CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190131 (2532307)

Formula C₂₈H₁₃Cl₃F₆N₄O₄S

MW 721.85

InChIKey NUXUCKKWIZPHRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.21

logP 8.6176

PSA 146.4

MR 155.104

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.68866

PM7_Total_Energy_ev -9311.02276

PM7_Electronic_Energy_ev -87021.6069

PM7_Dipole_Debye 4.41334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.975

PM7_COSMO_Area_square_ang 517.55

PM7_COSMO_Volue_cubic_ang 717.59

PM7_Electron_Affinity_ev 1.975

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -5.736

PM7_Electronigativity_ev 5.736

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 4.374062217495347

OPENEYE_Name [4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-pyrazin-2-ylsulfanyl-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)Sc5cnccn5)Cl)O)C(F)(F)F

Canonical_SMILES Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1nccnc1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C28H13Cl3F6N4O4S/c29-15-9-16(23(44)13-3-1-11(7-17(13)42)27(32,33)34)41(26(15)46-19-10-38-5-6-39-19)22-20(30)25(31)40-21(22)24(45)14-4-2-12(8-18(14)43)28(35,36)37/h1-10,40,42-43H

InChI_3D 1S/C28H13Cl3F6N4O4S/c29-15-9-16(23(44)13-3-1-11(7-17(13)42)27(32,33)34)41(26(15)46-19-10-38-5-6-39-19)22-20(30)25(31)40-21(22)24(45)14-4-2-12(8-18(14)43)28(35,36)37/h1-10,40,42-43H

AuxInfo 1/0/N:3,4,1,2,8,9,5,6,7,10,13,14,11,12,18,20,16,17,22,19,21,15,25,26,24,23,27,28,44,45,46,37,38,39,40,41,42,29,30,31,32,35,36,33,34,43/E:(32,33,34)(35,36,37)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSClClClHHHHHHHHHHHHH/rB:;d1;d2;;;;;d8;;s1;s2;s3d5;s4d6;;s5d11;s6d12;s7;s15;d7;d15;s10;d18;d19;s11s20;s12s21;s13;s14;s8d10;s9d22;s21s24;s15s20s23;d25;d26;s16;s17;s27;s27;s27;s28;s28;s28;s22s23;s18;s19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s31;s35;s36;/rC:6.8635,-.5974,0;3.5827,5.8621,0;7.4474,-1.4092,0;2.9983,6.6735,0;8.8589,-.4001,0;1.5874,5.6635,0;5.199,.1645,0;;0,1.0051,0;1.7348,0,0;7.2794,.3177,0;3.1674,4.9467,0;8.443,-1.3152,0;2.0027,6.5789,0;5.4106,3.4878,0;8.2792,.421,0;2.1676,4.8427,0;4.2203,.3769,0;6.3273,3.8911,0;5.7004,1.0296,0;4.7468,4.2357,0;1.7348,1.0051,0;4.1174,1.3732,0;6.2295,4.8878,0;6.6954,1.1295,0;3.7519,4.1352,0;9.0234,-2.1296,0;1.4218,7.3929,0;.8674,-.4976,0;.8674,1.5126,0;5.2479,5.1015,0;5.0368,1.7782,0;7.1064,2.0411,0;3.3414,3.2234,0;8.6929,1.3314,0;1.7545,3.9321,0;9.8378,-1.5492,0;8.2091,-2.7099,0;9.6038,-2.9439,0;.6078,6.812,0;2.2358,7.9738,0;.8409,8.2069,0;3.2529,1.8757,0;3.4751,-.2899,0;7.1905,3.3861,0;6.9766,5.5526,0;6.3659,-.6466,0;4.0803,5.9115,0;7.2406,-1.8644,0;3.2048,7.1288,0;9.3567,-.3531,0;1.0896,5.6162,0;5.401,-.2929,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.0459,5.5589,0;8.4021,1.7382,0;1.2569,3.8833,0;

Duplicates CHEMBL5190131

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190131.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190131.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190131.sdf

Formula	C₂₈H₁₃Cl₃F₆N₄O₄S
MW	721.85
InChIKey	NUXUCKKWIZPHRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.21
logP	8.6176
PSA	146.4
MR	155.104
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.68866
PM7_Total_Energy_ev	-9311.02276
PM7_Electronic_Energy_ev	-87021.6069
PM7_Dipole_Debye	4.41334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.975
PM7_COSMO_Area_square_ang	517.55
PM7_COSMO_Volue_cubic_ang	717.59
PM7_Electron_Affinity_ev	1.975
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-5.736
PM7_Electronigativity_ev	5.736
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	4.374062217495347
OPENEYE_Name	[4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-pyrazin-2-ylsulfanyl-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)Sc5cnccn5)Cl)O)C(F)(F)F
Canonical_SMILES	Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1nccnc1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C28H13Cl3F6N4O4S/c29-15-9-16(23(44)13-3-1-11(7-17(13)42)27(32,33)34)41(26(15)46-19-10-38-5-6-39-19)22-20(30)25(31)40-21(22)24(45)14-4-2-12(8-18(14)43)28(35,36)37/h1-10,40,42-43H
InChI_3D	1S/C28H13Cl3F6N4O4S/c29-15-9-16(23(44)13-3-1-11(7-17(13)42)27(32,33)34)41(26(15)46-19-10-38-5-6-39-19)22-20(30)25(31)40-21(22)24(45)14-4-2-12(8-18(14)43)28(35,36)37/h1-10,40,42-43H
AuxInfo	1/0/N:3,4,1,2,8,9,5,6,7,10,13,14,11,12,18,20,16,17,22,19,21,15,25,26,24,23,27,28,44,45,46,37,38,39,40,41,42,29,30,31,32,35,36,33,34,43/E:(32,33,34)(35,36,37)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSClClClHHHHHHHHHHHHH/rB:;d1;d2;;;;;d8;;s1;s2;s3d5;s4d6;;s5d11;s6d12;s7;s15;d7;d15;s10;d18;d19;s11s20;s12s21;s13;s14;s8d10;s9d22;s21s24;s15s20s23;d25;d26;s16;s17;s27;s27;s27;s28;s28;s28;s22s23;s18;s19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s31;s35;s36;/rC:6.8635,-.5974,0;3.5827,5.8621,0;7.4474,-1.4092,0;2.9983,6.6735,0;8.8589,-.4001,0;1.5874,5.6635,0;5.199,.1645,0;;0,1.0051,0;1.7348,0,0;7.2794,.3177,0;3.1674,4.9467,0;8.443,-1.3152,0;2.0027,6.5789,0;5.4106,3.4878,0;8.2792,.421,0;2.1676,4.8427,0;4.2203,.3769,0;6.3273,3.8911,0;5.7004,1.0296,0;4.7468,4.2357,0;1.7348,1.0051,0;4.1174,1.3732,0;6.2295,4.8878,0;6.6954,1.1295,0;3.7519,4.1352,0;9.0234,-2.1296,0;1.4218,7.3929,0;.8674,-.4976,0;.8674,1.5126,0;5.2479,5.1015,0;5.0368,1.7782,0;7.1064,2.0411,0;3.3414,3.2234,0;8.6929,1.3314,0;1.7545,3.9321,0;9.8378,-1.5492,0;8.2091,-2.7099,0;9.6038,-2.9439,0;.6078,6.812,0;2.2358,7.9738,0;.8409,8.2069,0;3.2529,1.8757,0;3.4751,-.2899,0;7.1905,3.3861,0;6.9766,5.5526,0;6.3659,-.6466,0;4.0803,5.9115,0;7.2406,-1.8644,0;3.2048,7.1288,0;9.3567,-.3531,0;1.0896,5.6162,0;5.401,-.2929,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.0459,5.5589,0;8.4021,1.7382,0;1.2569,3.8833,0;
Duplicates	CHEMBL5190131
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190131.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190131.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190131.sdf