CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188764_s0_t0 (2530763)

Formula C₃₂H₂₆N₁₂O₄S₂

MW 706.76

InChIKey FWCYYLOOXXDFHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 16

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 6.06

logP 9.5684

PSA 262.22

MR 206.103

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 310.496

PM7_Total_Energy_ev -8037.99513

PM7_Electronic_Energy_ev -88706.5927

PM7_Dipole_Debye 18.53391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 563.48

PM7_COSMO_Volue_cubic_ang 821.87

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 3.695619156214367

OPENEYE_Name (~{E})-[4-methyl-2-[(3~{S})-3-[4-[(3~{S})-2-[4-methyl-5-[(~{E})-(4-nitrophenyl)azo]thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dihydropyrazol-2-yl]thiazol-5-yl]-(4-nitrophenyl)diazene

SMILES c1cc(ccc1C2CC=NN2c3nc(c(s3)N=Nc4ccc(cc4)[N+](=O)[O-])C)C5CC=NN5c6nc(c(s6)N=Nc7ccc(cc7)[N+](=O)[O-])C

Canonical_SMILES Cc1nc(sc1/N=N/c1ccc(cc1)[N](=O)O)N1N=CC[C@H]1c1ccc(cc1)[C@@H]1CC=NN1c1nc(c(s1)/N=N/c1ccc(cc1)[N](=O)O)C

InChI 1/C32H26N12O4S2/c1-19-29(39-37-23-7-11-25(12-8-23)43(45)46)49-31(35-19)41-27(15-17-33-41)21-3-5-22(6-4-21)28-16-18-34-42(28)32-36-20(2)30(50-32)40-38-24-9-13-26(14-10-24)44(47)48/h3-14,17-18,27-28H,15-16H2,1-2H3

InChI_3D 1S/C32H28N12O4S2/c1-19-29(39-37-23-7-11-25(12-8-23)43(45)46)49-31(35-19)41-27(15-17-33-41)21-3-5-22(6-4-21)28-16-18-34-42(28)32-36-20(2)30(50-32)40-38-24-9-13-26(14-10-24)44(47)48/h3-14,17-18,27-28H,15-16H2,1-2H3,(H,45,46)(H,47,48)/b39-37+,40-38+/t27-,28-/m0/s1

AuxInfo 1/0/N:31,32,1,3,2,4,5,6,7,8,9,10,11,12,27,28,25,26,19,20,13,14,15,16,17,18,29,30,21,22,23,24,35,36,33,34,37,38,39,40,41,42,43,44,45,47,46,48,49,50/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)(49,50)/CRV:43.5,44.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+O-O-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s6;d7;s8;s1d3;s2d4;s5d6;s7d8;s9d10;s11d12;;;d19;d20;;;;;s25;s26;s13s27;s14s28;s19;s20;s19d23;s20d24;d25;d26;s15;s16;s21w37;s22w38;s23s29s35;s24s30s36;s17;s18;s43;s44;d43;d44;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:5.219,-.425,0;5.889,-1.1744,0;3.9257,-1.5815,0;4.5957,-2.3309,0;-3.6927,.2282,0;-3.1572,1.8785,0;13.5142,-2.9917,0;12.9787,-4.642,0;-4.6488,.5384,0;-4.1133,2.1887,0;14.4703,-3.3019,0;13.9348,-4.9522,0;4.2407,-.6324,0;5.5808,-2.1311,0;-2.9517,.8998,0;12.7732,-3.6633,0;-4.864,1.5203,0;14.6855,-4.2838,0;;9.8215,-2.7635,0;-.3065,.9519,0;10.128,-3.7154,0;1.3131,.9519,0;8.5084,-3.7154,0;3.5797,2.2088,0;6.2418,-4.9723,0;3.8864,1.2554,0;5.9351,-4.0189,0;3.0742,.6721,0;6.7472,-3.4356,0;-.5889,-.8082,0;10.4104,-1.9553,0;1.0014,0,0;8.8201,-2.7635,0;2.5781,2.2141,0;7.2434,-4.9776,0;-2.0006,.5911,0;11.8221,-3.3546,0;-1.2577,1.2606,0;11.0792,-4.0241,0;2.2646,1.2597,0;7.5569,-4.0232,0;-5.8152,1.8289,0;15.6367,-4.5924,0;-6.558,1.1595,0;16.3795,-3.923,0;-6.0234,2.807,0;15.8449,-5.5705,0;.5007,1.5426,0;9.3208,-4.3061,0;5.3745,.0502,0;6.3782,-1.0707,0;3.4361,-1.6831,0;4.4381,-2.8054,0;-3.5878,-.2607,0;-2.7853,2.2127,0;13.4093,-2.5028,0;12.6068,-4.9762,0;-5.0193,.2026,0;-4.216,2.6781,0;14.8408,-2.9661,0;14.0375,-5.4416,0;3.8752,2.6121,0;5.9463,-5.3756,0;4.3439,1.4571,0;4.1344,.8213,0;5.4775,-4.2206,0;5.6871,-3.5848,0;2.7391,.301,0;7.0823,-3.0645,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;10.0062,-1.6608,0;10.8145,-2.2497,0;10.7048,-1.5512,0;

Duplicates CHEMBL5188764_s0_t0;CHEMBL5188764_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188764_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188764_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188764_s0_t0.sdf

Formula	C₃₂H₂₆N₁₂O₄S₂
MW	706.76
InChIKey	FWCYYLOOXXDFHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	16
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	6.06
logP	9.5684
PSA	262.22
MR	206.103
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	310.496
PM7_Total_Energy_ev	-8037.99513
PM7_Electronic_Energy_ev	-88706.5927
PM7_Dipole_Debye	18.53391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	563.48
PM7_COSMO_Volue_cubic_ang	821.87
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	3.695619156214367
OPENEYE_Name	(~{E})-[4-methyl-2-[(3~{S})-3-[4-[(3~{S})-2-[4-methyl-5-[(~{E})-(4-nitrophenyl)azo]thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dihydropyrazol-2-yl]thiazol-5-yl]-(4-nitrophenyl)diazene
SMILES	c1cc(ccc1C2CC=NN2c3nc(c(s3)N=Nc4ccc(cc4)[N+](=O)[O-])C)C5CC=NN5c6nc(c(s6)N=Nc7ccc(cc7)[N+](=O)[O-])C
Canonical_SMILES	Cc1nc(sc1/N=N/c1ccc(cc1)[N](=O)O)N1N=CC[C@H]1c1ccc(cc1)[C@@H]1CC=NN1c1nc(c(s1)/N=N/c1ccc(cc1)[N](=O)O)C
InChI	1/C32H26N12O4S2/c1-19-29(39-37-23-7-11-25(12-8-23)43(45)46)49-31(35-19)41-27(15-17-33-41)21-3-5-22(6-4-21)28-16-18-34-42(28)32-36-20(2)30(50-32)40-38-24-9-13-26(14-10-24)44(47)48/h3-14,17-18,27-28H,15-16H2,1-2H3
InChI_3D	1S/C32H28N12O4S2/c1-19-29(39-37-23-7-11-25(12-8-23)43(45)46)49-31(35-19)41-27(15-17-33-41)21-3-5-22(6-4-21)28-16-18-34-42(28)32-36-20(2)30(50-32)40-38-24-9-13-26(14-10-24)44(47)48/h3-14,17-18,27-28H,15-16H2,1-2H3,(H,45,46)(H,47,48)/b39-37+,40-38+/t27-,28-/m0/s1
AuxInfo	1/0/N:31,32,1,3,2,4,5,6,7,8,9,10,11,12,27,28,25,26,19,20,13,14,15,16,17,18,29,30,21,22,23,24,35,36,33,34,37,38,39,40,41,42,43,44,45,47,46,48,49,50/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)(49,50)/CRV:43.5,44.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+O-O-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s6;d7;s8;s1d3;s2d4;s5d6;s7d8;s9d10;s11d12;;;d19;d20;;;;;s25;s26;s13s27;s14s28;s19;s20;s19d23;s20d24;d25;d26;s15;s16;s21w37;s22w38;s23s29s35;s24s30s36;s17;s18;s43;s44;d43;d44;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;/rC:5.219,-.425,0;5.889,-1.1744,0;3.9257,-1.5815,0;4.5957,-2.3309,0;-3.6927,.2282,0;-3.1572,1.8785,0;13.5142,-2.9917,0;12.9787,-4.642,0;-4.6488,.5384,0;-4.1133,2.1887,0;14.4703,-3.3019,0;13.9348,-4.9522,0;4.2407,-.6324,0;5.5808,-2.1311,0;-2.9517,.8998,0;12.7732,-3.6633,0;-4.864,1.5203,0;14.6855,-4.2838,0;;9.8215,-2.7635,0;-.3065,.9519,0;10.128,-3.7154,0;1.3131,.9519,0;8.5084,-3.7154,0;3.5797,2.2088,0;6.2418,-4.9723,0;3.8864,1.2554,0;5.9351,-4.0189,0;3.0742,.6721,0;6.7472,-3.4356,0;-.5889,-.8082,0;10.4104,-1.9553,0;1.0014,0,0;8.8201,-2.7635,0;2.5781,2.2141,0;7.2434,-4.9776,0;-2.0006,.5911,0;11.8221,-3.3546,0;-1.2577,1.2606,0;11.0792,-4.0241,0;2.2646,1.2597,0;7.5569,-4.0232,0;-5.8152,1.8289,0;15.6367,-4.5924,0;-6.558,1.1595,0;16.3795,-3.923,0;-6.0234,2.807,0;15.8449,-5.5705,0;.5007,1.5426,0;9.3208,-4.3061,0;5.3745,.0502,0;6.3782,-1.0707,0;3.4361,-1.6831,0;4.4381,-2.8054,0;-3.5878,-.2607,0;-2.7853,2.2127,0;13.4093,-2.5028,0;12.6068,-4.9762,0;-5.0193,.2026,0;-4.216,2.6781,0;14.8408,-2.9661,0;14.0375,-5.4416,0;3.8752,2.6121,0;5.9463,-5.3756,0;4.3439,1.4571,0;4.1344,.8213,0;5.4775,-4.2206,0;5.6871,-3.5848,0;2.7391,.301,0;7.0823,-3.0645,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;10.0062,-1.6608,0;10.8145,-2.2497,0;10.7048,-1.5512,0;
Duplicates	CHEMBL5188764_s0_t0;CHEMBL5188764_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188764_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188764_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188764_s0_t0.sdf