CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189996 (2532157)

Formula C₃₂H₃₈F₂N₆O₇S₂

MW 720.81

InChIKey BCTDTDIGWKYFBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 10

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.38

logP 2.4164

PSA 231.63

MR 177.473

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.17212

PM7_Total_Energy_ev -8908.61112

PM7_Electronic_Energy_ev -90801.48761

PM7_Dipole_Debye 5.53838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 665.05

PM7_COSMO_Volue_cubic_ang 803.58

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.1507366422210583

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{S})-6-(butylsulfanylmethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-tetrahydropyran-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,5-diol

SMILES c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CSCCCC)O)n5cc(nn5)c6cccc(c6)F)O)CO)O

Canonical_SMILES CCCCSC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O

InChI 1/C32H38F2N6O7S2/c1-2-3-10-48-16-24-28(43)26(40-14-22(36-38-40)18-7-5-9-20(34)12-18)30(45)32(47-24)49-31-29(44)25(27(42)23(15-41)46-31)39-13-21(35-37-39)17-6-4-8-19(33)11-17/h4-9,11-14,23-32,41-45H,2-3,10,15-16H2,1H3

InChI_3D 1S/C32H38F2N6O7S2/c1-2-3-10-48-16-24-28(43)26(40-14-22(36-38-40)18-7-5-9-20(34)12-18)30(45)32(47-24)49-31-29(44)25(27(42)23(15-41)46-31)39-13-21(35-37-39)17-6-4-8-19(33)11-17/h4-9,11-14,23-32,41-45H,2-3,10,15-16H2,1H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+/m1/s1

AuxInfo 1/0/N:27,30,31,1,2,3,4,5,6,32,7,8,9,10,28,29,11,12,13,14,15,16,23,24,17,18,19,20,21,22,25,26,46,47,33,34,35,36,37,38,45,41,42,43,44,39,40,49,48/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9s11;d10s12;;;s17;s18;s17;s18;s19;s20;s21;s22;;s23;s24;s27;s30;s31;s15;s16;d33;d34;s9s17s35;s10s18s36;s23s25;s24s26;s19;s20;s21;s22;s28;s13;s14;s25s26;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;s43;s44;s45;/rC:-.4635,-3.4856,0;-5.4782,9.5907,0;.1219,-2.6747,0;-4.8904,8.7816,0;-1.4632,-3.3806,0;-6.4776,9.4827,0;-1.2821,-1.6551,0;-6.2912,7.7577,0;;-5.0041,6.1065,0;-.2823,-1.76,0;-5.2918,7.8657,0;-1.8775,-2.4649,0;-6.8892,8.5657,0;.3065,-.9518,0;-4.7005,7.0593,0;.8058,1.5908,0;-4.1923,3.7682,0;1.15,2.5297,0;-4.5366,2.8293,0;-.1785,1.4137,0;-3.2081,3.9453,0;.5034,3.2994,0;-3.89,2.0596,0;-.825,2.1834,0;-2.5616,3.1756,0;-7.7249,-1.301,0;-.0895,4.9459,0;-4.7567,1.5608,0;-8.2237,-.4343,0;-7.3569,.0645,0;-6.4902,.5633,0;1.308,-.9518,0;-3.699,7.0623,0;1.6198,0,0;-3.3843,6.1115,0;.8073,.5908,0;-4.195,5.5182,0;-.4874,3.1301,0;-2.8992,2.2289,0;2.6643,1.6526,0;-6.0509,3.7064,0;-1.6927,.5364,0;-1.6939,4.8226,0;-.4284,5.8867,0;-2.8721,-2.3605,0;-7.8834,8.4582,0;-1.6933,2.6795,0;-5.6235,1.0621,0;-.2594,-3.942,0;-5.2755,10.0477,0;.6191,-2.7269,0;-4.3933,8.8354,0;-1.7558,-3.786,0;-6.7715,9.8872,0;-1.4841,-1.1978,0;-6.4919,7.2998,0;-.4756,.1543,0;-5.4792,5.9508,0;1.2981,1.5038,0;-4.6847,3.8552,0;1.4716,2.9126,0;-4.8581,2.4464,0;-.0063,.9443,0;-3.3803,4.4147,0;.9368,3.5488,0;-3.7206,1.5892,0;-1.1454,1.7996,0;-2.2411,3.5594,0;-8.1582,-1.5504,0;-7.2915,-1.0516,0;-7.4755,-1.7344,0;.3809,5.1153,0;-.56,4.7764,0;-5.0061,1.9942,0;-4.5073,1.1275,0;-8.657,-.6837,0;-8.473,-.0009,0;-7.1075,-.3689,0;-7.6063,.4979,0;-6.2408,.1299,0;-6.7396,.9966,0;3.0977,1.902,0;-6.4843,3.457,0;-2.1261,.7858,0;-1.6947,5.3226,0;-.1057,6.2686,0;

Duplicates CHEMBL5189996

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189996.sdf

Formula	C₃₂H₃₈F₂N₆O₇S₂
MW	720.81
InChIKey	BCTDTDIGWKYFBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	10
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.38
logP	2.4164
PSA	231.63
MR	177.473
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.17212
PM7_Total_Energy_ev	-8908.61112
PM7_Electronic_Energy_ev	-90801.48761
PM7_Dipole_Debye	5.53838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	665.05
PM7_COSMO_Volue_cubic_ang	803.58
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.1507366422210583
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{S})-6-(butylsulfanylmethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-tetrahydropyran-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
SMILES	c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CSCCCC)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
Canonical_SMILES	CCCCSC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O
InChI	1/C32H38F2N6O7S2/c1-2-3-10-48-16-24-28(43)26(40-14-22(36-38-40)18-7-5-9-20(34)12-18)30(45)32(47-24)49-31-29(44)25(27(42)23(15-41)46-31)39-13-21(35-37-39)17-6-4-8-19(33)11-17/h4-9,11-14,23-32,41-45H,2-3,10,15-16H2,1H3
InChI_3D	1S/C32H38F2N6O7S2/c1-2-3-10-48-16-24-28(43)26(40-14-22(36-38-40)18-7-5-9-20(34)12-18)30(45)32(47-24)49-31-29(44)25(27(42)23(15-41)46-31)39-13-21(35-37-39)17-6-4-8-19(33)11-17/h4-9,11-14,23-32,41-45H,2-3,10,15-16H2,1H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+/m1/s1
AuxInfo	1/0/N:27,30,31,1,2,3,4,5,6,32,7,8,9,10,28,29,11,12,13,14,15,16,23,24,17,18,19,20,21,22,25,26,46,47,33,34,35,36,37,38,45,41,42,43,44,39,40,49,48/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9s11;d10s12;;;s17;s18;s17;s18;s19;s20;s21;s22;;s23;s24;s27;s30;s31;s15;s16;d33;d34;s9s17s35;s10s18s36;s23s25;s24s26;s19;s20;s21;s22;s28;s13;s14;s25s26;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;s43;s44;s45;/rC:-.4635,-3.4856,0;-5.4782,9.5907,0;.1219,-2.6747,0;-4.8904,8.7816,0;-1.4632,-3.3806,0;-6.4776,9.4827,0;-1.2821,-1.6551,0;-6.2912,7.7577,0;;-5.0041,6.1065,0;-.2823,-1.76,0;-5.2918,7.8657,0;-1.8775,-2.4649,0;-6.8892,8.5657,0;.3065,-.9518,0;-4.7005,7.0593,0;.8058,1.5908,0;-4.1923,3.7682,0;1.15,2.5297,0;-4.5366,2.8293,0;-.1785,1.4137,0;-3.2081,3.9453,0;.5034,3.2994,0;-3.89,2.0596,0;-.825,2.1834,0;-2.5616,3.1756,0;-7.7249,-1.301,0;-.0895,4.9459,0;-4.7567,1.5608,0;-8.2237,-.4343,0;-7.3569,.0645,0;-6.4902,.5633,0;1.308,-.9518,0;-3.699,7.0623,0;1.6198,0,0;-3.3843,6.1115,0;.8073,.5908,0;-4.195,5.5182,0;-.4874,3.1301,0;-2.8992,2.2289,0;2.6643,1.6526,0;-6.0509,3.7064,0;-1.6927,.5364,0;-1.6939,4.8226,0;-.4284,5.8867,0;-2.8721,-2.3605,0;-7.8834,8.4582,0;-1.6933,2.6795,0;-5.6235,1.0621,0;-.2594,-3.942,0;-5.2755,10.0477,0;.6191,-2.7269,0;-4.3933,8.8354,0;-1.7558,-3.786,0;-6.7715,9.8872,0;-1.4841,-1.1978,0;-6.4919,7.2998,0;-.4756,.1543,0;-5.4792,5.9508,0;1.2981,1.5038,0;-4.6847,3.8552,0;1.4716,2.9126,0;-4.8581,2.4464,0;-.0063,.9443,0;-3.3803,4.4147,0;.9368,3.5488,0;-3.7206,1.5892,0;-1.1454,1.7996,0;-2.2411,3.5594,0;-8.1582,-1.5504,0;-7.2915,-1.0516,0;-7.4755,-1.7344,0;.3809,5.1153,0;-.56,4.7764,0;-5.0061,1.9942,0;-4.5073,1.1275,0;-8.657,-.6837,0;-8.473,-.0009,0;-7.1075,-.3689,0;-7.6063,.4979,0;-6.2408,.1299,0;-6.7396,.9966,0;3.0977,1.902,0;-6.4843,3.457,0;-2.1261,.7858,0;-1.6947,5.3226,0;-.1057,6.2686,0;
Duplicates	CHEMBL5189996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189996.sdf