CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105295 (5493)

Formula C₂₄H₂₄Br₂F₆N₄O₃S

MW 722.35

InChIKey FUGAUMFXDDXKOJ-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 6.6946

PSA 109.99

MR 146.071

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.63507

PM7_Total_Energy_ev -8319.05037

PM7_Electronic_Energy_ev -74824.87969

PM7_Dipole_Debye 9.42782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 509.43

PM7_COSMO_Volue_cubic_ang 693.3

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.4090327468230694

OPENEYE_Name 3-[[[3,5-bis(trifluoromethyl)benzoyl]-methyl-amino]-[(4,5-dibromo-2-thienyl)methyl]amino]-~{N}-[(3~{R})-2-oxoazepan-3-yl]propanamide

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)N(C)N(Cc2cc(c(s2)Br)Br)CCC(=O)NC3C(=O)NCCCC3

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

InChI 1/C24H24Br2F6N4O3S/c1-35(22(39)13-8-14(23(27,28)29)10-15(9-13)24(30,31)32)36(12-16-11-17(25)20(26)40-16)7-5-19(37)34-18-4-2-3-6-33-21(18)38/h8-11,18H,2-7,12H2,1H3,(H,33,38)(H,34,37)/f/h33-34H

InChI_3D 1S/C24H24Br2F6N4O3S/c1-35(22(39)13-8-14(23(27,28)29)10-15(9-13)24(30,31)32)36(12-16-11-17(25)20(26)40-16)7-5-19(37)34-18-4-2-3-6-33-21(18)38/h8-11,18H,2-7,12H2,1H3,(H,33,38)(H,34,37)/t18-/m1/s1

AuxInfo 1/1/N:19,14,15,16,21,17,22,1,2,3,4,20,5,6,7,9,8,18,13,10,11,12,23,24,39,40,32,33,34,35,36,37,25,26,27,28,31,29,30,38/E:(8,9)(14,15)(23,24)(27,28,29,30,31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFSBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;s4;d4;d8;;s5;;;s14;s14;s15;s11s16;;s9;s13;s21;s6;s7;s11s17;s13s18;s12s19;s20s22s27;d11;d12;d13;s23;s23;s23;s24;s24;s24;s9s10;s8;s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-4.2764,-6.2297,0;-2.654,-5.6146,0;-2.9325,-7.3271,0;-8.0353,-1.5124,0;-3.6461,-5.4533,0;-3.9246,-7.1658,0;-2.2921,-6.5524,0;-9.025,-1.666,0;-7.5865,-2.406,0;-9.1871,-2.6544,0;-1.3907,1.7794,0;-4.2689,-3.8178,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.8875,-4.4342,0;-6.5992,-2.5651,0;-4.3491,-1.1733,0;-4.9806,-1.9487,0;-4.5583,-7.9394,0;-1.3051,-6.7129,0;-.484,2.2012,0;-2.7305,-.5569,0;-5.2561,-3.6587,0;-5.612,-2.7242,0;-2.1649,2.4123,0;-3.6374,-3.0424,0;-4.0736,.5367,0;-3.7847,-8.573,0;-5.3319,-7.3057,0;-5.192,-8.713,0;-1.1445,-5.7259,0;-1.4656,-7.6999,0;-.318,-6.8734,0;-8.2936,-3.1136,0;-9.729,-.9559,0;-10.0802,-3.1044,0;-4.7699,-6.1494,0;-2.3388,-5.2264,0;-2.7566,-7.7952,0;-7.8064,-1.068,0;.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;-6.2753,-4.1185,0;-5.4998,-4.7499,0;-6.2032,-4.8219,0;-6.5197,-2.0714,0;-6.6788,-3.0587,0;-3.9614,-1.489,0;-4.7369,-.8576,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;-.4781,2.7012,0;-2.5525,-1.0242,0;

Duplicates CHEMBL105295

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105295.sdf

Formula	C₂₄H₂₄Br₂F₆N₄O₃S
MW	722.35
InChIKey	FUGAUMFXDDXKOJ-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	6.6946
PSA	109.99
MR	146.071
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.63507
PM7_Total_Energy_ev	-8319.05037
PM7_Electronic_Energy_ev	-74824.87969
PM7_Dipole_Debye	9.42782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	509.43
PM7_COSMO_Volue_cubic_ang	693.3
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.4090327468230694
OPENEYE_Name	3-[[[3,5-bis(trifluoromethyl)benzoyl]-methyl-amino]-[(4,5-dibromo-2-thienyl)methyl]amino]-~{N}-[(3~{R})-2-oxoazepan-3-yl]propanamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)N(C)N(Cc2cc(c(s2)Br)Br)CCC(=O)NC3C(=O)NCCCC3
Canonical_SMILES	O=C(N[C@@H]1CCCCNC1=O)CCN(N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1sc(c(c1)Br)Br
InChI	1/C24H24Br2F6N4O3S/c1-35(22(39)13-8-14(23(27,28)29)10-15(9-13)24(30,31)32)36(12-16-11-17(25)20(26)40-16)7-5-19(37)34-18-4-2-3-6-33-21(18)38/h8-11,18H,2-7,12H2,1H3,(H,33,38)(H,34,37)/f/h33-34H
InChI_3D	1S/C24H24Br2F6N4O3S/c1-35(22(39)13-8-14(23(27,28)29)10-15(9-13)24(30,31)32)36(12-16-11-17(25)20(26)40-16)7-5-19(37)34-18-4-2-3-6-33-21(18)38/h8-11,18H,2-7,12H2,1H3,(H,33,38)(H,34,37)/t18-/m1/s1
AuxInfo	1/1/N:19,14,15,16,21,17,22,1,2,3,4,20,5,6,7,9,8,18,13,10,11,12,23,24,39,40,32,33,34,35,36,37,25,26,27,28,31,29,30,38/E:(8,9)(14,15)(23,24)(27,28,29,30,31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFSBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;s4;d4;d8;;s5;;;s14;s14;s15;s11s16;;s9;s13;s21;s6;s7;s11s17;s13s18;s12s19;s20s22s27;d11;d12;d13;s23;s23;s23;s24;s24;s24;s9s10;s8;s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-4.2764,-6.2297,0;-2.654,-5.6146,0;-2.9325,-7.3271,0;-8.0353,-1.5124,0;-3.6461,-5.4533,0;-3.9246,-7.1658,0;-2.2921,-6.5524,0;-9.025,-1.666,0;-7.5865,-2.406,0;-9.1871,-2.6544,0;-1.3907,1.7794,0;-4.2689,-3.8178,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.8875,-4.4342,0;-6.5992,-2.5651,0;-4.3491,-1.1733,0;-4.9806,-1.9487,0;-4.5583,-7.9394,0;-1.3051,-6.7129,0;-.484,2.2012,0;-2.7305,-.5569,0;-5.2561,-3.6587,0;-5.612,-2.7242,0;-2.1649,2.4123,0;-3.6374,-3.0424,0;-4.0736,.5367,0;-3.7847,-8.573,0;-5.3319,-7.3057,0;-5.192,-8.713,0;-1.1445,-5.7259,0;-1.4656,-7.6999,0;-.318,-6.8734,0;-8.2936,-3.1136,0;-9.729,-.9559,0;-10.0802,-3.1044,0;-4.7699,-6.1494,0;-2.3388,-5.2264,0;-2.7566,-7.7952,0;-7.8064,-1.068,0;.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;-6.2753,-4.1185,0;-5.4998,-4.7499,0;-6.2032,-4.8219,0;-6.5197,-2.0714,0;-6.6788,-3.0587,0;-3.9614,-1.489,0;-4.7369,-.8576,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;-.4781,2.7012,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL105295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105295.sdf