CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191158 (2533450)

Formula C₄₀H₃₂N₆O₆S₂

MW 756.85

InChIKey VICACUUKNHOUIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 10.12

logP 9.7948

PSA 198.96

MR 207.208

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.76648

PM7_Total_Energy_ev -8580.2275

PM7_Electronic_Energy_ev -106435.68346

PM7_Dipole_Debye 7.2661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 594.6

PM7_COSMO_Volue_cubic_ang 894.27

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.3528633795582947

OPENEYE_Name 5-allyl-7-[7-allyl-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazol-5-yl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole

SMILES c1ccc(c(c1)c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8ccccc8OC)CC=C)OC

Canonical_SMILES C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1ccccc1OC)SCc1nnc(o1)c1ccccc1OC

InChI 1/C40H32N6O6S2/c1-5-11-23-17-28(36-29(18-23)41-40(52-36)54-22-34-44-46-38(50-34)27-14-8-10-16-32(27)48-4)25-19-24(12-6-2)35-30(20-25)42-39(51-35)53-21-33-43-45-37(49-33)26-13-7-9-15-31(26)47-3/h5-10,13-20H,1-2,11-12,21-22H2,3-4H3

InChI_3D 1S/C40H32N6O6S2/c1-5-11-23-17-28(36-29(18-23)41-40(52-36)54-22-34-44-46-38(50-34)27-14-8-10-16-32(27)48-4)25-19-24(12-6-2)35-30(20-25)42-39(51-35)53-21-33-43-45-37(49-33)26-13-7-9-15-31(26)47-3/h5-10,13-20H,1-2,11-12,21-22H2,3-4H3

AuxInfo 1/0/N:31,32,35,36,33,34,1,2,3,4,37,38,5,6,7,8,10,12,9,11,39,40,17,18,15,13,14,16,20,19,23,24,27,28,22,21,25,26,29,30,42,41,45,46,43,44,51,52,49,50,48,47,53,54/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d5;d6;d9s11;d10s15;s10d12;s9;d11;s12;s16d20;d18s19;d7s13;d8s14;s13;s14;;;;;;;d31;d32;;;s17s33;s18s34;s27;s28;s19d29;s20d30;d25;d26;d27s43;d28s44;s21s30;s22s29;s25s27;s26s28;s23s35;s24s36;s29s39;s30s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:6.2335,6.3952,0;5.0233,-1.2859,0;5.3231,6.8089,0;5.9391,-1.6876,0;6.3362,5.4005,0;4.2141,-1.8735,0;4.5071,6.2219,0;6.0469,-2.687,0;0,1.0058,0;-1.74,-.0048,0;.868,-.4978,0;-2.6059,-1.5096,0;5.5203,4.8135,0;4.3218,-2.8729,0;;-.8653,-.5013,0;-2.6103,-.509,0;.868,1.5138,0;1.736,-.0012,0;-1.7411,-2.0117,0;-.8698,-1.507,0;1.736,1.0058,0;4.6015,5.2212,0;5.2388,-3.2847,0;5.623,3.8187,0;3.5126,-3.4604,0;5.2857,2.2345,0;1.9727,-3.9627,0;3.2858,.5023,0;-.5286,-3.1004,0;-5.2098,-.0165,0;.002,4.0138,0;-4.3452,.486,0;.868,3.5138,0;2.8781,5.0482,0;4.6188,-5.6146,0;-3.4777,-.0115,0;.868,2.5138,0;4.7857,1.3684,0;.9727,-3.9642,0;2.6938,-.3125,0;-1.5304,-2.9966,0;6.489,3.3156,0;3.5113,-4.462,0;6.2805,2.336,0;2.5592,-4.7725,0;-.1205,-2.1798,0;2.6938,1.3169,0;4.876,3.1471,0;2.557,-3.1507,0;3.7897,4.6372,0;5.4263,-5.0246,0;4.2858,.5024,0;-.0273,-3.9657,0;6.6394,6.6872,0;4.9697,-.7888,0;5.2739,7.3065,0;6.3424,-1.392,0;6.7924,5.1956,0;3.7571,-1.6707,0;4.0519,6.4287,0;6.5048,-2.8878,0;-.4337,1.2545,0;-1.7422,.4952,0;.8677,-.9978,0;-3.0387,-1.76,0;-5.6435,.2323,0;-5.2083,-.5165,0;.002,4.5138,0;-.431,3.7638,0;-4.3467,.986,0;1.301,3.7638,0;3.0836,5.5041,0;2.6726,4.5924,0;2.4223,5.2538,0;4.9138,-6.0183,0;4.3239,-5.2108,0;4.2151,-5.9095,0;-3.229,.4223,0;-3.7265,-.4452,0;1.368,2.5138,0;.368,2.5138,0;5.2188,1.1184,0;4.3527,1.6184,0;.9734,-4.4642,0;.9719,-3.4642,0;

Duplicates CHEMBL5191158

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191158.sdf

Formula	C₄₀H₃₂N₆O₆S₂
MW	756.85
InChIKey	VICACUUKNHOUIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	10.12
logP	9.7948
PSA	198.96
MR	207.208
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.76648
PM7_Total_Energy_ev	-8580.2275
PM7_Electronic_Energy_ev	-106435.68346
PM7_Dipole_Debye	7.2661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	594.6
PM7_COSMO_Volue_cubic_ang	894.27
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.3528633795582947
OPENEYE_Name	5-allyl-7-[7-allyl-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazol-5-yl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
SMILES	c1ccc(c(c1)c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8ccccc8OC)CC=C)OC
Canonical_SMILES	C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1ccccc1OC)SCc1nnc(o1)c1ccccc1OC
InChI	1/C40H32N6O6S2/c1-5-11-23-17-28(36-29(18-23)41-40(52-36)54-22-34-44-46-38(50-34)27-14-8-10-16-32(27)48-4)25-19-24(12-6-2)35-30(20-25)42-39(51-35)53-21-33-43-45-37(49-33)26-13-7-9-15-31(26)47-3/h5-10,13-20H,1-2,11-12,21-22H2,3-4H3
InChI_3D	1S/C40H32N6O6S2/c1-5-11-23-17-28(36-29(18-23)41-40(52-36)54-22-34-44-46-38(50-34)27-14-8-10-16-32(27)48-4)25-19-24(12-6-2)35-30(20-25)42-39(51-35)53-21-33-43-45-37(49-33)26-13-7-9-15-31(26)47-3/h5-10,13-20H,1-2,11-12,21-22H2,3-4H3
AuxInfo	1/0/N:31,32,35,36,33,34,1,2,3,4,37,38,5,6,7,8,10,12,9,11,39,40,17,18,15,13,14,16,20,19,23,24,27,28,22,21,25,26,29,30,42,41,45,46,43,44,51,52,49,50,48,47,53,54/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d5;d6;d9s11;d10s15;s10d12;s9;d11;s12;s16d20;d18s19;d7s13;d8s14;s13;s14;;;;;;;d31;d32;;;s17s33;s18s34;s27;s28;s19d29;s20d30;d25;d26;d27s43;d28s44;s21s30;s22s29;s25s27;s26s28;s23s35;s24s36;s29s39;s30s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:6.2335,6.3952,0;5.0233,-1.2859,0;5.3231,6.8089,0;5.9391,-1.6876,0;6.3362,5.4005,0;4.2141,-1.8735,0;4.5071,6.2219,0;6.0469,-2.687,0;0,1.0058,0;-1.74,-.0048,0;.868,-.4978,0;-2.6059,-1.5096,0;5.5203,4.8135,0;4.3218,-2.8729,0;;-.8653,-.5013,0;-2.6103,-.509,0;.868,1.5138,0;1.736,-.0012,0;-1.7411,-2.0117,0;-.8698,-1.507,0;1.736,1.0058,0;4.6015,5.2212,0;5.2388,-3.2847,0;5.623,3.8187,0;3.5126,-3.4604,0;5.2857,2.2345,0;1.9727,-3.9627,0;3.2858,.5023,0;-.5286,-3.1004,0;-5.2098,-.0165,0;.002,4.0138,0;-4.3452,.486,0;.868,3.5138,0;2.8781,5.0482,0;4.6188,-5.6146,0;-3.4777,-.0115,0;.868,2.5138,0;4.7857,1.3684,0;.9727,-3.9642,0;2.6938,-.3125,0;-1.5304,-2.9966,0;6.489,3.3156,0;3.5113,-4.462,0;6.2805,2.336,0;2.5592,-4.7725,0;-.1205,-2.1798,0;2.6938,1.3169,0;4.876,3.1471,0;2.557,-3.1507,0;3.7897,4.6372,0;5.4263,-5.0246,0;4.2858,.5024,0;-.0273,-3.9657,0;6.6394,6.6872,0;4.9697,-.7888,0;5.2739,7.3065,0;6.3424,-1.392,0;6.7924,5.1956,0;3.7571,-1.6707,0;4.0519,6.4287,0;6.5048,-2.8878,0;-.4337,1.2545,0;-1.7422,.4952,0;.8677,-.9978,0;-3.0387,-1.76,0;-5.6435,.2323,0;-5.2083,-.5165,0;.002,4.5138,0;-.431,3.7638,0;-4.3467,.986,0;1.301,3.7638,0;3.0836,5.5041,0;2.6726,4.5924,0;2.4223,5.2538,0;4.9138,-6.0183,0;4.3239,-5.2108,0;4.2151,-5.9095,0;-3.229,.4223,0;-3.7265,-.4452,0;1.368,2.5138,0;.368,2.5138,0;5.2188,1.1184,0;4.3527,1.6184,0;.9734,-4.4642,0;.9719,-3.4642,0;
Duplicates	CHEMBL5191158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191158.sdf