CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192362_t0 (2534732)

Formula C₂₆H₁₂Cl₃F₆N₅O₄S

MW 710.83

InChIKey POHRWFRYABDQTI-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.77

logP 7.9457

PSA 162.19

MR 149.454

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.46036

PM7_Total_Energy_ev -9237.53312

PM7_Electronic_Energy_ev -85229.75018

PM7_Dipole_Debye 6.94982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.985

PM7_COSMO_Area_square_ang 502.38

PM7_COSMO_Volue_cubic_ang 691.54

PM7_Electron_Affinity_ev 1.985

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -5.594

PM7_Electronigativity_ev 5.594

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 4.335388750346357

OPENEYE_Name [4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(1~{H}-1,2,4-triazol-3-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)Sc5nc[nH]n5)Cl)O)C(F)(F)F

Canonical_SMILES Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1nc[nH]n1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C26H12Cl3F6N5O4S/c27-13-7-14(20(43)11-3-1-9(5-15(11)41)25(30,31)32)40(23(13)45-24-36-8-37-39-24)19-17(28)22(29)38-18(19)21(44)12-4-2-10(6-16(12)42)26(33,34)35/h1-8,38,41-42H,(H,36,37,39)/f/h37H

InChI_3D 1S/C26H12Cl3F6N5O4S/c27-13-7-14(20(43)11-3-1-9(5-15(11)41)25(30,31)32)40(23(13)45-24-36-8-37-39-24)19-17(28)22(29)38-18(19)21(44)12-4-2-10(6-16(12)42)26(33,34)35/h1-8,38,41-42H,(H,36,37,39)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,11,12,9,10,16,18,14,15,17,19,13,23,24,21,20,22,25,26,43,44,45,36,37,38,39,40,41,27,29,30,28,31,34,35,32,33,42/E:(30,31,32)(33,34,35)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFSClClClHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;s3d5;s4d6;;s5d9;s6d10;s7;s13;d7;d13;d16;d17;;s9s18;s10s19;s11;s12;d8s22;d22;s8s28;s19s21;s13s18s20;d23;d24;s14;s15;s25;s25;s25;s26;s26;s26;s20s22;s16;s17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s29;s30;s34;s35;/rC:-1.7883,-.3915,0;2.788,5.2251,0;-2.5311,-1.061,0;3.5313,5.8941,0;-3.6964,.2246,0;4.6958,4.6078,0;;3.8132,-.8131,0;-2.0006,.591,0;2.9997,4.2424,0;-3.4841,-.758,0;4.4841,5.5905,0;.4981,3.2926,0;-2.9557,.904,0;3.9547,3.9288,0;1.0015,0,0;-.3122,3.8811,0;-.3065,.9518,0;1.3054,3.8826,0;1.3133,.9518,0;-.0052,4.8344,0;3.007,.5893,0;-1.2577,1.2604,0;2.2564,3.5734,0;-4.224,-1.4307,0;5.2244,6.2627,0;2.8997,-.4064,0;3.9867,.7974,0;4.4871,-.0738,0;.9994,4.8351,0;.5008,1.5426,0;-1.466,2.2385,0;2.4641,2.5952,0;-3.1669,1.8815,0;4.1653,2.9512,0;-4.8967,-.6908,0;-3.5513,-2.1706,0;-4.964,-2.1034,0;5.8966,5.5224,0;4.5521,7.0031,0;5.9647,6.935,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2628,3.5707,0;-.5943,5.6425,0;-1.3124,-.5451,0;2.3123,5.379,0;-2.4255,-1.5498,0;3.4259,6.3829,0;-4.1729,.3761,0;5.1722,4.456,0;-.2944,-.4041,0;3.9157,-1.3025,0;4.9841,-.1281,0;1.2938,5.2392,0;-2.7965,2.2173,0;4.6412,2.798,0;

Duplicates CHEMBL5192362_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192362_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192362_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192362_t0.sdf

Formula	C₂₆H₁₂Cl₃F₆N₅O₄S
MW	710.83
InChIKey	POHRWFRYABDQTI-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.77
logP	7.9457
PSA	162.19
MR	149.454
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.46036
PM7_Total_Energy_ev	-9237.53312
PM7_Electronic_Energy_ev	-85229.75018
PM7_Dipole_Debye	6.94982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.985
PM7_COSMO_Area_square_ang	502.38
PM7_COSMO_Volue_cubic_ang	691.54
PM7_Electron_Affinity_ev	1.985
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-5.594
PM7_Electronigativity_ev	5.594
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	4.335388750346357
OPENEYE_Name	[4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(1~{H}-1,2,4-triazol-3-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)Sc5nc[nH]n5)Cl)O)C(F)(F)F
Canonical_SMILES	Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1nc[nH]n1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C26H12Cl3F6N5O4S/c27-13-7-14(20(43)11-3-1-9(5-15(11)41)25(30,31)32)40(23(13)45-24-36-8-37-39-24)19-17(28)22(29)38-18(19)21(44)12-4-2-10(6-16(12)42)26(33,34)35/h1-8,38,41-42H,(H,36,37,39)/f/h37H
InChI_3D	1S/C26H12Cl3F6N5O4S/c27-13-7-14(20(43)11-3-1-9(5-15(11)41)25(30,31)32)40(23(13)45-24-36-8-37-39-24)19-17(28)22(29)38-18(19)21(44)12-4-2-10(6-16(12)42)26(33,34)35/h1-8,38,41-42H,(H,36,37,39)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,11,12,9,10,16,18,14,15,17,19,13,23,24,21,20,22,25,26,43,44,45,36,37,38,39,40,41,27,29,30,28,31,34,35,32,33,42/E:(30,31,32)(33,34,35)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFSClClClHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;s3d5;s4d6;;s5d9;s6d10;s7;s13;d7;d13;d16;d17;;s9s18;s10s19;s11;s12;d8s22;d22;s8s28;s19s21;s13s18s20;d23;d24;s14;s15;s25;s25;s25;s26;s26;s26;s20s22;s16;s17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s29;s30;s34;s35;/rC:-1.7883,-.3915,0;2.788,5.2251,0;-2.5311,-1.061,0;3.5313,5.8941,0;-3.6964,.2246,0;4.6958,4.6078,0;;3.8132,-.8131,0;-2.0006,.591,0;2.9997,4.2424,0;-3.4841,-.758,0;4.4841,5.5905,0;.4981,3.2926,0;-2.9557,.904,0;3.9547,3.9288,0;1.0015,0,0;-.3122,3.8811,0;-.3065,.9518,0;1.3054,3.8826,0;1.3133,.9518,0;-.0052,4.8344,0;3.007,.5893,0;-1.2577,1.2604,0;2.2564,3.5734,0;-4.224,-1.4307,0;5.2244,6.2627,0;2.8997,-.4064,0;3.9867,.7974,0;4.4871,-.0738,0;.9994,4.8351,0;.5008,1.5426,0;-1.466,2.2385,0;2.4641,2.5952,0;-3.1669,1.8815,0;4.1653,2.9512,0;-4.8967,-.6908,0;-3.5513,-2.1706,0;-4.964,-2.1034,0;5.8966,5.5224,0;4.5521,7.0031,0;5.9647,6.935,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2628,3.5707,0;-.5943,5.6425,0;-1.3124,-.5451,0;2.3123,5.379,0;-2.4255,-1.5498,0;3.4259,6.3829,0;-4.1729,.3761,0;5.1722,4.456,0;-.2944,-.4041,0;3.9157,-1.3025,0;4.9841,-.1281,0;1.2938,5.2392,0;-2.7965,2.2173,0;4.6412,2.798,0;
Duplicates	CHEMBL5192362_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192362_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192362_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192362_t0.sdf