CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104823_t0 (5024)

Formula C₄₂H₂₈N₄O₇S₂

MW 764.83

InChIKey OORGGNYDIUQRDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 55

Number_Rings 8

Number_Bonds 91

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.11

logP 9.4131

PSA 221.77

MR 210.862

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.39216

PM7_Total_Energy_ev -8697.58988

PM7_Electronic_Energy_ev -101701.80329

PM7_Dipole_Debye 6.00111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 625.93

PM7_COSMO_Volue_cubic_ang 868.47

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 3.6541714285714284

OPENEYE_Name (~{Z})-[3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]-[3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]imino-oxido-ammonium

SMILES c1cc(cc(c1)N=[N+](c2cccc(c2)C(=O)c3ccc(cc3)Cc4nc5c(c(cs5)C)c(=O)o4)[O-])C(=O)c6ccc(cc6)Cc7nc8c(c(cs8)C)c(=O)o7

Canonical_SMILES O/[N](=Nc1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C)/c1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C

InChI 1/C42H28N4O7S2/c1-23-21-54-39-35(23)41(49)52-33(43-39)17-25-9-13-27(14-10-25)37(47)29-5-3-7-31(19-29)45-46(51)32-8-4-6-30(20-32)38(48)28-15-11-26(12-16-28)18-34-44-40-36(42(50)53-34)24(2)22-55-40/h3-16,19-22H,17-18H2,1-2H3

InChI_3D 1S/C42H29N4O7S2/c1-23-21-54-39-35(23)41(49)52-33(43-39)17-25-9-13-27(14-10-25)37(47)29-5-3-7-31(19-29)45-46(51)32-8-4-6-30(20-32)38(48)28-15-11-26(12-16-28)18-34-44-40-36(42(50)53-34)24(2)22-55-40/h3-16,19-22H,17-18H2,1-2H3,(H,45,51)

AuxInfo 1/0/N:39,40,1,2,3,4,13,14,9,10,11,12,5,6,7,8,41,42,15,16,17,18,27,28,25,26,21,22,23,24,29,30,35,36,19,20,37,38,31,32,33,34,43,44,45,46,50,51,48,49,47,52,53,54,55/E:(9,10)(11,12)(13,14)(15,16)/CRV:46.5/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;;;;;;;s5d6;s7d8;s3d15;s4d16;s9d10;s11d12;d17s19;d18s20;d13s15;d14s16;d19;d20;s19;s20;;;s21s23;s22s24;s27;s28;s25s35;s26s36;s31d35;s32d36;s29;s30w45;s46;d33;d34;d37;d38;s33s35;s34s36;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;/rC:-4.1114,-5.3873,0;-9.3256,-7.4125,0;-4.1172,-4.3872,0;-9.3199,-8.4125,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-9.3124,-12.1638,0;-10.182,-10.6625,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-10.1822,-12.6676,0;-11.0518,-11.1663,0;-4.9805,-5.8923,0;-8.4565,-6.9074,0;-5.8523,-4.3923,0;-7.5848,-8.4075,0;3.2858,.5022,0;-16.0728,-13.676,0;1.736,1.0058,0;-14.523,-14.1796,0;-3.4703,-2.0101,0;-9.3167,-11.1638,0;-4.9832,-3.8872,0;-8.4539,-8.9126,0;-1.7306,-1.0024,0;-11.0564,-12.1714,0;2.6938,1.3168,0;-15.4808,-14.4906,0;-5.8554,-5.3974,0;-7.5817,-7.4023,0;1.736,-.0013,0;-14.523,-13.1725,0;.868,1.5137,0;-13.655,-14.6875,0;;-12.787,-13.1738,0;-4.9846,-2.8872,0;-8.4514,-10.6626,0;3.0028,2.2678,0;-15.7899,-15.4417,0;-.8653,-.5012,0;-11.9217,-12.6726,0;.868,-.4979,0;-13.655,-12.6759,0;-6.72,-5.8999,0;-6.7171,-6.8999,0;-5.8497,-7.3974,0;.868,2.5137,0;-13.655,-15.6875,0;-5.8513,-2.3884,0;-7.5847,-11.1614,0;0,1.0058,0;-12.787,-14.1796,0;2.6938,-.3126,0;-15.4808,-12.8612,0;-3.6773,-5.6354,0;-9.7597,-7.1644,0;-3.6849,-4.136,0;-9.7522,-8.6637,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-8.8787,-12.4126,0;-10.182,-10.1625,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-10.1801,-13.1676,0;-11.4845,-10.9156,0;-4.9776,-6.3923,0;-8.4594,-6.4074,0;-6.2853,-4.1422,0;-7.1518,-8.6575,0;3.7858,.5022,0;-16.5728,-13.6761,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-15.3143,-15.5962,0;-16.2654,-15.2872,0;-15.9444,-15.9172,0;-1.1159,-.0686,0;-.6147,-.9339,0;-11.6711,-13.1053,0;-12.1723,-12.24,0;

Duplicates CHEMBL104823_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104823_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104823_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104823_t0.sdf

Formula	C₄₂H₂₈N₄O₇S₂
MW	764.83
InChIKey	OORGGNYDIUQRDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	55
Number_Rings	8
Number_Bonds	91
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.11
logP	9.4131
PSA	221.77
MR	210.862
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.39216
PM7_Total_Energy_ev	-8697.58988
PM7_Electronic_Energy_ev	-101701.80329
PM7_Dipole_Debye	6.00111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	625.93
PM7_COSMO_Volue_cubic_ang	868.47
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	3.6541714285714284
OPENEYE_Name	(~{Z})-[3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]-[3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]imino-oxido-ammonium
SMILES	c1cc(cc(c1)N=[N+](c2cccc(c2)C(=O)c3ccc(cc3)Cc4nc5c(c(cs5)C)c(=O)o4)[O-])C(=O)c6ccc(cc6)Cc7nc8c(c(cs8)C)c(=O)o7
Canonical_SMILES	O/[N](=Nc1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C)/c1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C
InChI	1/C42H28N4O7S2/c1-23-21-54-39-35(23)41(49)52-33(43-39)17-25-9-13-27(14-10-25)37(47)29-5-3-7-31(19-29)45-46(51)32-8-4-6-30(20-32)38(48)28-15-11-26(12-16-28)18-34-44-40-36(42(50)53-34)24(2)22-55-40/h3-16,19-22H,17-18H2,1-2H3
InChI_3D	1S/C42H29N4O7S2/c1-23-21-54-39-35(23)41(49)52-33(43-39)17-25-9-13-27(14-10-25)37(47)29-5-3-7-31(19-29)45-46(51)32-8-4-6-30(20-32)38(48)28-15-11-26(12-16-28)18-34-44-40-36(42(50)53-34)24(2)22-55-40/h3-16,19-22H,17-18H2,1-2H3,(H,45,51)
AuxInfo	1/0/N:39,40,1,2,3,4,13,14,9,10,11,12,5,6,7,8,41,42,15,16,17,18,27,28,25,26,21,22,23,24,29,30,35,36,19,20,37,38,31,32,33,34,43,44,45,46,50,51,48,49,47,52,53,54,55/E:(9,10)(11,12)(13,14)(15,16)/CRV:46.5/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;;;;;;;s5d6;s7d8;s3d15;s4d16;s9d10;s11d12;d17s19;d18s20;d13s15;d14s16;d19;d20;s19;s20;;;s21s23;s22s24;s27;s28;s25s35;s26s36;s31d35;s32d36;s29;s30w45;s46;d33;d34;d37;d38;s33s35;s34s36;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;/rC:-4.1114,-5.3873,0;-9.3256,-7.4125,0;-4.1172,-4.3872,0;-9.3199,-8.4125,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-9.3124,-12.1638,0;-10.182,-10.6625,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-10.1822,-12.6676,0;-11.0518,-11.1663,0;-4.9805,-5.8923,0;-8.4565,-6.9074,0;-5.8523,-4.3923,0;-7.5848,-8.4075,0;3.2858,.5022,0;-16.0728,-13.676,0;1.736,1.0058,0;-14.523,-14.1796,0;-3.4703,-2.0101,0;-9.3167,-11.1638,0;-4.9832,-3.8872,0;-8.4539,-8.9126,0;-1.7306,-1.0024,0;-11.0564,-12.1714,0;2.6938,1.3168,0;-15.4808,-14.4906,0;-5.8554,-5.3974,0;-7.5817,-7.4023,0;1.736,-.0013,0;-14.523,-13.1725,0;.868,1.5137,0;-13.655,-14.6875,0;;-12.787,-13.1738,0;-4.9846,-2.8872,0;-8.4514,-10.6626,0;3.0028,2.2678,0;-15.7899,-15.4417,0;-.8653,-.5012,0;-11.9217,-12.6726,0;.868,-.4979,0;-13.655,-12.6759,0;-6.72,-5.8999,0;-6.7171,-6.8999,0;-5.8497,-7.3974,0;.868,2.5137,0;-13.655,-15.6875,0;-5.8513,-2.3884,0;-7.5847,-11.1614,0;0,1.0058,0;-12.787,-14.1796,0;2.6938,-.3126,0;-15.4808,-12.8612,0;-3.6773,-5.6354,0;-9.7597,-7.1644,0;-3.6849,-4.136,0;-9.7522,-8.6637,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-8.8787,-12.4126,0;-10.182,-10.1625,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-10.1801,-13.1676,0;-11.4845,-10.9156,0;-4.9776,-6.3923,0;-8.4594,-6.4074,0;-6.2853,-4.1422,0;-7.1518,-8.6575,0;3.7858,.5022,0;-16.5728,-13.6761,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-15.3143,-15.5962,0;-16.2654,-15.2872,0;-15.9444,-15.9172,0;-1.1159,-.0686,0;-.6147,-.9339,0;-11.6711,-13.1053,0;-12.1723,-12.24,0;
Duplicates	CHEMBL104823_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104823_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104823_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104823_t0.sdf