_Volue_cubic_ang 950.68

PM7_Electron_Affinity_ev 4.237

PM7_Ionization_Energy_ev 10.551

PM7_Energy_Gap_ev 6.314

PM7_Global_Hardness_ev 3.157

PM7_Global_Softness_ev 0.31675641431738993

PM7_Chemical_Potential_ev -7.394

PM7_Electronigativity_ev 7.394

PM7_Back_Donation_Energy_ev -0.78925

PM7_Electrophilicity_ev 8.658732340829902

OPENEYE_Name 2-[bis(4-hydroxy-4-phenyl-1-piperidyl)amino]-1-[(2~{S},4~{S})-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-piperazin-4-ium-1-yl]ethanone

SMILES c1ccc(cc1)C2C[NH+](CCN2C(=O)CN(N3CCC(CC3)(c4ccccc4)O)N5CCC(CC5)(c6ccccc6)O)Cc7cc(cc(c7)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(N1CC[N@@H+](C[C@@H]1c1ccccc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(N1CC[C@](CC1)(O)c1ccccc1)N1CC[C@](CC1)(O)c1ccccc1

InChI 1/C43H47F6N5O3/c44-42(45,46)36-26-32(27-37(28-36)43(47,48)49)29-50-24-25-53(38(30-50)33-10-4-1-5-11-33)39(55)31-54(51-20-16-40(56,17-21-51)34-12-6-2-7-13-34)52-22-18-41(57,19-23-52)35-14-8-3-9-15-35/h1-15,26-28,38,56-57H,16-25,29-31H2/p+1/fC43H48F6N5O3/h50H/q+1

InChI_3D 1S/C43H47F6N5O3/c44-42(45,46)36-26-32(27-37(28-36)43(47,48)49)29-50-24-25-53(38(30-50)33-10-4-1-5-11-33)39(55)31-54(51-20-16-40(56,17-21-51)34-12-6-2-7-13-34)52-22-18-41(57,19-23-52)35-14-8-3-9-15-35/h1-15,26-28,38,56-57H,16-25,29-31H2/p+1/t38-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,27,28,29,30,31,32,33,35,34,16,17,18,40,36,41,22,19,20,21,23,24,37,25,38,39,42,43,52,53,54,55,56,57,45,46,47,44,48,49,50,51/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17,18,19)(20,21,22,23)(26,27)(34,35)(36,37)(40,41)(42,43)(44,45,46,47,48,49)(51,52)(56,57)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;;d10s11;d12s13;d14s15;d16s17;s16d18;d17s18;;;;;;s26;s27;s28;s29;;s34;;s19s36;s20s26s27;s21s28s29;s22;s25;s23;s24;s25s34s37;s35s36s40;s30s31;s32s33;s41s46s47;d25;s38;s39;s42;s42;s42;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;s40;s41;s41;s50;s51;s45;/rC:6.3033,6.9076,0;2.4144,-2.883,0;-6.311,4.6162,0;5.9632,5.9672,0;5.6634,7.6761,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.9708,5.5566,0;-5.6711,3.8476,0;4.9731,5.7935,0;4.6734,7.5025,0;.7845,-2.2879,0;2.1146,-1.1739,0;-4.9807,5.7302,0;-4.681,4.0212,0;.2992,10.8147,0;-1.0295,9.6988,0;-1.3316,11.4073,0;4.3231,6.5603,0;1.1236,-1.3417,0;-4.3308,4.9634,0;-.0397,9.8738,0;-.3418,11.5823,0;-1.6805,10.4646,0;1.7321,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;.8646,6.258,0;.8646,7.2631,0;2.5994,7.2631,0;2.5994,6.258,0;;-2.6071,5.2656,0;.6046,9.109,0;.866,4.2604,0;.0012,12.5217,0;-2.6652,10.2905,0;1.732,5.7604,0;1.732,7.7706,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;2.5981,4.2604,0;-1.1236,-1.3417,0;-3.2072,6.9095,0;-.9382,12.8646,0;.9405,12.1787,0;.3441,13.461,0;-2.4911,9.3058,0;-2.8393,11.2753,0;-3.65,10.1164,0;6.7958,6.9939,0;2.7354,-3.2663,0;-6.8035,4.5298,0;6.2847,5.5843,0;5.8356,8.1455,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-6.2924,5.9394,0;-5.8433,3.3782,0;4.803,5.3233,0;4.3535,7.8867,0;.2922,-2.3757,0;2.2875,-.7048,0;-4.8106,6.2004,0;-4.3612,3.637,0;.7915,10.9017,0;-1.1989,9.2284,0;-1.6521,11.7911,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.0646,6.1505,0;-1.4215,6.1515,0;-2.7815,3.7959,0;-3.1022,4.3533,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7019,5.7357,0;-.3792,5.1806,0;-1.4196,3.3787,0;-2.0616,3.3806,0;.6945,5.7878,0;.3722,6.3444,0;.3724,7.1753,0;.6918,7.7323,0;2.7723,7.7323,0;3.0917,7.1753,0;2.7696,5.7878,0;.987,9.4311,0;.2222,8.7869,0;1.116,3.8274,0;.616,4.6934,0;-1.6161,-1.2553,0;-2.8862,7.2928,0;2.0542,8.153,0;

Duplicates CHEMBL110766_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p7.sdf

Formula	C₄₃H₄₈F₆N₅O₃
MW	796.88
InChIKey	WQYYTVLHSUMYKN-WXEHHVMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	7.1747
PSA	74.93
MR	218.835
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.15282
PM7_Total_Energy_ev	-10532.83365
PM7_Electronic_Energy_ev	-125659.87552
PM7_Dipole_Debye	12.6079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.551
PM7_LUMO_Energy_ev	-4.237
PM7_COSMO_Area_square_ang	671.83
PM7_COSMO_Volue_cubic_ang	950.68
PM7_Electron_Affinity_ev	4.237
PM7_Ionization_Energy_ev	10.551
PM7_Energy_Gap_ev	6.314
PM7_Global_Hardness_ev	3.157
PM7_Global_Softness_ev	0.31675641431738993
PM7_Chemical_Potential_ev	-7.394
PM7_Electronigativity_ev	7.394
PM7_Back_Donation_Energy_ev	-0.78925
PM7_Electrophilicity_ev	8.658732340829902
OPENEYE_Name	2-[bis(4-hydroxy-4-phenyl-1-piperidyl)amino]-1-[(2~{S},4~{S})-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-piperazin-4-ium-1-yl]ethanone
SMILES	c1ccc(cc1)C2C[NH+](CCN2C(=O)CN(N3CCC(CC3)(c4ccccc4)O)N5CCC(CC5)(c6ccccc6)O)Cc7cc(cc(c7)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(N1CC[N@@H+](C[C@@H]1c1ccccc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(N1CC[C@](CC1)(O)c1ccccc1)N1CC[C@](CC1)(O)c1ccccc1
InChI	1/C43H47F6N5O3/c44-42(45,46)36-26-32(27-37(28-36)43(47,48)49)29-50-24-25-53(38(30-50)33-10-4-1-5-11-33)39(55)31-54(51-20-16-40(56,17-21-51)34-12-6-2-7-13-34)52-22-18-41(57,19-23-52)35-14-8-3-9-15-35/h1-15,26-28,38,56-57H,16-25,29-31H2/p+1/fC43H48F6N5O3/h50H/q+1
InChI_3D	1S/C43H47F6N5O3/c44-42(45,46)36-26-32(27-37(28-36)43(47,48)49)29-50-24-25-53(38(30-50)33-10-4-1-5-11-33)39(55)31-54(51-20-16-40(56,17-21-51)34-12-6-2-7-13-34)52-22-18-41(57,19-23-52)35-14-8-3-9-15-35/h1-15,26-28,38,56-57H,16-25,29-31H2/p+1/t38-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,27,28,29,30,31,32,33,35,34,16,17,18,40,36,41,22,19,20,21,23,24,37,25,38,39,42,43,52,53,54,55,56,57,45,46,47,44,48,49,50,51/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17,18,19)(20,21,22,23)(26,27)(34,35)(36,37)(40,41)(42,43)(44,45,46,47,48,49)(51,52)(56,57)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;;d10s11;d12s13;d14s15;d16s17;s16d18;d17s18;;;;;;s26;s27;s28;s29;;s34;;s19s36;s20s26s27;s21s28s29;s22;s25;s23;s24;s25s34s37;s35s36s40;s30s31;s32s33;s41s46s47;d25;s38;s39;s42;s42;s42;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;s40;s41;s41;s50;s51;s45;/rC:6.3033,6.9076,0;2.4144,-2.883,0;-6.311,4.6162,0;5.9632,5.9672,0;5.6634,7.6761,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.9708,5.5566,0;-5.6711,3.8476,0;4.9731,5.7935,0;4.6734,7.5025,0;.7845,-2.2879,0;2.1146,-1.1739,0;-4.9807,5.7302,0;-4.681,4.0212,0;.2992,10.8147,0;-1.0295,9.6988,0;-1.3316,11.4073,0;4.3231,6.5603,0;1.1236,-1.3417,0;-4.3308,4.9634,0;-.0397,9.8738,0;-.3418,11.5823,0;-1.6805,10.4646,0;1.7321,4.7604,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;.8646,6.258,0;.8646,7.2631,0;2.5994,7.2631,0;2.5994,6.258,0;;-2.6071,5.2656,0;.6046,9.109,0;.866,4.2604,0;.0012,12.5217,0;-2.6652,10.2905,0;1.732,5.7604,0;1.732,7.7706,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;2.5981,4.2604,0;-1.1236,-1.3417,0;-3.2072,6.9095,0;-.9382,12.8646,0;.9405,12.1787,0;.3441,13.461,0;-2.4911,9.3058,0;-2.8393,11.2753,0;-3.65,10.1164,0;6.7958,6.9939,0;2.7354,-3.2663,0;-6.8035,4.5298,0;6.2847,5.5843,0;5.8356,8.1455,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-6.2924,5.9394,0;-5.8433,3.3782,0;4.803,5.3233,0;4.3535,7.8867,0;.2922,-2.3757,0;2.2875,-.7048,0;-4.8106,6.2004,0;-4.3612,3.637,0;.7915,10.9017,0;-1.1989,9.2284,0;-1.6521,11.7911,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.0646,6.1505,0;-1.4215,6.1515,0;-2.7815,3.7959,0;-3.1022,4.3533,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7019,5.7357,0;-.3792,5.1806,0;-1.4196,3.3787,0;-2.0616,3.3806,0;.6945,5.7878,0;.3722,6.3444,0;.3724,7.1753,0;.6918,7.7323,0;2.7723,7.7323,0;3.0917,7.1753,0;2.7696,5.7878,0;.987,9.4311,0;.2222,8.7869,0;1.116,3.8274,0;.616,4.6934,0;-1.6161,-1.2553,0;-2.8862,7.2928,0;2.0542,8.153,0;
Duplicates	CHEMBL110766_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p7.sdf