CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186369 (2528226)

Formula C₃₈H₂₈N₆O₄S₂

MW 696.8

InChIKey DKAVBNVVFQICHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 10.41

logP 9.7776

PSA 180.5

MR 194.224

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.82607

PM7_Total_Energy_ev -7690.79829

PM7_Electronic_Energy_ev -90333.25019

PM7_Dipole_Debye 8.06572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 566.15

PM7_COSMO_Volue_cubic_ang 821.98

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.2934790672171332

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

SMILES c1ccc(cc1)c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8ccccc8)CC=C

Canonical_SMILES C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1ccccc1)SCc1nnc(o1)c1ccccc1

InChI 1/C38H28N6O4S2/c1-3-11-23-17-28(34-29(18-23)39-38(48-34)50-22-32-42-44-36(46-32)25-15-9-6-10-16-25)27-19-26(12-4-2)33-30(20-27)40-37(47-33)49-21-31-41-43-35(45-31)24-13-7-5-8-14-24/h3-10,13-20H,1-2,11-12,21-22H2

InChI_3D 1S/C38H28N6O4S2/c1-3-11-23-17-28(34-29(18-23)39-38(48-34)50-22-32-42-44-36(46-32)25-15-9-6-10-16-25)27-19-26(12-4-2)33-30(20-27)40-37(47-33)49-21-31-41-43-35(45-31)24-13-7-5-8-14-24/h3-10,13-20H,1-2,11-12,21-22H2

AuxInfo 1/0/N:31,32,33,34,1,2,3,4,5,6,35,36,7,8,9,10,12,14,11,13,37,38,19,15,16,20,17,18,22,21,27,28,24,23,25,26,29,30,40,39,43,44,41,42,47,48,46,45,49,50/E:(7,8)(9,10)(13,14)(15,16)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d7s8;d9s10;d11s13;d12s17;s12d14;s11;d13;s14;s18d22;d20s21;s15;s16;;;;;;;d31;d32;s19s33;s20s34;s27;s28;s21d29;s22d30;d25;d26;d27s41;d28s42;s23s30;s24s29;s25s27;s26s28;s29s37;s30s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s32;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:5.3136,6.8132,0;5.9487,-1.6917,0;6.2277,6.4075,0;4.5018,6.2292,0;6.0558,-2.686,0;5.0364,-1.282,0;6.331,5.4076,0;4.6052,5.2293,0;5.2424,-3.2766,0;4.223,-1.8726,0;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;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;1.734,4.0138,0;-4.3452,.486,0;.868,3.5138,0;-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;4.2858,.5024,0;-.0273,-3.9657,0;5.2622,7.3106,0;6.3533,-1.3979,0;6.6323,6.7013,0;4.0457,6.434,0;6.5128,-2.8888,0;4.985,-.7847,0;6.788,5.2048,0;4.1993,4.9373,0;5.2959,-3.7737,0;3.7669,-1.6678,0;-.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;-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;.9734,-4.4642,0;.9719,-3.4642,0;

Duplicates CHEMBL5186369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186369.sdf

Formula	C₃₈H₂₈N₆O₄S₂
MW	696.8
InChIKey	DKAVBNVVFQICHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	10.41
logP	9.7776
PSA	180.5
MR	194.224
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.82607
PM7_Total_Energy_ev	-7690.79829
PM7_Electronic_Energy_ev	-90333.25019
PM7_Dipole_Debye	8.06572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	566.15
PM7_COSMO_Volue_cubic_ang	821.98
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.2934790672171332
OPENEYE_Name	5-allyl-7-[7-allyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3-benzoxazol-5-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILES	c1ccc(cc1)c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8ccccc8)CC=C
Canonical_SMILES	C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1ccccc1)SCc1nnc(o1)c1ccccc1
InChI	1/C38H28N6O4S2/c1-3-11-23-17-28(34-29(18-23)39-38(48-34)50-22-32-42-44-36(46-32)25-15-9-6-10-16-25)27-19-26(12-4-2)33-30(20-27)40-37(47-33)49-21-31-41-43-35(45-31)24-13-7-5-8-14-24/h3-10,13-20H,1-2,11-12,21-22H2
InChI_3D	1S/C38H28N6O4S2/c1-3-11-23-17-28(34-29(18-23)39-38(48-34)50-22-32-42-44-36(46-32)25-15-9-6-10-16-25)27-19-26(12-4-2)33-30(20-27)40-37(47-33)49-21-31-41-43-35(45-31)24-13-7-5-8-14-24/h3-10,13-20H,1-2,11-12,21-22H2
AuxInfo	1/0/N:31,32,33,34,1,2,3,4,5,6,35,36,7,8,9,10,12,14,11,13,37,38,19,15,16,20,17,18,22,21,27,28,24,23,25,26,29,30,40,39,43,44,41,42,47,48,46,45,49,50/E:(7,8)(9,10)(13,14)(15,16)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d7s8;d9s10;d11s13;d12s17;s12d14;s11;d13;s14;s18d22;d20s21;s15;s16;;;;;;;d31;d32;s19s33;s20s34;s27;s28;s21d29;s22d30;d25;d26;d27s41;d28s42;s23s30;s24s29;s25s27;s26s28;s29s37;s30s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s32;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:5.3136,6.8132,0;5.9487,-1.6917,0;6.2277,6.4075,0;4.5018,6.2292,0;6.0558,-2.686,0;5.0364,-1.282,0;6.331,5.4076,0;4.6052,5.2293,0;5.2424,-3.2766,0;4.223,-1.8726,0;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;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;1.734,4.0138,0;-4.3452,.486,0;.868,3.5138,0;-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;4.2858,.5024,0;-.0273,-3.9657,0;5.2622,7.3106,0;6.3533,-1.3979,0;6.6323,6.7013,0;4.0457,6.434,0;6.5128,-2.8888,0;4.985,-.7847,0;6.788,5.2048,0;4.1993,4.9373,0;5.2959,-3.7737,0;3.7669,-1.6678,0;-.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;-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;.9734,-4.4642,0;.9719,-3.4642,0;
Duplicates	CHEMBL5186369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186369.sdf