CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100040_p7 (43)

Formula C₃₃H₄₃F₄N₄O₆S₂

MW 731.85

InChIKey GCXUQJZQTKASDY-FYDAJBEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 5.2512

PSA 179.79

MR 181.654

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.53362

PM7_Total_Energy_ev -9362.24308

PM7_Electronic_Energy_ev -106265.19634

PM7_Dipole_Debye 10.31906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.102

PM7_LUMO_Energy_ev -3.252

PM7_COSMO_Area_square_ang 595.67

PM7_COSMO_Volue_cubic_ang 837.35

PM7_Electron_Affinity_ev 3.252

PM7_Ionization_Energy_ev 11.102

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -7.177

PM7_Electronigativity_ev 7.177

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 6.561697961783439

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]-2,3,3~{a},4,5,6,7,7~{a}-octahydrothieno[3,2-c]pyridin-5-ium-6-carboxamide

SMILES c1ccc(cc1)CC(C(C[NH+]2CC3CCSC3CC2C(=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)C[N@@H+]1C[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)/p+1/fC33H43F4N4O6S2/h38-41H/q+1

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)/p+1/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:2.4954,-4.8907,0;2.3227,-3.9057,0;1.7324,-5.5372,0;1.3775,-3.5637,0;.7872,-5.1952,0;-7.4795,-4.863,0;-6.8892,-3.2315,0;-6.5343,-5.205,0;-5.944,-3.5735,0;.6049,-4.2067,0;-7.6522,-3.878,0;-5.7617,-4.5619,0;-.9845,.8302,0;-2.6005,-4.6422,0;-2.6366,-7.2877,0;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;-3.5977,1.2438,0;-2.7888,2.4039,0;-2.4376,.4349,0;-.3354,-3.8665,0;-.5954,-1.6456,0;-3.881,-5.2424,0;-2.9407,-5.5826,0;-1.2758,-3.5263,0;-.9356,-2.586,0;-2.9768,-8.2281,0;-2.6132,1.4194,0;;-1.6288,1.595,0;-3.2809,-6.5229,0;-1.616,-4.4667,0;-1.3246,-.1102,0;-3.2447,-3.8774,0;-1.6521,-7.1122,0;-5.1616,-5.8425,0;-4.4812,-3.9618,0;-1.8759,-2.2458,0;-8.5926,-3.5378,0;-2.0365,-8.5683,0;-3.9172,-7.8879,0;-3.317,-9.1684,0;2.6938,1.3169,0;-4.8214,-4.9021,0;2.9656,-5.0608,0;2.7056,-3.5841,0;1.8209,-6.0293,0;1.2911,-3.0712,0;.4058,-5.5185,0;-7.8624,-5.1846,0;-6.9777,-2.7394,0;-6.4479,-5.6975,0;-5.5626,-3.2502,0;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;-3.5099,.7516,0;-3.6855,1.736,0;-4.0899,1.156,0;-3.281,2.3161,0;-2.2966,2.4917,0;-2.8766,2.8961,0;-1.9454,.5227,0;-2.9299,.3471,0;-2.3498,-.0573,0;-.1653,-3.3963,0;-.5055,-4.3367,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-3.7109,-4.7722,0;-4.0511,-5.7125,0;-2.4705,-5.7527,0;-1.746,-3.3562,0;-.4654,-2.7561,0;-1.4587,2.0652,0;-3.7731,-6.6107,0;-1.2939,-4.8491,0;-1.9637,-1.7535,0;-.4925,.0863,0;

Duplicates CHEMBL100040_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p7.sdf

Formula	C₃₃H₄₃F₄N₄O₆S₂
MW	731.85
InChIKey	GCXUQJZQTKASDY-FYDAJBEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	5.2512
PSA	179.79
MR	181.654
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.53362
PM7_Total_Energy_ev	-9362.24308
PM7_Electronic_Energy_ev	-106265.19634
PM7_Dipole_Debye	10.31906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.102
PM7_LUMO_Energy_ev	-3.252
PM7_COSMO_Area_square_ang	595.67
PM7_COSMO_Volue_cubic_ang	837.35
PM7_Electron_Affinity_ev	3.252
PM7_Ionization_Energy_ev	11.102
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-7.177
PM7_Electronigativity_ev	7.177
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	6.561697961783439
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]-2,3,3~{a},4,5,6,7,7~{a}-octahydrothieno[3,2-c]pyridin-5-ium-6-carboxamide
SMILES	c1ccc(cc1)CC(C(C[NH+]2CC3CCSC3CC2C(=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)C[N@@H+]1C[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)/p+1/fC33H43F4N4O6S2/h38-41H/q+1
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)/p+1/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:2.4954,-4.8907,0;2.3227,-3.9057,0;1.7324,-5.5372,0;1.3775,-3.5637,0;.7872,-5.1952,0;-7.4795,-4.863,0;-6.8892,-3.2315,0;-6.5343,-5.205,0;-5.944,-3.5735,0;.6049,-4.2067,0;-7.6522,-3.878,0;-5.7617,-4.5619,0;-.9845,.8302,0;-2.6005,-4.6422,0;-2.6366,-7.2877,0;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;-3.5977,1.2438,0;-2.7888,2.4039,0;-2.4376,.4349,0;-.3354,-3.8665,0;-.5954,-1.6456,0;-3.881,-5.2424,0;-2.9407,-5.5826,0;-1.2758,-3.5263,0;-.9356,-2.586,0;-2.9768,-8.2281,0;-2.6132,1.4194,0;;-1.6288,1.595,0;-3.2809,-6.5229,0;-1.616,-4.4667,0;-1.3246,-.1102,0;-3.2447,-3.8774,0;-1.6521,-7.1122,0;-5.1616,-5.8425,0;-4.4812,-3.9618,0;-1.8759,-2.2458,0;-8.5926,-3.5378,0;-2.0365,-8.5683,0;-3.9172,-7.8879,0;-3.317,-9.1684,0;2.6938,1.3169,0;-4.8214,-4.9021,0;2.9656,-5.0608,0;2.7056,-3.5841,0;1.8209,-6.0293,0;1.2911,-3.0712,0;.4058,-5.5185,0;-7.8624,-5.1846,0;-6.9777,-2.7394,0;-6.4479,-5.6975,0;-5.5626,-3.2502,0;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;-3.5099,.7516,0;-3.6855,1.736,0;-4.0899,1.156,0;-3.281,2.3161,0;-2.2966,2.4917,0;-2.8766,2.8961,0;-1.9454,.5227,0;-2.9299,.3471,0;-2.3498,-.0573,0;-.1653,-3.3963,0;-.5055,-4.3367,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-3.7109,-4.7722,0;-4.0511,-5.7125,0;-2.4705,-5.7527,0;-1.746,-3.3562,0;-.4654,-2.7561,0;-1.4587,2.0652,0;-3.7731,-6.6107,0;-1.2939,-4.8491,0;-1.9637,-1.7535,0;-.4925,.0863,0;
Duplicates	CHEMBL100040_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100040_p7.sdf