CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188441 (2530417)

Formula C₃₃H₃₆F₆N₄O₅S

MW 714.73

InChIKey BBMZWZFCJOLTSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 6.0639

PSA 123.68

MR 179.958

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.76427

PM7_Total_Energy_ev -9730.84204

PM7_Electronic_Energy_ev -103785.97481

PM7_Dipole_Debye 9.08209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 585.27

PM7_COSMO_Volue_cubic_ang 801.98

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 6.82

PM7_Global_Hardness_ev 3.41

PM7_Global_Softness_ev 0.2932551319648094

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.8525

PM7_Electrophilicity_ev 3.3334052785923753

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

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4cccnc4C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OCCO

Canonical_SMILES CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OCCO)C(=O)c1cccnc1C(F)(F)F

InChI 1/C33H36F6N4O5S/c1-2-7-26-31(48-22-20-27(49-21-22)32(34,35)36,11-6-13-43(26)29(45)23-8-5-12-40-28(23)33(37,38)39)30(46)42-16-14-41(15-17-42)24-9-3-4-10-25(24)47-19-18-44/h3-5,8-10,12,20-21,26,44H,2,6-7,11,13-19H2,1H3

InChI_3D 1S/C33H36F6N4O5S/c1-2-7-26-31(48-22-20-27(49-21-22)32(34,35)36,11-6-13-43(26)29(45)23-8-5-12-40-28(23)33(37,38)39)30(46)42-16-14-41(15-17-42)24-9-3-4-10-25(24)47-19-18-44/h3-5,8-10,12,20-21,26,44H,2,6-7,11,13-19H2,1H3/t26-,31+/m1/s1

AuxInfo 1/0/N:27,29,1,2,3,18,28,4,5,6,19,8,20,21,22,23,24,30,31,7,9,13,10,11,12,25,15,14,16,17,26,33,32,46,47,48,43,44,45,34,35,37,36,40,38,39,42,41,49/E:(14,15)(16,17)(34,35,36)(37,38,39)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;;s4;d5;d6s11;s7d9;d10;d7;s10;;;s18;s18;;;s21;s22;;s17s19s25;;s25;s27s28;;s30;s14;s15;d8s14;s11s21s22;s16s20s25;s17s23s24;d16;d17;s30;s13s26;s12s31;s32;s32;s32;s33;s33;s33;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;s29;s29;s30;s30;s31;s31;s40;/rC:7.182,-7.7568,0;8.1683,-7.5913,0;-.8675,.4975,0;;6.5411,-6.9891,0;8.5171,-6.6486,0;2.2993,-7.2234,0;-.8675,1.5027,0;1.0603,-6.1767,0;.8675,.4975,0;6.89,-6.0464,0;7.8798,-5.8713,0;2.0591,-6.2512,0;.8675,1.5027,0;1.4488,-7.7492,0;1.7328,-.0038,0;4.3197,-2.9682,0;.8606,-3.2654,0;1.7273,-3.7642,0;.862,-2.2602,0;6.5959,-4.3409,0;5.2643,-5.4528,0;5.9517,-3.5694,0;4.6201,-4.6813,0;2.597,-2.2627,0;2.5956,-3.2679,0;3.6382,.5508,0;2.9441,-1.3249,0;3.2912,-.387,0;10.1983,-4.5968,0;9.2125,-4.7651,0;1.735,2.0001,0;1.3772,-8.7467,0;0,2.0104,0;6.249,-5.2788,0;1.7303,-1.7538,0;4.9606,-3.7358,0;2.5995,.495,0;4.664,-2.0293,0;11.184,-4.4284,0;3.1885,-4.9144,0;8.2268,-4.9335,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;2.3747,-8.8182,0;.3798,-8.6752,0;1.3057,-9.7441,0;.6816,-7.1072,0;7.0085,-8.2257,0;8.487,-7.9765,0;-1.3001,.2469,0;0,-.5,0;6.0484,-7.074,0;9.0102,-6.5658,0;2.7622,-7.4123,0;-1.3012,1.7514,0;.7969,-5.7517,0;.6898,-3.7353,0;.3682,-3.1783,0;2.0478,-4.1479,0;1.4058,-4.147,0;.3697,-2.3473,0;.6898,-1.7908,0;7.0279,-4.5928,0;6.9186,-3.959,0;4.8309,-5.7022,0;5.435,-5.9227,0;6.3858,-3.3213,0;5.7837,-3.0985,0;4.1867,-4.4319,0;4.2985,-5.0642,0;3.0891,-2.3512,0;3.1693,.7243,0;4.1072,.3773,0;3.8118,1.0197,0;3.413,-1.4984,0;2.4752,-1.1513,0;3.7601,-.5606,0;2.8223,-.2135,0;10.2825,-5.0896,0;10.1141,-4.1039,0;9.1284,-4.2723,0;9.2967,-5.258,0;11.5033,-4.8132,0;

Duplicates CHEMBL5188441

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188441.sdf

Formula	C₃₃H₃₆F₆N₄O₅S
MW	714.73
InChIKey	BBMZWZFCJOLTSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	6.0639
PSA	123.68
MR	179.958
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.76427
PM7_Total_Energy_ev	-9730.84204
PM7_Electronic_Energy_ev	-103785.97481
PM7_Dipole_Debye	9.08209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	585.27
PM7_COSMO_Volue_cubic_ang	801.98
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	6.82
PM7_Global_Hardness_ev	3.41
PM7_Global_Softness_ev	0.2932551319648094
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.8525
PM7_Electrophilicity_ev	3.3334052785923753
OPENEYE_Name	[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]-[2-(trifluoromethyl)-3-pyridyl]methanone
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4cccnc4C(F)(F)F)Oc5cc(sc5)C(F)(F)F)OCCO
Canonical_SMILES	CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OCCO)C(=O)c1cccnc1C(F)(F)F
InChI	1/C33H36F6N4O5S/c1-2-7-26-31(48-22-20-27(49-21-22)32(34,35)36,11-6-13-43(26)29(45)23-8-5-12-40-28(23)33(37,38)39)30(46)42-16-14-41(15-17-42)24-9-3-4-10-25(24)47-19-18-44/h3-5,8-10,12,20-21,26,44H,2,6-7,11,13-19H2,1H3
InChI_3D	1S/C33H36F6N4O5S/c1-2-7-26-31(48-22-20-27(49-21-22)32(34,35)36,11-6-13-43(26)29(45)23-8-5-12-40-28(23)33(37,38)39)30(46)42-16-14-41(15-17-42)24-9-3-4-10-25(24)47-19-18-44/h3-5,8-10,12,20-21,26,44H,2,6-7,11,13-19H2,1H3/t26-,31+/m1/s1
AuxInfo	1/0/N:27,29,1,2,3,18,28,4,5,6,19,8,20,21,22,23,24,30,31,7,9,13,10,11,12,25,15,14,16,17,26,33,32,46,47,48,43,44,45,34,35,37,36,40,38,39,42,41,49/E:(14,15)(16,17)(34,35,36)(37,38,39)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;;s4;d5;d6s11;s7d9;d10;d7;s10;;;s18;s18;;;s21;s22;;s17s19s25;;s25;s27s28;;s30;s14;s15;d8s14;s11s21s22;s16s20s25;s17s23s24;d16;d17;s30;s13s26;s12s31;s32;s32;s32;s33;s33;s33;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;s29;s29;s30;s30;s31;s31;s40;/rC:7.182,-7.7568,0;8.1683,-7.5913,0;-.8675,.4975,0;;6.5411,-6.9891,0;8.5171,-6.6486,0;2.2993,-7.2234,0;-.8675,1.5027,0;1.0603,-6.1767,0;.8675,.4975,0;6.89,-6.0464,0;7.8798,-5.8713,0;2.0591,-6.2512,0;.8675,1.5027,0;1.4488,-7.7492,0;1.7328,-.0038,0;4.3197,-2.9682,0;.8606,-3.2654,0;1.7273,-3.7642,0;.862,-2.2602,0;6.5959,-4.3409,0;5.2643,-5.4528,0;5.9517,-3.5694,0;4.6201,-4.6813,0;2.597,-2.2627,0;2.5956,-3.2679,0;3.6382,.5508,0;2.9441,-1.3249,0;3.2912,-.387,0;10.1983,-4.5968,0;9.2125,-4.7651,0;1.735,2.0001,0;1.3772,-8.7467,0;0,2.0104,0;6.249,-5.2788,0;1.7303,-1.7538,0;4.9606,-3.7358,0;2.5995,.495,0;4.664,-2.0293,0;11.184,-4.4284,0;3.1885,-4.9144,0;8.2268,-4.9335,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;2.3747,-8.8182,0;.3798,-8.6752,0;1.3057,-9.7441,0;.6816,-7.1072,0;7.0085,-8.2257,0;8.487,-7.9765,0;-1.3001,.2469,0;0,-.5,0;6.0484,-7.074,0;9.0102,-6.5658,0;2.7622,-7.4123,0;-1.3012,1.7514,0;.7969,-5.7517,0;.6898,-3.7353,0;.3682,-3.1783,0;2.0478,-4.1479,0;1.4058,-4.147,0;.3697,-2.3473,0;.6898,-1.7908,0;7.0279,-4.5928,0;6.9186,-3.959,0;4.8309,-5.7022,0;5.435,-5.9227,0;6.3858,-3.3213,0;5.7837,-3.0985,0;4.1867,-4.4319,0;4.2985,-5.0642,0;3.0891,-2.3512,0;3.1693,.7243,0;4.1072,.3773,0;3.8118,1.0197,0;3.413,-1.4984,0;2.4752,-1.1513,0;3.7601,-.5606,0;2.8223,-.2135,0;10.2825,-5.0896,0;10.1141,-4.1039,0;9.1284,-4.2723,0;9.2967,-5.258,0;11.5033,-4.8132,0;
Duplicates	CHEMBL5188441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188441.sdf