CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190273 (2532464)

Formula C₄₀H₃₂N₆O₆S₂

MW 756.85

InChIKey HXWRONAFVANTMN-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 63.24669

PM7_Total_Energy_ev -8580.66789

PM7_Electronic_Energy_ev -106273.75864

PM7_Dipole_Debye 12.02346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 593.94

PM7_COSMO_Volue_cubic_ang 903.63

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.3994528713269823

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

SMILES c1cc(ccc1c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8ccc(cc8)OC)CC=C)OC

Canonical_SMILES C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1ccc(cc1)OC)SCc1nnc(o1)c1ccc(cc1)OC

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

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

AuxInfo 1/0/N:31,32,35,36,33,34,37,38,1,2,3,4,5,6,7,8,10,12,9,11,39,40,17,13,14,18,15,23,24,16,20,19,27,28,22,21,25,26,29,30,42,41,45,46,43,44,51,52,49,50,48,47,53,54/E:(9,10)(11,12)(13,14)(15,16)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;s1d2;s3d4;d9s11;d10s15;s10d12;s9;d11;s12;s16d20;d18s19;s5d6;s7d8;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:4.6062,5.2192,0;6.332,5.3975,0;4.221,-6.0399,0;5.2361,-4.6329,0;4.5029,6.219,0;6.2287,6.3974,0;5.0362,-6.6281,0;6.0513,-5.2211,0;0,1.0058,0;-1.74,-.0048,0;.868,-.4978,0;-2.6059,-1.5096,0;5.5203,4.8135,0;4.3251,-5.0453,0;;-.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;5.3136,6.8132,0;5.9555,-6.2216,0;5.623,3.8187,0;3.5141,-4.4603,0;5.2857,2.2345,0;1.9727,-3.9627,0;3.2858,.5023,0;-.5286,-3.1004,0;-5.2098,-.0165,0;1.734,4.0138,0;-4.3452,.486,0;.868,3.5138,0;4.298,8.2163,0;6.6652,-7.8016,0;-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;3.5098,-3.4587,0;6.2805,2.336,0;2.5567,-3.151,0;-.1205,-2.1798,0;2.6938,1.3169,0;4.876,3.1471,0;2.5594,-4.7729,0;5.2108,7.8079,0;6.7664,-6.8067,0;4.2858,.5024,0;-.0273,-3.9657,0;4.2016,4.9254,0;6.7881,5.1927,0;3.7646,-6.2442,0;5.286,-4.1354,0;4.0459,6.4219,0;6.6346,6.6893,0;4.9841,-7.1254,0;6.5068,-5.0148,0;-.4337,1.2545,0;-1.7422,.4952,0;.8677,-.9978,0;-3.0387,-1.76,0;-5.6435,.2323,0;-5.2083,-.5165,0;1.734,4.5138,0;2.167,3.7638,0;-4.3467,.986,0;.435,3.7638,0;4.0938,7.7598,0;4.5022,8.6727,0;3.8416,8.4204,0;6.1678,-7.751,0;7.1626,-7.8522,0;6.6146,-8.299,0;-3.229,.4223,0;-3.7265,-.4452,0;.368,2.5138,0;1.368,2.5138,0;5.2188,1.1184,0;4.3527,1.6184,0;.9719,-3.4642,0;.9734,-4.4642,0;

Duplicates CHEMBL5190273

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190273.sdf

Formula	C₄₀H₃₂N₆O₆S₂
MW	756.85
InChIKey	HXWRONAFVANTMN-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	63.24669
PM7_Total_Energy_ev	-8580.66789
PM7_Electronic_Energy_ev	-106273.75864
PM7_Dipole_Debye	12.02346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	593.94
PM7_COSMO_Volue_cubic_ang	903.63
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.3994528713269823
OPENEYE_Name	5-allyl-7-[7-allyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazol-5-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
SMILES	c1cc(ccc1c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8ccc(cc8)OC)CC=C)OC
Canonical_SMILES	C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1ccc(cc1)OC)SCc1nnc(o1)c1ccc(cc1)OC
InChI	1/C40H32N6O6S2/c1-5-7-23-17-30(36-31(18-23)41-40(52-36)54-22-34-44-46-38(50-34)25-11-15-29(48-4)16-12-25)27-19-26(8-6-2)35-32(20-27)42-39(51-35)53-21-33-43-45-37(49-33)24-9-13-28(47-3)14-10-24/h5-6,9-20H,1-2,7-8,21-22H2,3-4H3
InChI_3D	1S/C40H32N6O6S2/c1-5-7-23-17-30(36-31(18-23)41-40(52-36)54-22-34-44-46-38(50-34)25-11-15-29(48-4)16-12-25)27-19-26(8-6-2)35-32(20-27)42-39(51-35)53-21-33-43-45-37(49-33)24-9-13-28(47-3)14-10-24/h5-6,9-20H,1-2,7-8,21-22H2,3-4H3
AuxInfo	1/0/N:31,32,35,36,33,34,37,38,1,2,3,4,5,6,7,8,10,12,9,11,39,40,17,13,14,18,15,23,24,16,20,19,27,28,22,21,25,26,29,30,42,41,45,46,43,44,51,52,49,50,48,47,53,54/E:(9,10)(11,12)(13,14)(15,16)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;s1d2;s3d4;d9s11;d10s15;s10d12;s9;d11;s12;s16d20;d18s19;s5d6;s7d8;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:4.6062,5.2192,0;6.332,5.3975,0;4.221,-6.0399,0;5.2361,-4.6329,0;4.5029,6.219,0;6.2287,6.3974,0;5.0362,-6.6281,0;6.0513,-5.2211,0;0,1.0058,0;-1.74,-.0048,0;.868,-.4978,0;-2.6059,-1.5096,0;5.5203,4.8135,0;4.3251,-5.0453,0;;-.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;5.3136,6.8132,0;5.9555,-6.2216,0;5.623,3.8187,0;3.5141,-4.4603,0;5.2857,2.2345,0;1.9727,-3.9627,0;3.2858,.5023,0;-.5286,-3.1004,0;-5.2098,-.0165,0;1.734,4.0138,0;-4.3452,.486,0;.868,3.5138,0;4.298,8.2163,0;6.6652,-7.8016,0;-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;3.5098,-3.4587,0;6.2805,2.336,0;2.5567,-3.151,0;-.1205,-2.1798,0;2.6938,1.3169,0;4.876,3.1471,0;2.5594,-4.7729,0;5.2108,7.8079,0;6.7664,-6.8067,0;4.2858,.5024,0;-.0273,-3.9657,0;4.2016,4.9254,0;6.7881,5.1927,0;3.7646,-6.2442,0;5.286,-4.1354,0;4.0459,6.4219,0;6.6346,6.6893,0;4.9841,-7.1254,0;6.5068,-5.0148,0;-.4337,1.2545,0;-1.7422,.4952,0;.8677,-.9978,0;-3.0387,-1.76,0;-5.6435,.2323,0;-5.2083,-.5165,0;1.734,4.5138,0;2.167,3.7638,0;-4.3467,.986,0;.435,3.7638,0;4.0938,7.7598,0;4.5022,8.6727,0;3.8416,8.4204,0;6.1678,-7.751,0;7.1626,-7.8522,0;6.6146,-8.299,0;-3.229,.4223,0;-3.7265,-.4452,0;.368,2.5138,0;1.368,2.5138,0;5.2188,1.1184,0;4.3527,1.6184,0;.9719,-3.4642,0;.9734,-4.4642,0;
Duplicates	CHEMBL5190273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190273.sdf