CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100040_p0 (42)

Formula C₃₃H₄₂F₄N₄O₆S₂

MW 730.84

InChIKey GCXUQJZQTKASDY-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 5.037

PSA 178.59

MR 180.691

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.48753

PM7_Total_Energy_ev -9354.50604

PM7_Electronic_Energy_ev -103430.75416

PM7_Dipole_Debye 1.89069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 615.54

PM7_COSMO_Volue_cubic_ang 839.61

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.0386952165699634

OPENEYE_Name (3~{a}~{R},5~{S},6~{S},7~{a}~{S})-~{N}-~{tert}-butyl-5-[(2~{R},3~{S})-3-[[(2~{S})-3-(4-fluorophenyl)sulfonyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-3,3~{a},4,6,7,7~{a}-hexahydro-2~{H}-thieno[3,2-c]pyridine-6-carboxamide

SMILES c1ccc(cc1)CC(C(CN2CC3CCSC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CS(=O)(=O)c4ccc(cc4)F)NC(=O)C(F)(F)F

Canonical_SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(cc1)F)NC(=O)C(F)(F)F)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C

InChI 1/C33H42F4N4O6S2/c1-32(2,3)40-30(44)26-16-28-21(13-14-48-28)17-41(26)18-27(42)24(15-20-7-5-4-6-8-20)38-29(43)25(39-31(45)33(35,36)37)19-49(46,47)23-11-9-22(34)10-12-23/h4-12,21,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/f/h38-40H

InChI_3D 1S/C33H42F4N4O6S2/c1-32(2,3)40-30(44)26-16-28-21(13-14-48-28)17-41(26)18-27(42)24(15-20-7-5-4-6-8-20)38-29(43)25(39-31(45)33(35,36)37)19-49(46,47)23-11-9-22(34)10-12-23/h4-12,21,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t21-,24+,25-,26+,27-,28+/m1/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,5,6,7,8,9,16,19,26,17,18,27,28,10,21,11,12,30,29,20,31,22,14,13,15,33,32,44,45,46,47,37,36,35,34,43,39,38,40,41,42,48,49/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(35,36,37)(46,47)/F:m/E:m/CRV:49.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s16;s13s17;s16s18;s17s21;;;;s10;;;s14s28;s26;s27s30;s15;s23s24s25;s18s20s27;s13s33;s15s29;s14s30;d13;d14;d15;;;s31;s11;s32;s32;s32;s19s22;s12s28d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;s36;s37;s43;/rC:-1.2347,-5.3499,0;-2.2347,-5.3542,0;-.7334,-4.4846,0;-2.7385,-4.4844,0;-1.2372,-3.6148,0;-9.5872,-1.662,0;-8.7176,-3.1633,0;-8.7174,-1.1581,0;-7.8478,-2.6594,0;-2.2424,-3.6103,0;-9.5829,-2.662,0;-7.8433,-1.6543,0;-1.7228,.6985,0;-4.7461,-1.0158,0;-5.2499,1.5815,0;2.6938,-.3125,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-1.6868,3.344,0;-2.9673,2.7438,0;-1.0866,2.0635,0;-2.7436,-2.745,0;-1.5143,-.8772,0;-6.1127,-.6518,0;-5.2474,-.1505,0;-3.2449,-1.8797,0;-2.3796,-1.3784,0;-5.7511,2.4468,0;-2.0269,2.4037,0;;-2.3671,1.4633,0;-5.7486,.7148,0;-3.7461,-1.0144,0;-2.063,-.2418,0;-5.2449,-1.8826,0;-4.2499,1.583,0;-7.4792,-.2877,0;-6.4767,-2.0183,0;-1.8783,-2.2437,0;-10.4482,-3.1633,0;-4.8858,2.9481,0;-6.6164,1.9456,0;-6.2524,3.3121,0;2.6938,1.3169,0;-6.978,-1.153,0;-.984,-5.7825,0;-2.4834,-5.788,0;-.2334,-4.4846,0;-3.2385,-4.4866,0;-.9866,-3.1821,0;-10.021,-1.4132,0;-8.7176,-3.6633,0;-8.7196,-.6581,0;-7.4151,-2.9101,0;3.1268,-.5625,0;2.4904,-.7693,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;3.6573,.8369,0;3.6574,.1677,0;-.1729,1.475,0;1.3035,.2497,0;1.7898,1.5029,0;-1.2166,3.1739,0;-2.1569,3.5141,0;-1.5167,3.8142,0;-2.7972,3.214,0;-3.1374,2.2737,0;-3.4375,2.9139,0;-1.2567,1.5933,0;-.9165,2.5337,0;-.6164,1.8934,0;-3.1763,-2.9956,0;-2.311,-2.4944,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-5.8621,-1.0844,0;-6.3633,-.2191,0;-4.8147,.1001,0;-3.6775,-2.1303,0;-2.6302,-.9458,0;-2.8593,1.3755,0;-6.2486,.714,0;-3.4968,-.581,0;-1.3783,-2.243,0;

Duplicates CHEMBL100040_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p0.sdf

Formula	C₃₃H₄₂F₄N₄O₆S₂
MW	730.84
InChIKey	GCXUQJZQTKASDY-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	5.037
PSA	178.59
MR	180.691
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.48753
PM7_Total_Energy_ev	-9354.50604
PM7_Electronic_Energy_ev	-103430.75416
PM7_Dipole_Debye	1.89069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	615.54
PM7_COSMO_Volue_cubic_ang	839.61
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.0386952165699634
OPENEYE_Name	(3~{a}~{R},5~{S},6~{S},7~{a}~{S})-~{N}-~{tert}-butyl-5-[(2~{R},3~{S})-3-[[(2~{S})-3-(4-fluorophenyl)sulfonyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-3,3~{a},4,6,7,7~{a}-hexahydro-2~{H}-thieno[3,2-c]pyridine-6-carboxamide
SMILES	c1ccc(cc1)CC(C(CN2CC3CCSC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CS(=O)(=O)c4ccc(cc4)F)NC(=O)C(F)(F)F
Canonical_SMILES	O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(cc1)F)NC(=O)C(F)(F)F)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI	1/C33H42F4N4O6S2/c1-32(2,3)40-30(44)26-16-28-21(13-14-48-28)17-41(26)18-27(42)24(15-20-7-5-4-6-8-20)38-29(43)25(39-31(45)33(35,36)37)19-49(46,47)23-11-9-22(34)10-12-23/h4-12,21,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/f/h38-40H
InChI_3D	1S/C33H42F4N4O6S2/c1-32(2,3)40-30(44)26-16-28-21(13-14-48-28)17-41(26)18-27(42)24(15-20-7-5-4-6-8-20)38-29(43)25(39-31(45)33(35,36)37)19-49(46,47)23-11-9-22(34)10-12-23/h4-12,21,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t21-,24+,25-,26+,27-,28+/m1/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,5,6,7,8,9,16,19,26,17,18,27,28,10,21,11,12,30,29,20,31,22,14,13,15,33,32,44,45,46,47,37,36,35,34,43,39,38,40,41,42,48,49/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(35,36,37)(46,47)/F:m/E:m/CRV:49.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s16;s13s17;s16s18;s17s21;;;;s10;;;s14s28;s26;s27s30;s15;s23s24s25;s18s20s27;s13s33;s15s29;s14s30;d13;d14;d15;;;s31;s11;s32;s32;s32;s19s22;s12s28d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;s36;s37;s43;/rC:-1.2347,-5.3499,0;-2.2347,-5.3542,0;-.7334,-4.4846,0;-2.7385,-4.4844,0;-1.2372,-3.6148,0;-9.5872,-1.662,0;-8.7176,-3.1633,0;-8.7174,-1.1581,0;-7.8478,-2.6594,0;-2.2424,-3.6103,0;-9.5829,-2.662,0;-7.8433,-1.6543,0;-1.7228,.6985,0;-4.7461,-1.0158,0;-5.2499,1.5815,0;2.6938,-.3125,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-1.6868,3.344,0;-2.9673,2.7438,0;-1.0866,2.0635,0;-2.7436,-2.745,0;-1.5143,-.8772,0;-6.1127,-.6518,0;-5.2474,-.1505,0;-3.2449,-1.8797,0;-2.3796,-1.3784,0;-5.7511,2.4468,0;-2.0269,2.4037,0;;-2.3671,1.4633,0;-5.7486,.7148,0;-3.7461,-1.0144,0;-2.063,-.2418,0;-5.2449,-1.8826,0;-4.2499,1.583,0;-7.4792,-.2877,0;-6.4767,-2.0183,0;-1.8783,-2.2437,0;-10.4482,-3.1633,0;-4.8858,2.9481,0;-6.6164,1.9456,0;-6.2524,3.3121,0;2.6938,1.3169,0;-6.978,-1.153,0;-.984,-5.7825,0;-2.4834,-5.788,0;-.2334,-4.4846,0;-3.2385,-4.4866,0;-.9866,-3.1821,0;-10.021,-1.4132,0;-8.7176,-3.6633,0;-8.7196,-.6581,0;-7.4151,-2.9101,0;3.1268,-.5625,0;2.4904,-.7693,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;3.6573,.8369,0;3.6574,.1677,0;-.1729,1.475,0;1.3035,.2497,0;1.7898,1.5029,0;-1.2166,3.1739,0;-2.1569,3.5141,0;-1.5167,3.8142,0;-2.7972,3.214,0;-3.1374,2.2737,0;-3.4375,2.9139,0;-1.2567,1.5933,0;-.9165,2.5337,0;-.6164,1.8934,0;-3.1763,-2.9956,0;-2.311,-2.4944,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-5.8621,-1.0844,0;-6.3633,-.2191,0;-4.8147,.1001,0;-3.6775,-2.1303,0;-2.6302,-.9458,0;-2.8593,1.3755,0;-6.2486,.714,0;-3.4968,-.581,0;-1.3783,-2.243,0;
Duplicates	CHEMBL100040_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p0.sdf