CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191489 (2533821)

Formula C₃₄H₃₆F₇N₃O₅S

MW 731.73

InChIKey WIJVFXTUILITAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.97

logP 6.808

PSA 110.79

MR 182.121

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.78522

PM7_Total_Energy_ev -10133.48806

PM7_Electronic_Energy_ev -110252.16003

PM7_Dipole_Debye 8.27828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.791

PM7_LUMO_Energy_ev -1.389

PM7_COSMO_Area_square_ang 578.59

PM7_COSMO_Volue_cubic_ang 804.43

PM7_Electron_Affinity_ev 1.389

PM7_Ionization_Energy_ev 7.791

PM7_Energy_Gap_ev 6.402

PM7_Global_Hardness_ev 3.201

PM7_Global_Softness_ev 0.31240237425804435

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -0.80025

PM7_Electrophilicity_ev 3.290862230552952

OPENEYE_Name [2-fluoro-6-(trifluoromethyl)phenyl]-[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]methanone

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4c(cccc4F)C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OCCO

Canonical_SMILES OCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CCC)C(=O)c1c(F)cccc1C(F)(F)F)Oc1csc(c1)C(F)(F)F

InChI 1/C34H36F7N3O5S/c1-2-7-27-32(49-22-20-28(50-21-22)34(39,40)41,12-6-13-44(27)30(46)29-23(33(36,37)38)8-5-9-24(29)35)31(47)43-16-14-42(15-17-43)25-10-3-4-11-26(25)48-19-18-45/h3-5,8-11,20-21,27,45H,2,6-7,12-19H2,1H3

InChI_3D 1S/C34H36F7N3O5S/c1-2-7-27-32(49-22-20-28(50-21-22)34(39,40)41,12-6-13-44(27)30(46)29-23(33(36,37)38)8-5-9-24(29)35)31(47)43-16-14-42(15-17-43)25-10-3-4-11-26(25)48-19-18-45/h3-5,8-11,20-21,27,45H,2,6-7,12-19H2,1H3/t27-,32+/m1/s1

AuxInfo 1/0/N:28,30,1,2,3,19,29,4,7,5,6,20,21,22,23,24,25,31,32,8,9,14,11,15,12,13,26,16,10,17,18,27,33,34,43,44,45,46,47,48,49,35,37,36,40,38,39,42,41,50/E:(14,15)(16,17)(36,37,38)(39,40,41)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;;s4d10;d5;d6s12;s8d9;d7s10;d8;s10;;;s19;s19;;;s22;s23;;s18s20s26;;s26;s28s29;;s31;s11;s16;s12s22s23;s17s21s26;s18s24s25;d17;d18;s31;s14s27;s13s32;s15;s33;s33;s33;s34;s34;s34;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;/rC:5.4605,-3.9847,0;6.4465,-3.8178,0;-3.2476,5.6457,0;-2.3786,6.1407,0;4.8184,-3.218,0;6.794,-2.8746,0;-3.2505,4.6405,0;.577,-3.4584,0;-.6635,-2.4135,0;-1.5155,4.6354,0;-1.5126,5.6406,0;5.1659,-2.2748,0;6.1555,-2.0983,0;.3354,-2.4865,0;-2.3845,4.1303,0;-.2728,-3.9855,0;0,3.7604,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;4.8694,-.5697,0;3.5394,-1.6835,0;4.2241,.2009,0;2.8941,-.9129,0;.8675,1.5027,0;.8675,.4975,0;1.9046,4.3177,0;1.2132,2.441,0;1.5589,3.3794,0;8.4721,-.8203,0;7.4866,-.9901,0;-.6458,6.1393,0;-.3429,-4.983,0;4.5239,-1.5081,0;0,2.0104,0;3.2333,.0331,0;.866,4.2604,0;2.9341,1.7391,0;9.4576,-.6506,0;1.4629,-1.1481,0;6.5012,-1.1599,0;-2.3875,3.1303,0;-.1471,5.2725,0;-1.1445,7.0061,0;.221,6.638,0;.6547,-5.0531,0;-1.3404,-4.913,0;-.4129,-5.9806,0;-1.0409,-3.3445,0;5.2876,-4.4539,0;6.7658,-4.2025,0;-3.6795,5.8976,0;-2.3771,6.6407,0;4.3258,-3.3036,0;7.287,-2.7911,0;-3.685,4.3931,0;1.0402,-3.6467,0;-.9276,-1.9889,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.3017,-.8209,0;5.1915,-.1873,0;3.1064,-1.9335,0;3.7108,-2.1532,0;4.6578,.4496,0;4.0554,.6715,0;2.4604,-.6642,0;2.5731,-1.2963,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;.744,2.6139,0;1.6824,2.2682,0;1.0898,3.5522,0;2.0281,3.2065,0;8.557,-1.3131,0;8.3872,-.3276,0;7.4018,-.4974,0;7.5715,-1.4829,0;9.7775,-1.0348,0;

Duplicates CHEMBL5191489

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191489.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191489.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191489.sdf

Formula	C₃₄H₃₆F₇N₃O₅S
MW	731.73
InChIKey	WIJVFXTUILITAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.97
logP	6.808
PSA	110.79
MR	182.121
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.78522
PM7_Total_Energy_ev	-10133.48806
PM7_Electronic_Energy_ev	-110252.16003
PM7_Dipole_Debye	8.27828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.791
PM7_LUMO_Energy_ev	-1.389
PM7_COSMO_Area_square_ang	578.59
PM7_COSMO_Volue_cubic_ang	804.43
PM7_Electron_Affinity_ev	1.389
PM7_Ionization_Energy_ev	7.791
PM7_Energy_Gap_ev	6.402
PM7_Global_Hardness_ev	3.201
PM7_Global_Softness_ev	0.31240237425804435
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-0.80025
PM7_Electrophilicity_ev	3.290862230552952
OPENEYE_Name	[2-fluoro-6-(trifluoromethyl)phenyl]-[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]methanone
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4c(cccc4F)C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OCCO
Canonical_SMILES	OCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CCC)C(=O)c1c(F)cccc1C(F)(F)F)Oc1csc(c1)C(F)(F)F
InChI	1/C34H36F7N3O5S/c1-2-7-27-32(49-22-20-28(50-21-22)34(39,40)41,12-6-13-44(27)30(46)29-23(33(36,37)38)8-5-9-24(29)35)31(47)43-16-14-42(15-17-43)25-10-3-4-11-26(25)48-19-18-45/h3-5,8-11,20-21,27,45H,2,6-7,12-19H2,1H3
InChI_3D	1S/C34H36F7N3O5S/c1-2-7-27-32(49-22-20-28(50-21-22)34(39,40)41,12-6-13-44(27)30(46)29-23(33(36,37)38)8-5-9-24(29)35)31(47)43-16-14-42(15-17-43)25-10-3-4-11-26(25)48-19-18-45/h3-5,8-11,20-21,27,45H,2,6-7,12-19H2,1H3/t27-,32+/m1/s1
AuxInfo	1/0/N:28,30,1,2,3,19,29,4,7,5,6,20,21,22,23,24,25,31,32,8,9,14,11,15,12,13,26,16,10,17,18,27,33,34,43,44,45,46,47,48,49,35,37,36,40,38,39,42,41,50/E:(14,15)(16,17)(36,37,38)(39,40,41)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;;s4d10;d5;d6s12;s8d9;d7s10;d8;s10;;;s19;s19;;;s22;s23;;s18s20s26;;s26;s28s29;;s31;s11;s16;s12s22s23;s17s21s26;s18s24s25;d17;d18;s31;s14s27;s13s32;s15;s33;s33;s33;s34;s34;s34;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;/rC:5.4605,-3.9847,0;6.4465,-3.8178,0;-3.2476,5.6457,0;-2.3786,6.1407,0;4.8184,-3.218,0;6.794,-2.8746,0;-3.2505,4.6405,0;.577,-3.4584,0;-.6635,-2.4135,0;-1.5155,4.6354,0;-1.5126,5.6406,0;5.1659,-2.2748,0;6.1555,-2.0983,0;.3354,-2.4865,0;-2.3845,4.1303,0;-.2728,-3.9855,0;0,3.7604,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;4.8694,-.5697,0;3.5394,-1.6835,0;4.2241,.2009,0;2.8941,-.9129,0;.8675,1.5027,0;.8675,.4975,0;1.9046,4.3177,0;1.2132,2.441,0;1.5589,3.3794,0;8.4721,-.8203,0;7.4866,-.9901,0;-.6458,6.1393,0;-.3429,-4.983,0;4.5239,-1.5081,0;0,2.0104,0;3.2333,.0331,0;.866,4.2604,0;2.9341,1.7391,0;9.4576,-.6506,0;1.4629,-1.1481,0;6.5012,-1.1599,0;-2.3875,3.1303,0;-.1471,5.2725,0;-1.1445,7.0061,0;.221,6.638,0;.6547,-5.0531,0;-1.3404,-4.913,0;-.4129,-5.9806,0;-1.0409,-3.3445,0;5.2876,-4.4539,0;6.7658,-4.2025,0;-3.6795,5.8976,0;-2.3771,6.6407,0;4.3258,-3.3036,0;7.287,-2.7911,0;-3.685,4.3931,0;1.0402,-3.6467,0;-.9276,-1.9889,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.3017,-.8209,0;5.1915,-.1873,0;3.1064,-1.9335,0;3.7108,-2.1532,0;4.6578,.4496,0;4.0554,.6715,0;2.4604,-.6642,0;2.5731,-1.2963,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;.744,2.6139,0;1.6824,2.2682,0;1.0898,3.5522,0;2.0281,3.2065,0;8.557,-1.3131,0;8.3872,-.3276,0;7.4018,-.4974,0;7.5715,-1.4829,0;9.7775,-1.0348,0;
Duplicates	CHEMBL5191489
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191489.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191489.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191489.sdf