CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188001 (2529941)

Formula C₃₈H₂₆Br₂N₆O₄S₂

MW 854.59

InChIKey NTQQYCUMFLDZBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 52

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 12

logP 11.3026

PSA 180.5

MR 209.624

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.92088

PM7_Total_Energy_ev -8108.66781

PM7_Electronic_Energy_ev -96378.92874

PM7_Dipole_Debye 6.87478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 585.58

PM7_COSMO_Volue_cubic_ang 899.38

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.409578037867981

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

SMILES c1cc(cc(c1)Br)c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8cccc(c8)Br)CC=C

Canonical_SMILES C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1cccc(c1)Br)SCc1nnc(o1)c1cccc(c1)Br

InChI 1/C38H26Br2N6O4S2/c1-3-7-21-13-28(34-29(14-21)41-38(50-34)52-20-32-44-46-36(48-32)24-10-6-12-27(40)17-24)25-15-22(8-4-2)33-30(18-25)42-37(49-33)51-19-31-43-45-35(47-31)23-9-5-11-26(39)16-23/h3-6,9-18H,1-2,7-8,19-20H2

InChI_3D 1S/C38H26Br2N6O4S2/c1-3-7-21-13-28(34-29(14-21)41-38(50-34)52-20-32-44-46-36(48-32)24-10-6-12-27(40)17-24)25-15-22(8-4-2)33-30(18-25)42-37(49-33)51-19-31-43-45-35(47-31)23-9-5-11-26(39)16-23/h3-6,9-18H,1-2,7-8,19-20H2

AuxInfo 1/0/N:31,32,33,34,1,2,35,36,3,4,5,6,8,12,7,10,11,9,37,38,17,18,13,14,15,23,24,16,20,19,27,28,22,21,25,26,29,30,51,52,40,39,43,44,41,42,47,48,46,45,49,50/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d10;s4d11;d7s9;d8s15;s8d12;s7;d9;s12;s16d20;d18s19;d5s10;d6s11;s13;s14;;;;;;;d31;d32;s17s33;s18s34;s27;s28;s19d29;s20d30;d25;d26;d27s41;d28s42;s21s30;s22s29;s25s27;s26s28;s29s37;s30s38;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:4.5009,6.2174,0;5.0257,-1.2871,0;4.608,5.2231,0;4.2191,-1.8782,0;5.3143,6.808,0;5.9445,-1.6949,0;0,1.0058,0;-1.74,-.0048,0;.868,-.4978,0;6.3337,5.404,0;5.2406,-3.2807,0;-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;6.2348,6.4043,0;6.0566,-2.6938,0;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;7.044,6.9919,0;6.9706,-3.0995,0;4.0439,6.4203,0;4.9722,-.79,0;4.2034,4.9294,0;3.7621,-1.6753,0;5.2607,7.3051,0;6.3478,-1.3993,0;-.4337,1.2545,0;-1.7422,.4952,0;.8677,-.9978,0;6.7898,5.1992,0;5.292,-3.7781,0;-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 CHEMBL5188001

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188001.sdf

Formula	C₃₈H₂₆Br₂N₆O₄S₂
MW	854.59
InChIKey	NTQQYCUMFLDZBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	52
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	12
logP	11.3026
PSA	180.5
MR	209.624
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.92088
PM7_Total_Energy_ev	-8108.66781
PM7_Electronic_Energy_ev	-96378.92874
PM7_Dipole_Debye	6.87478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	585.58
PM7_COSMO_Volue_cubic_ang	899.38
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.409578037867981
OPENEYE_Name	5-allyl-7-[7-allyl-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazol-5-yl]-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
SMILES	c1cc(cc(c1)Br)c2nnc(o2)CSc3nc4cc(cc(c4o3)CC=C)c5cc(cc6c5oc(n6)SCc7nnc(o7)c8cccc(c8)Br)CC=C
Canonical_SMILES	C=CCc1cc2nc(oc2c(c1)c1cc(CC=C)c2c(c1)nc(o2)SCc1nnc(o1)c1cccc(c1)Br)SCc1nnc(o1)c1cccc(c1)Br
InChI	1/C38H26Br2N6O4S2/c1-3-7-21-13-28(34-29(14-21)41-38(50-34)52-20-32-44-46-36(48-32)24-10-6-12-27(40)17-24)25-15-22(8-4-2)33-30(18-25)42-37(49-33)51-19-31-43-45-35(47-31)23-9-5-11-26(39)16-23/h3-6,9-18H,1-2,7-8,19-20H2
InChI_3D	1S/C38H26Br2N6O4S2/c1-3-7-21-13-28(34-29(14-21)41-38(50-34)52-20-32-44-46-36(48-32)24-10-6-12-27(40)17-24)25-15-22(8-4-2)33-30(18-25)42-37(49-33)51-19-31-43-45-35(47-31)23-9-5-11-26(39)16-23/h3-6,9-18H,1-2,7-8,19-20H2
AuxInfo	1/0/N:31,32,33,34,1,2,35,36,3,4,5,6,8,12,7,10,11,9,37,38,17,18,13,14,15,23,24,16,20,19,27,28,22,21,25,26,29,30,51,52,40,39,43,44,41,42,47,48,46,45,49,50/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d10;s4d11;d7s9;d8s15;s8d12;s7;d9;s12;s16d20;d18s19;d5s10;d6s11;s13;s14;;;;;;;d31;d32;s17s33;s18s34;s27;s28;s19d29;s20d30;d25;d26;d27s41;d28s42;s21s30;s22s29;s25s27;s26s28;s29s37;s30s38;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:4.5009,6.2174,0;5.0257,-1.2871,0;4.608,5.2231,0;4.2191,-1.8782,0;5.3143,6.808,0;5.9445,-1.6949,0;0,1.0058,0;-1.74,-.0048,0;.868,-.4978,0;6.3337,5.404,0;5.2406,-3.2807,0;-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;6.2348,6.4043,0;6.0566,-2.6938,0;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;7.044,6.9919,0;6.9706,-3.0995,0;4.0439,6.4203,0;4.9722,-.79,0;4.2034,4.9294,0;3.7621,-1.6753,0;5.2607,7.3051,0;6.3478,-1.3993,0;-.4337,1.2545,0;-1.7422,.4952,0;.8677,-.9978,0;6.7898,5.1992,0;5.292,-3.7781,0;-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	CHEMBL5188001
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188001.sdf