CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110766_s0_p0 (11652)

Formula C₄₃H₄₇F₆N₅O₃

MW 795.88

InChIKey WQYYTVLHSUMYKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 6.9605

PSA 73.73

MR 217.873

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.33901

PM7_Total_Energy_ev -10525.38276

PM7_Electronic_Energy_ev -123394.58082

PM7_Dipole_Debye 10.3157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -1.311

PM7_COSMO_Area_square_ang 672.05

PM7_COSMO_Volue_cubic_ang 946.98

PM7_Electron_Affinity_ev 1.311

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 6.816

PM7_Global_Hardness_ev 3.408

PM7_Global_Softness_ev 0.2934272300469484

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.852

PM7_Electrophilicity_ev 3.2671597711267606

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-1-yl]ethanone

SMILES c1ccc(cc1)C2CN(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(N1CCN(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

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/t38-/m1/s1

AuxInfo 1/0/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)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.3015,6.928,0;2.4144,-2.883,0;-6.311,4.6162,0;5.6594,7.6947,0;5.964,5.9867,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.9708,5.5566,0;-5.6711,3.8476,0;4.6698,7.5183,0;4.9744,5.8102,0;.7845,-2.2879,0;2.1146,-1.1739,0;-4.9807,5.7302,0;-4.681,4.0212,0;.8667,10.2719,0;2.6018,10.2745,0;1.7322,11.7758,0;4.3223,6.5751,0;1.1236,-1.3417,0;-4.3308,4.9634,0;1.732,9.7706,0;.8624,11.2719,0;2.6063,11.2796,0;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;.8646,6.2679,0;.8646,7.273,0;2.5994,7.273,0;2.5994,6.2679,0;;-2.6071,5.2656,0;1.732,8.7706,0;.866,4.2604,0;-.0051,11.7694,0;3.4716,11.7809,0;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;.4924,12.6369,0;-.5026,10.9019,0;-.8726,12.2669,0;3.9729,10.9156,0;2.9704,12.6462,0;4.3369,12.2821,0;6.7937,7.0158,0;2.7354,-3.2663,0;-6.8035,4.5298,0;5.8302,8.1646,0;6.2867,5.6047,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-6.2924,5.9394,0;-5.8433,3.3782,0;4.3488,7.9016,0;4.8057,5.3395,0;.2922,-2.3757,0;2.2875,-.7048,0;-4.8106,6.2004,0;-4.3612,3.637,0;.4341,10.0212,0;3.0345,10.0238,0;1.73,12.2758,0;-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;.3724,6.3557,0;.6918,5.7987,0;.6945,7.7432,0;.3722,7.1866,0;3.0919,7.1866,0;2.7696,7.7432,0;2.7723,5.7987,0;1.232,8.7706,0;2.232,8.7706,0;1.116,3.8274,0;.616,4.6934,0;-1.6161,-1.2553,0;-2.8862,7.2928,0;

Duplicates CHEMBL110766_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p0.sdf

Formula	C₄₃H₄₇F₆N₅O₃
MW	795.88
InChIKey	WQYYTVLHSUMYKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	6.9605
PSA	73.73
MR	217.873
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.33901
PM7_Total_Energy_ev	-10525.38276
PM7_Electronic_Energy_ev	-123394.58082
PM7_Dipole_Debye	10.3157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-1.311
PM7_COSMO_Area_square_ang	672.05
PM7_COSMO_Volue_cubic_ang	946.98
PM7_Electron_Affinity_ev	1.311
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	6.816
PM7_Global_Hardness_ev	3.408
PM7_Global_Softness_ev	0.2934272300469484
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.852
PM7_Electrophilicity_ev	3.2671597711267606
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-1-yl]ethanone
SMILES	c1ccc(cc1)C2CN(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(N1CCN(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
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/t38-/m1/s1
AuxInfo	1/0/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)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.3015,6.928,0;2.4144,-2.883,0;-6.311,4.6162,0;5.6594,7.6947,0;5.964,5.9867,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.9708,5.5566,0;-5.6711,3.8476,0;4.6698,7.5183,0;4.9744,5.8102,0;.7845,-2.2879,0;2.1146,-1.1739,0;-4.9807,5.7302,0;-4.681,4.0212,0;.8667,10.2719,0;2.6018,10.2745,0;1.7322,11.7758,0;4.3223,6.5751,0;1.1236,-1.3417,0;-4.3308,4.9634,0;1.732,9.7706,0;.8624,11.2719,0;2.6063,11.2796,0;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;.8646,6.2679,0;.8646,7.273,0;2.5994,7.273,0;2.5994,6.2679,0;;-2.6071,5.2656,0;1.732,8.7706,0;.866,4.2604,0;-.0051,11.7694,0;3.4716,11.7809,0;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;.4924,12.6369,0;-.5026,10.9019,0;-.8726,12.2669,0;3.9729,10.9156,0;2.9704,12.6462,0;4.3369,12.2821,0;6.7937,7.0158,0;2.7354,-3.2663,0;-6.8035,4.5298,0;5.8302,8.1646,0;6.2867,5.6047,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-6.2924,5.9394,0;-5.8433,3.3782,0;4.3488,7.9016,0;4.8057,5.3395,0;.2922,-2.3757,0;2.2875,-.7048,0;-4.8106,6.2004,0;-4.3612,3.637,0;.4341,10.0212,0;3.0345,10.0238,0;1.73,12.2758,0;-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;.3724,6.3557,0;.6918,5.7987,0;.6945,7.7432,0;.3722,7.1866,0;3.0919,7.1866,0;2.7696,7.7432,0;2.7723,5.7987,0;1.232,8.7706,0;2.232,8.7706,0;1.116,3.8274,0;.616,4.6934,0;-1.6161,-1.2553,0;-2.8862,7.2928,0;
Duplicates	CHEMBL110766_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110766_s0_p0.sdf