CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102376 (2526)

Formula C₂₅H₂₃Br₂F₆N₃O₃S

MW 719.34

InChIKey HHWCTCWUXQCOHR-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.83

logP 7.0548

PSA 106.75

MR 147.508

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.35579

PM7_Total_Energy_ev -8242.44308

PM7_Electronic_Energy_ev -73511.19333

PM7_Dipole_Debye 4.53367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.54

PM7_COSMO_Area_square_ang 531.48

PM7_COSMO_Volue_cubic_ang 683.49

PM7_Electron_Affinity_ev 1.54

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -5.4775

PM7_Electronigativity_ev 5.4775

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 3.8099055555555554

OPENEYE_Name ~{N}-[(~{E},1~{R})-1-[(4,5-dibromo-2-thienyl)methyl]-4-oxo-4-[[(3~{R})-2-oxoazepan-3-yl]amino]but-2-enyl]-~{N}-methyl-3,5-bis(trifluoromethyl)benzamide

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)N(C)C(C=CC(=O)NC2C(=O)NCCCC2)Cc3cc(c(s3)Br)Br

Canonical_SMILES O=C(N[C@@H]1CCCCNC1=O)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1sc(c(c1)Br)Br

InChI 1/C25H23Br2F6N3O3S/c1-36(23(39)13-8-14(24(28,29)30)10-15(9-13)25(31,32)33)16(11-17-12-18(26)21(27)40-17)5-6-20(37)35-19-4-2-3-7-34-22(19)38/h5-6,8-10,12,16,19H,2-4,7,11H2,1H3,(H,34,38)(H,35,37)/f/h34-35H

InChI_3D 1S/C25H23Br2F6N3O3S/c1-36(23(39)13-8-14(24(28,29)30)10-15(9-13)25(31,32)33)16(11-17-12-18(26)21(27)40-17)5-6-20(37)35-19-4-2-3-7-34-22(19)38/h5-6,8-10,12,16,19H,2-4,7,11H2,1H3,(H,34,38)(H,35,37)/b6-5+/t16-,19+/m0/s1

AuxInfo 1/1/N:21,16,17,18,13,12,19,1,2,3,22,4,5,6,7,23,9,8,20,15,10,11,14,24,25,39,40,32,33,34,35,36,37,26,27,28,31,29,30,38/E:(8,9)(14,15)(24,25)(28,29,30,31,32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFSBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;s4;d4;d8;;;w12;s5;s12;;s16;s16;s17;s11s18;;s9;s13s22;s6;s7;s11s19;s15s20;s14s21s23;d11;d14;d15;s24;s24;s24;s25;s25;s25;s9s10;s8;s10;s1;s2;s3;s4;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s26;s27;/rC:-1.7154,-5.2513,0;-.6178,-3.9075,0;-.0027,-5.5298,0;-6.1176,-.6222,0;-1.5577,-4.2638,0;-.9426,-5.8861,0;.1645,-4.5387,0;-7.0514,-.2604,0;-6.1756,-1.6204,0;-7.686,-1.0353,0;-1.3907,1.7794,0;-4.3491,-1.1733,0;-3.9933,-2.1078,0;-2.9147,-3.1588,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.0084,-4.5019,0;-5.4002,-2.2519,0;-4.6247,-2.8833,0;-1.1046,-6.8729,0;1.0995,-4.1842,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.8493,-3.5147,0;-2.1649,2.4123,0;-2.7556,-2.1716,0;-4.0736,.5367,0;-.1178,-7.0349,0;-2.0914,-6.711,0;-1.2666,-7.8597,0;.745,-3.2491,0;1.454,-5.1192,0;2.0346,-3.8297,0;-7.1418,-1.8797,0;-7.3061,.7066,0;-8.6844,-.9784,0;-2.1829,-5.4286,0;-.539,-3.4137,0;.3836,-5.8472,0;-5.697,-.3517,0;-4.8428,-1.0937,0;-3.4997,-2.1874,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.5147,-4.5815,0;-4.502,-4.4224,0;-4.0879,-4.9956,0;-5.0845,-1.8641,0;-5.7159,-2.6396,0;-4.9404,-3.271,0;-.4781,2.7012,0;-2.5525,-1.0242,0;

Duplicates CHEMBL102376

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102376.sdf

Formula	C₂₅H₂₃Br₂F₆N₃O₃S
MW	719.34
InChIKey	HHWCTCWUXQCOHR-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.83
logP	7.0548
PSA	106.75
MR	147.508
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.35579
PM7_Total_Energy_ev	-8242.44308
PM7_Electronic_Energy_ev	-73511.19333
PM7_Dipole_Debye	4.53367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.54
PM7_COSMO_Area_square_ang	531.48
PM7_COSMO_Volue_cubic_ang	683.49
PM7_Electron_Affinity_ev	1.54
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-5.4775
PM7_Electronigativity_ev	5.4775
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	3.8099055555555554
OPENEYE_Name	~{N}-[(~{E},1~{R})-1-[(4,5-dibromo-2-thienyl)methyl]-4-oxo-4-[[(3~{R})-2-oxoazepan-3-yl]amino]but-2-enyl]-~{N}-methyl-3,5-bis(trifluoromethyl)benzamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)N(C)C(C=CC(=O)NC2C(=O)NCCCC2)Cc3cc(c(s3)Br)Br
Canonical_SMILES	O=C(N[C@@H]1CCCCNC1=O)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1sc(c(c1)Br)Br
InChI	1/C25H23Br2F6N3O3S/c1-36(23(39)13-8-14(24(28,29)30)10-15(9-13)25(31,32)33)16(11-17-12-18(26)21(27)40-17)5-6-20(37)35-19-4-2-3-7-34-22(19)38/h5-6,8-10,12,16,19H,2-4,7,11H2,1H3,(H,34,38)(H,35,37)/f/h34-35H
InChI_3D	1S/C25H23Br2F6N3O3S/c1-36(23(39)13-8-14(24(28,29)30)10-15(9-13)25(31,32)33)16(11-17-12-18(26)21(27)40-17)5-6-20(37)35-19-4-2-3-7-34-22(19)38/h5-6,8-10,12,16,19H,2-4,7,11H2,1H3,(H,34,38)(H,35,37)/b6-5+/t16-,19+/m0/s1
AuxInfo	1/1/N:21,16,17,18,13,12,19,1,2,3,22,4,5,6,7,23,9,8,20,15,10,11,14,24,25,39,40,32,33,34,35,36,37,26,27,28,31,29,30,38/E:(8,9)(14,15)(24,25)(28,29,30,31,32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFSBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;s4;d4;d8;;;w12;s5;s12;;s16;s16;s17;s11s18;;s9;s13s22;s6;s7;s11s19;s15s20;s14s21s23;d11;d14;d15;s24;s24;s24;s25;s25;s25;s9s10;s8;s10;s1;s2;s3;s4;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s26;s27;/rC:-1.7154,-5.2513,0;-.6178,-3.9075,0;-.0027,-5.5298,0;-6.1176,-.6222,0;-1.5577,-4.2638,0;-.9426,-5.8861,0;.1645,-4.5387,0;-7.0514,-.2604,0;-6.1756,-1.6204,0;-7.686,-1.0353,0;-1.3907,1.7794,0;-4.3491,-1.1733,0;-3.9933,-2.1078,0;-2.9147,-3.1588,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.0084,-4.5019,0;-5.4002,-2.2519,0;-4.6247,-2.8833,0;-1.1046,-6.8729,0;1.0995,-4.1842,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.8493,-3.5147,0;-2.1649,2.4123,0;-2.7556,-2.1716,0;-4.0736,.5367,0;-.1178,-7.0349,0;-2.0914,-6.711,0;-1.2666,-7.8597,0;.745,-3.2491,0;1.454,-5.1192,0;2.0346,-3.8297,0;-7.1418,-1.8797,0;-7.3061,.7066,0;-8.6844,-.9784,0;-2.1829,-5.4286,0;-.539,-3.4137,0;.3836,-5.8472,0;-5.697,-.3517,0;-4.8428,-1.0937,0;-3.4997,-2.1874,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.5147,-4.5815,0;-4.502,-4.4224,0;-4.0879,-4.9956,0;-5.0845,-1.8641,0;-5.7159,-2.6396,0;-4.9404,-3.271,0;-.4781,2.7012,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL102376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102376.sdf