CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191746 (2534085)

Formula C₃₂H₃₄F₆N₄O₄S

MW 684.7

InChIKey LXUDLNPXFDVQEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.42

logP 6.7014

PSA 103.45

MR 173.989

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.99489

PM7_Total_Energy_ev -9285.93981

PM7_Electronic_Energy_ev -96984.14581

PM7_Dipole_Debye 4.10893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.1

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 565.24

PM7_COSMO_Volue_cubic_ang 762.15

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.1

PM7_Energy_Gap_ev 6.723

PM7_Global_Hardness_ev 3.3615

PM7_Global_Softness_ev 0.29748624126134166

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.840375

PM7_Electrophilicity_ev 3.3397861445783135

OPENEYE_Name [(2~{R},3~{S})-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]-[4-(trifluoromethyl)-3-pyridyl]methanone

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4cnccc4C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OC

Canonical_SMILES CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OC)C(=O)c1cnccc1C(F)(F)F

InChI 1/C32H34F6N4O4S/c1-3-7-26-30(46-21-18-27(47-20-21)32(36,37)38,11-6-13-42(26)28(43)22-19-39-12-10-23(22)31(33,34)35)29(44)41-16-14-40(15-17-41)24-8-4-5-9-25(24)45-2/h4-5,8-10,12,18-20,26H,3,6-7,11,13-17H2,1-2H3

InChI_3D 1S/C32H34F6N4O4S/c1-3-7-26-30(46-21-18-27(47-20-21)32(36,37)38,11-6-13-42(26)28(43)22-19-39-12-10-23(22)31(33,34)35)29(44)41-16-14-40(15-17-41)24-8-4-5-9-25(24)45-2/h4-5,8-10,12,18-20,26H,3,6-7,11,13-17H2,1-2H3/t26-,30+/m1/s1

AuxInfo 1/0/N:27,28,30,1,2,18,29,3,4,5,19,7,20,21,22,23,24,6,8,9,14,10,11,12,13,25,15,16,17,26,31,32,41,42,43,44,45,46,33,34,36,35,37,38,40,39,47/E:(14,15)(16,17)(33,34,35)(36,37,38)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8;s5d10;d3;d4s12;s6d9;d6;s10;;;s18;s18;;;s21;s22;;s17s19s25;;;s25;s27s29;s11;s15;s7d8;s12s21s22;s16s20s25;s17s23s24;d16;d17;s14s26;s13s28;s31;s31;s31;s32;s32;s32;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:11.8182,-1.2497,0;12.1653,-2.1876,0;10.8335,-1.0757,0;11.5211,-2.9592,0;-.8675,.4975,0;8.9265,2.7206,0;-.8675,1.5027,0;.8675,1.5027,0;7.4021,3.2746,0;.8675,.4975,0;;10.1892,-1.8473,0;10.5298,-2.793,0;7.9636,2.4452,0;8.9595,3.72,0;2.3818,-.3797,0;6.2403,-1.149,0;4.7772,1.9996,0;5.6411,1.4958,0;3.906,1.4982,0;8.5635,-2.4407,0;8.8655,-.7324,0;7.5737,-2.2656,0;7.8758,-.5573,0;4.7713,-.0056,0;5.6426,.4957,0;2.368,-2.8842,0;10.2332,-4.4995,0;3.6497,-1.349,0;3.0089,-2.1166,0;0,-1,0;9.7891,4.2782,0;0,2.0104,0;9.2045,-1.6732,0;3.8986,.4931,0;7.225,-1.3231,0;2.3803,-1.3797,0;5.5971,-1.9147,0;7.3658,.8005,0;9.8889,-3.5606,0;1,-1,0;-1,-1,0;0,-2,0;10.3474,3.4485,0;9.2309,5.1079,0;10.6188,4.8365,0;8.0208,4.066,0;12.1387,-.8659,0;12.658,-2.2725,0;10.662,-.606,0;11.6946,-3.4281,0;-1.3001,.2469,0;9.3206,2.413,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9024,3.2917,0;5.0999,2.3815,0;4.4568,2.3834,0;6.1335,1.4087,0;5.8132,1.9652,0;3.7366,1.9686,0;3.4131,1.414,0;8.9968,-2.6901,0;8.3927,-2.9106,0;8.8662,-.2324,0;9.3581,-.6467,0;7.5745,-2.7656,0;7.0816,-2.3541,0;7.4439,-.3055,0;8.0479,-.0879,0;5.0929,-.3884,0;2.7518,-3.2047,0;1.9842,-2.5638,0;2.0475,-3.2681,0;9.7638,-4.6716,0;10.4054,-4.9689,0;10.7026,-4.3273,0;3.2659,-1.0285,0;4.0336,-1.6694,0;2.625,-1.7962,0;3.3927,-2.437,0;

Duplicates CHEMBL5191746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191746.sdf

Formula	C₃₂H₃₄F₆N₄O₄S
MW	684.7
InChIKey	LXUDLNPXFDVQEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.42
logP	6.7014
PSA	103.45
MR	173.989
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.99489
PM7_Total_Energy_ev	-9285.93981
PM7_Electronic_Energy_ev	-96984.14581
PM7_Dipole_Debye	4.10893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.1
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	565.24
PM7_COSMO_Volue_cubic_ang	762.15
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.1
PM7_Energy_Gap_ev	6.723
PM7_Global_Hardness_ev	3.3615
PM7_Global_Softness_ev	0.29748624126134166
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.840375
PM7_Electrophilicity_ev	3.3397861445783135
OPENEYE_Name	[(2~{R},3~{S})-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]-[4-(trifluoromethyl)-3-pyridyl]methanone
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4cnccc4C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OC
Canonical_SMILES	CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OC)C(=O)c1cnccc1C(F)(F)F
InChI	1/C32H34F6N4O4S/c1-3-7-26-30(46-21-18-27(47-20-21)32(36,37)38,11-6-13-42(26)28(43)22-19-39-12-10-23(22)31(33,34)35)29(44)41-16-14-40(15-17-41)24-8-4-5-9-25(24)45-2/h4-5,8-10,12,18-20,26H,3,6-7,11,13-17H2,1-2H3
InChI_3D	1S/C32H34F6N4O4S/c1-3-7-26-30(46-21-18-27(47-20-21)32(36,37)38,11-6-13-42(26)28(43)22-19-39-12-10-23(22)31(33,34)35)29(44)41-16-14-40(15-17-41)24-8-4-5-9-25(24)45-2/h4-5,8-10,12,18-20,26H,3,6-7,11,13-17H2,1-2H3/t26-,30+/m1/s1
AuxInfo	1/0/N:27,28,30,1,2,18,29,3,4,5,19,7,20,21,22,23,24,6,8,9,14,10,11,12,13,25,15,16,17,26,31,32,41,42,43,44,45,46,33,34,36,35,37,38,40,39,47/E:(14,15)(16,17)(33,34,35)(36,37,38)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8;s5d10;d3;d4s12;s6d9;d6;s10;;;s18;s18;;;s21;s22;;s17s19s25;;;s25;s27s29;s11;s15;s7d8;s12s21s22;s16s20s25;s17s23s24;d16;d17;s14s26;s13s28;s31;s31;s31;s32;s32;s32;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:11.8182,-1.2497,0;12.1653,-2.1876,0;10.8335,-1.0757,0;11.5211,-2.9592,0;-.8675,.4975,0;8.9265,2.7206,0;-.8675,1.5027,0;.8675,1.5027,0;7.4021,3.2746,0;.8675,.4975,0;;10.1892,-1.8473,0;10.5298,-2.793,0;7.9636,2.4452,0;8.9595,3.72,0;2.3818,-.3797,0;6.2403,-1.149,0;4.7772,1.9996,0;5.6411,1.4958,0;3.906,1.4982,0;8.5635,-2.4407,0;8.8655,-.7324,0;7.5737,-2.2656,0;7.8758,-.5573,0;4.7713,-.0056,0;5.6426,.4957,0;2.368,-2.8842,0;10.2332,-4.4995,0;3.6497,-1.349,0;3.0089,-2.1166,0;0,-1,0;9.7891,4.2782,0;0,2.0104,0;9.2045,-1.6732,0;3.8986,.4931,0;7.225,-1.3231,0;2.3803,-1.3797,0;5.5971,-1.9147,0;7.3658,.8005,0;9.8889,-3.5606,0;1,-1,0;-1,-1,0;0,-2,0;10.3474,3.4485,0;9.2309,5.1079,0;10.6188,4.8365,0;8.0208,4.066,0;12.1387,-.8659,0;12.658,-2.2725,0;10.662,-.606,0;11.6946,-3.4281,0;-1.3001,.2469,0;9.3206,2.413,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9024,3.2917,0;5.0999,2.3815,0;4.4568,2.3834,0;6.1335,1.4087,0;5.8132,1.9652,0;3.7366,1.9686,0;3.4131,1.414,0;8.9968,-2.6901,0;8.3927,-2.9106,0;8.8662,-.2324,0;9.3581,-.6467,0;7.5745,-2.7656,0;7.0816,-2.3541,0;7.4439,-.3055,0;8.0479,-.0879,0;5.0929,-.3884,0;2.7518,-3.2047,0;1.9842,-2.5638,0;2.0475,-3.2681,0;9.7638,-4.6716,0;10.4054,-4.9689,0;10.7026,-4.3273,0;3.2659,-1.0285,0;4.0336,-1.6694,0;2.625,-1.7962,0;3.3927,-2.437,0;
Duplicates	CHEMBL5191746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191746.sdf