CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102771 (2891)

Formula C₃₄H₄₀N₆O₆S₂

MW 692.85

InChIKey URKNBPUJRVWCTQ-OBHYMBMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.11

logP 2.2378

PSA 207.62

MR 189.673

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.24725

PM7_Total_Energy_ev -7957.88498

PM7_Electronic_Energy_ev -90691.06044

PM7_Dipole_Debye 9.40826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 588.85

PM7_COSMO_Volue_cubic_ang 851.32

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.951752128666036

OPENEYE_Name (2~{S},5~{R},6~{R})-~{N}-[2-[[(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]ethyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

SMILES c1ccc(cc1)CC(=O)NC2C(=O)N3C2SC(C3C(=O)NCCNC(=O)C4C(SC5N4C(=O)C5NC(=O)Cc6ccccc6)(C)C)(C)C

Canonical_SMILES O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1

InChI 1/C34H40N6O6S2/c1-33(2)25(39-29(45)23(31(39)47-33)37-21(41)17-19-11-7-5-8-12-19)27(43)35-15-16-36-28(44)26-34(3,4)48-32-24(30(46)40(26)32)38-22(42)18-20-13-9-6-10-14-20/h5-14,23-26,31-32H,15-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/f/h35-38H

InChI_3D 1S/C34H40N6O6S2/c1-33(2)25(39-29(45)23(31(39)47-33)37-21(41)17-19-11-7-5-8-12-19)27(43)35-15-16-36-28(44)26-34(3,4)48-32-24(30(46)40(26)32)38-22(42)18-20-13-9-6-10-14-20/h5-14,23-26,31-32H,15-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t23-,24-,25+,26+,31-,32-/m1/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,33,34,31,32,11,12,17,18,19,20,21,22,15,16,13,14,23,24,25,26,37,38,39,40,35,36,45,46,43,44,41,42,47,48/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;s15;s16;s19;s20;s21;s22;s25;s25;s26;s26;s11s17;s12s18;;s33;s13s21s23;s14s22s24;s15s33;s16s34;s17s19;s18s20;d13;d14;d15;d16;d17;d18;s23s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s39;s40;/rC:-5.5104,.866,0;-7.4607,-8.3564,0;-5.0129,-.0015,0;-5.0129,1.7335,0;-6.9629,-7.4891,0;-6.9635,-9.2241,0;-4.0077,-.0015,0;-4.0077,1.7335,0;-5.9577,-7.4895,0;-5.9583,-9.2245,0;-3.5,.866,0;-5.4503,-8.3572,0;0,-1.0001,0;-1.9496,-6.4924,0;3.4665,-2.1846,0;.8677,-5.6841,0;-1.5,.866,0;-3.4503,-8.3579,0;;-1.95,-7.4925,0;1.9511,-1.3093,0;.0016,-6.1839,0;1.0001,0,0;-.9499,-7.4929,0;2.5392,-.5002,0;.5894,-6.9933,0;3.8398,.6707,0;3.2822,-1.1694,0;1.3324,-7.6626,0;1.8902,-5.8226,0;-2.5,.866,0;-4.4503,-8.3576,0;2.6002,-3.6844,0;1.734,-4.1843,0;1,-1.0001,0;-.9496,-6.4928,0;3.4663,-3.1846,0;.8679,-4.6841,0;-1,0,0;-2.95,-7.4921,0;-.7071,-1.7072,0;-2.6564,-5.785,0;4.3326,-1.6848,0;1.7337,-6.1843,0;-1,1.7321,0;-2.9506,-9.2242,0;1.9514,.3089,0;.0013,-7.8021,0;-6.0104,.866,0;-7.9607,-8.3562,0;-5.2635,-.4341,0;-5.2635,2.1662,0;-7.2133,-7.0564,0;-7.2143,-9.6566,0;-3.759,-.4352,0;-3.759,2.1673,0;-5.7088,-7.0558,0;-5.7098,-9.6583,0;0,.5,0;-1.9502,-7.9925,0;1.7477,-1.766,0;-.2017,-5.7271,0;.9219,.4939,0;-1.0282,-7.9867,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.9977,-8.0341,0;1.667,-7.2911,0;1.7038,-7.9973,0;2.2247,-6.1942,0;1.5557,-5.4509,0;2.2618,-5.4881,0;-2.5,.366,0;-2.5,1.366,0;-4.4501,-7.8576,0;-4.4505,-8.8576,0;2.3502,-3.2514,0;2.8501,-4.1175,0;1.984,-4.6173,0;1.4841,-3.7512,0;3.8993,-3.4347,0;.435,-4.434,0;-1.25,-.433,0;-3.1998,-7.059,0;

Duplicates CHEMBL102771

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102771.sdf

Formula	C₃₄H₄₀N₆O₆S₂
MW	692.85
InChIKey	URKNBPUJRVWCTQ-OBHYMBMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.11
logP	2.2378
PSA	207.62
MR	189.673
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.24725
PM7_Total_Energy_ev	-7957.88498
PM7_Electronic_Energy_ev	-90691.06044
PM7_Dipole_Debye	9.40826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	588.85
PM7_COSMO_Volue_cubic_ang	851.32
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.951752128666036
OPENEYE_Name	(2~{S},5~{R},6~{R})-~{N}-[2-[[(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]ethyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC2C(=O)N3C2SC(C3C(=O)NCCNC(=O)C4C(SC5N4C(=O)C5NC(=O)Cc6ccccc6)(C)C)(C)C
Canonical_SMILES	O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1
InChI	1/C34H40N6O6S2/c1-33(2)25(39-29(45)23(31(39)47-33)37-21(41)17-19-11-7-5-8-12-19)27(43)35-15-16-36-28(44)26-34(3,4)48-32-24(30(46)40(26)32)38-22(42)18-20-13-9-6-10-14-20/h5-14,23-26,31-32H,15-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/f/h35-38H
InChI_3D	1S/C34H40N6O6S2/c1-33(2)25(39-29(45)23(31(39)47-33)37-21(41)17-19-11-7-5-8-12-19)27(43)35-15-16-36-28(44)26-34(3,4)48-32-24(30(46)40(26)32)38-22(42)18-20-13-9-6-10-14-20/h5-14,23-26,31-32H,15-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t23-,24-,25+,26+,31-,32-/m1/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,33,34,31,32,11,12,17,18,19,20,21,22,15,16,13,14,23,24,25,26,37,38,39,40,35,36,45,46,43,44,41,42,47,48/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;s15;s16;s19;s20;s21;s22;s25;s25;s26;s26;s11s17;s12s18;;s33;s13s21s23;s14s22s24;s15s33;s16s34;s17s19;s18s20;d13;d14;d15;d16;d17;d18;s23s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s39;s40;/rC:-5.5104,.866,0;-7.4607,-8.3564,0;-5.0129,-.0015,0;-5.0129,1.7335,0;-6.9629,-7.4891,0;-6.9635,-9.2241,0;-4.0077,-.0015,0;-4.0077,1.7335,0;-5.9577,-7.4895,0;-5.9583,-9.2245,0;-3.5,.866,0;-5.4503,-8.3572,0;0,-1.0001,0;-1.9496,-6.4924,0;3.4665,-2.1846,0;.8677,-5.6841,0;-1.5,.866,0;-3.4503,-8.3579,0;;-1.95,-7.4925,0;1.9511,-1.3093,0;.0016,-6.1839,0;1.0001,0,0;-.9499,-7.4929,0;2.5392,-.5002,0;.5894,-6.9933,0;3.8398,.6707,0;3.2822,-1.1694,0;1.3324,-7.6626,0;1.8902,-5.8226,0;-2.5,.866,0;-4.4503,-8.3576,0;2.6002,-3.6844,0;1.734,-4.1843,0;1,-1.0001,0;-.9496,-6.4928,0;3.4663,-3.1846,0;.8679,-4.6841,0;-1,0,0;-2.95,-7.4921,0;-.7071,-1.7072,0;-2.6564,-5.785,0;4.3326,-1.6848,0;1.7337,-6.1843,0;-1,1.7321,0;-2.9506,-9.2242,0;1.9514,.3089,0;.0013,-7.8021,0;-6.0104,.866,0;-7.9607,-8.3562,0;-5.2635,-.4341,0;-5.2635,2.1662,0;-7.2133,-7.0564,0;-7.2143,-9.6566,0;-3.759,-.4352,0;-3.759,2.1673,0;-5.7088,-7.0558,0;-5.7098,-9.6583,0;0,.5,0;-1.9502,-7.9925,0;1.7477,-1.766,0;-.2017,-5.7271,0;.9219,.4939,0;-1.0282,-7.9867,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.9977,-8.0341,0;1.667,-7.2911,0;1.7038,-7.9973,0;2.2247,-6.1942,0;1.5557,-5.4509,0;2.2618,-5.4881,0;-2.5,.366,0;-2.5,1.366,0;-4.4501,-7.8576,0;-4.4505,-8.8576,0;2.3502,-3.2514,0;2.8501,-4.1175,0;1.984,-4.6173,0;1.4841,-3.7512,0;3.8993,-3.4347,0;.435,-4.434,0;-1.25,-.433,0;-3.1998,-7.059,0;
Duplicates	CHEMBL102771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102771.sdf