CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185409 (2527188)

Formula C₂₇H₁₇Cl₃F₆N₂O₅S

MW 701.86

InChIKey FGCVRNPMEDRYOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.66

logP 8.1509

PSA 140.85

MR 151.446

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.88297

PM7_Total_Energy_ev -9165.76615

PM7_Electronic_Energy_ev -84311.99788

PM7_Dipole_Debye 3.47928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 525.57

PM7_COSMO_Volue_cubic_ang 695.88

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 4.043838844947498

OPENEYE_Name [4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(3-hydroxypropylsulfanyl)pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone

SMILES c1cc(cc(c1C(=O)c2cc(c(n2c3c(c([nH]c3C(=O)c4ccc(cc4O)C(F)(F)F)Cl)Cl)SCCCO)Cl)O)C(F)(F)F

Canonical_SMILES OCCCSc1c(Cl)cc(n1c1c(Cl)c([nH]c1C(=O)c1ccc(cc1O)C(F)(F)F)Cl)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C27H17Cl3F6N2O5S/c28-15-10-16(22(42)13-4-2-11(8-17(13)40)26(31,32)33)38(25(15)44-7-1-6-39)21-19(29)24(30)37-20(21)23(43)14-5-3-12(9-18(14)41)27(34,35)36/h2-5,8-10,37,39-41H,1,6-7H2

InChI_3D 1S/C27H17Cl3F6N2O5S/c28-15-10-16(22(42)13-4-2-11(8-17(13)40)26(31,32)33)38(25(15)44-7-1-6-39)21-19(29)24(30)37-20(21)23(43)14-5-3-12(9-18(14)41)27(34,35)36/h2-5,8-10,37,39-41H,1,6-7H2

AuxInfo 1/0/N:23,3,4,1,2,24,25,5,6,7,10,11,8,9,15,17,13,14,16,18,12,21,22,20,19,26,27,42,43,44,35,36,37,38,39,40,28,29,34,32,33,30,31,41/E:(31,32,33)(34,35,36)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFFFFSClClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s3d5;s4d6;;s5d8;s6d9;s7;s12;d7;d12;d15;d16;s8s17;s9s18;;s23;s23;s10;s11;s18s20;s12s17s19;d21;d22;s13;s14;s24;s26;s26;s26;s27;s27;s27;s19s25;s15;s16;s20;s1;s2;s3;s4;s5;s6;s7;s23;s23;s24;s24;s25;s25;s28;s32;s33;s34;/rC:-2.5016,-.1601,0;2.5852,.2094,0;-3.2445,-.8296,0;2.7929,-.7688,0;-4.4098,.456,0;4.4912,-.4133,0;;-2.7139,.8225,0;3.3343,.8797,0;-4.1975,-.5265,0;3.7421,-1.0836,0;.4993,2.5426,0;-3.6691,1.1355,0;4.2911,.5717,0;1.0015,0,0;-.3111,3.1311,0;-.3065,.9518,0;1.3066,3.1326,0;1.3133,.9518,0;-.0041,4.0845,0;-1.9711,1.4919,0;2.9708,2.5915,0;2.6834,3.2152,0;2.8926,4.193,0;2.4741,2.2373,0;-4.9374,-1.1992,0;3.9455,-2.0626,0;1.0005,4.0851,0;.5008,1.5426,0;-2.1794,2.47,0;3.7141,3.2605,0;-3.8803,2.1129,0;5.0364,1.2385,0;3.1019,5.1709,0;-5.6101,-.4593,0;-4.2647,-1.9391,0;-5.6773,-1.8719,0;4.9246,-1.8592,0;2.9664,-2.2661,0;4.1489,-3.0417,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2617,2.8207,0;-.5932,4.8925,0;-2.0258,-.3137,0;2.1099,.3648,0;-3.1389,-1.3183,0;2.4203,-1.1022,0;-4.8863,.6075,0;4.9658,-.5707,0;-.2944,-.4041,0;3.1723,3.1106,0;2.1944,3.3198,0;2.4037,4.2977,0;3.3816,4.0884,0;2.963,2.1327,0;1.9851,2.342,0;1.2949,4.4892,0;-3.5099,2.4487,0;5.5114,1.0825,0;2.7308,5.506,0;

Duplicates CHEMBL5185409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185409.sdf

Formula	C₂₇H₁₇Cl₃F₆N₂O₅S
MW	701.86
InChIKey	FGCVRNPMEDRYOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.66
logP	8.1509
PSA	140.85
MR	151.446
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.88297
PM7_Total_Energy_ev	-9165.76615
PM7_Electronic_Energy_ev	-84311.99788
PM7_Dipole_Debye	3.47928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	525.57
PM7_COSMO_Volue_cubic_ang	695.88
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	4.043838844947498
OPENEYE_Name	[4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(3-hydroxypropylsulfanyl)pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
SMILES	c1cc(cc(c1C(=O)c2cc(c(n2c3c(c([nH]c3C(=O)c4ccc(cc4O)C(F)(F)F)Cl)Cl)SCCCO)Cl)O)C(F)(F)F
Canonical_SMILES	OCCCSc1c(Cl)cc(n1c1c(Cl)c([nH]c1C(=O)c1ccc(cc1O)C(F)(F)F)Cl)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C27H17Cl3F6N2O5S/c28-15-10-16(22(42)13-4-2-11(8-17(13)40)26(31,32)33)38(25(15)44-7-1-6-39)21-19(29)24(30)37-20(21)23(43)14-5-3-12(9-18(14)41)27(34,35)36/h2-5,8-10,37,39-41H,1,6-7H2
InChI_3D	1S/C27H17Cl3F6N2O5S/c28-15-10-16(22(42)13-4-2-11(8-17(13)40)26(31,32)33)38(25(15)44-7-1-6-39)21-19(29)24(30)37-20(21)23(43)14-5-3-12(9-18(14)41)27(34,35)36/h2-5,8-10,37,39-41H,1,6-7H2
AuxInfo	1/0/N:23,3,4,1,2,24,25,5,6,7,10,11,8,9,15,17,13,14,16,18,12,21,22,20,19,26,27,42,43,44,35,36,37,38,39,40,28,29,34,32,33,30,31,41/E:(31,32,33)(34,35,36)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFFFFSClClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s3d5;s4d6;;s5d8;s6d9;s7;s12;d7;d12;d15;d16;s8s17;s9s18;;s23;s23;s10;s11;s18s20;s12s17s19;d21;d22;s13;s14;s24;s26;s26;s26;s27;s27;s27;s19s25;s15;s16;s20;s1;s2;s3;s4;s5;s6;s7;s23;s23;s24;s24;s25;s25;s28;s32;s33;s34;/rC:-2.5016,-.1601,0;2.5852,.2094,0;-3.2445,-.8296,0;2.7929,-.7688,0;-4.4098,.456,0;4.4912,-.4133,0;;-2.7139,.8225,0;3.3343,.8797,0;-4.1975,-.5265,0;3.7421,-1.0836,0;.4993,2.5426,0;-3.6691,1.1355,0;4.2911,.5717,0;1.0015,0,0;-.3111,3.1311,0;-.3065,.9518,0;1.3066,3.1326,0;1.3133,.9518,0;-.0041,4.0845,0;-1.9711,1.4919,0;2.9708,2.5915,0;2.6834,3.2152,0;2.8926,4.193,0;2.4741,2.2373,0;-4.9374,-1.1992,0;3.9455,-2.0626,0;1.0005,4.0851,0;.5008,1.5426,0;-2.1794,2.47,0;3.7141,3.2605,0;-3.8803,2.1129,0;5.0364,1.2385,0;3.1019,5.1709,0;-5.6101,-.4593,0;-4.2647,-1.9391,0;-5.6773,-1.8719,0;4.9246,-1.8592,0;2.9664,-2.2661,0;4.1489,-3.0417,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2617,2.8207,0;-.5932,4.8925,0;-2.0258,-.3137,0;2.1099,.3648,0;-3.1389,-1.3183,0;2.4203,-1.1022,0;-4.8863,.6075,0;4.9658,-.5707,0;-.2944,-.4041,0;3.1723,3.1106,0;2.1944,3.3198,0;2.4037,4.2977,0;3.3816,4.0884,0;2.963,2.1327,0;1.9851,2.342,0;1.2949,4.4892,0;-3.5099,2.4487,0;5.5114,1.0825,0;2.7308,5.506,0;
Duplicates	CHEMBL5185409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185409.sdf