CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188966 (2530982)

Formula C₃₁H₁₅Cl₃F₆N₄O₄S

MW 759.9

InChIKey VWRZUBFEODWRRE-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.61

logP 9.7039

PSA 149.3

MR 169.165

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.82885

PM7_Total_Energy_ev -9706.261

PM7_Electronic_Energy_ev -96470.89772

PM7_Dipole_Debye 2.74334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 534.32

PM7_COSMO_Volue_cubic_ang 747.19

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 3.919058747170816

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

SMILES c1ccc2c(c1)nc([nH]2)Sc3c(cc(n3c4c(c([nH]c4C(=O)c5ccc(cc5O)C(F)(F)F)Cl)Cl)C(=O)c6ccc(cc6O)C(F)(F)F)Cl

Canonical_SMILES Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1[nH]c2c(n1)cccc2)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C31H15Cl3F6N4O4S/c32-16-11-19(25(47)14-7-5-12(9-20(14)45)30(35,36)37)44(28(16)49-29-41-17-3-1-2-4-18(17)42-29)24-22(33)27(34)43-23(24)26(48)15-8-6-13(10-21(15)46)31(38,39)40/h1-11,43,45-46H,(H,41,42)/f/h41H

InChI_3D 1S/C31H15Cl3F6N4O4S/c32-16-11-19(25(47)14-7-5-12(9-20(14)45)30(35,36)37)44(28(16)49-29-41-17-3-1-2-4-18(17)42-29)24-22(33)27(34)43-23(24)26(48)15-8-6-13(10-21(15)46)31(38,39)40/h1-11,43,45-46H,(H,41,42)

AuxInfo 1/1/N:1,2,7,8,5,6,3,4,9,10,11,14,15,12,13,21,16,17,23,19,20,22,24,18,28,29,26,25,27,30,31,47,48,49,40,41,42,43,44,45,32,33,34,35,38,39,36,37,46/E:(1,2)(3,4)(17,18)(35,36,37)(38,39,40)(41,42)/F:2,1,8,7,5,6,3,4,9,10,11,14,15,12,13,21,17,16,23,19,20,22,24,18,28,29,26,25,27,30,31,47,48,49,40,41,42,43,44,45,33,32,34,35,38,39,36,37,46/E:(35,36,37)(38,39,40)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSClClClHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;s3;s4;s5d9;s6d10;d7;d8s16;;s9d12;s10d13;s11;s18;d11;d18;d21;d22;;s12s23;s13s24;s14;s15;s16d27;s17s27;s24s26;s18s23s25;d28;d29;s19;s20;s30;s30;s30;s31;s31;s31;s25s27;s21;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s33;s34;s38;s39;/rC:;0,1.0058,0;6.2648,-4.1853,0;10.3259,.0669,0;6.3676,-5.18,0;11.3259,.0624,0;.868,-.4979,0;.868,1.5137,0;8.094,-5.0067,0;11.323,-1.6728,0;5.1228,-1.9503,0;7.0808,-3.5983,0;9.8219,-.8028,0;7.278,-5.5937,0;11.827,-.8031,0;1.736,-.0013,0;1.736,1.0058,0;6.9595,.8274,0;7.9996,-4.006,0;10.3178,-1.677,0;4.3795,-1.2792,0;6.7554,1.8079,0;5.9881,-1.4492,0;7.9538,.7214,0;4.7858,-.3637,0;7.6237,2.3072,0;3.2858,.5022,0;6.901,-1.8576,0;8.8219,-.7982,0;7.3764,-6.5889,0;12.827,-.8032,0;2.6938,-.3126,0;2.6938,1.3168,0;8.3677,1.6321,0;5.7848,-.4697,0;7.711,-1.2712,0;8.3179,-1.6619,0;8.8113,-3.422,0;9.8164,-2.5422,0;8.3716,-6.4905,0;6.3813,-6.6873,0;7.4748,-7.584,0;12.8268,-1.8032,0;12.8272,.1968,0;13.827,-.8034,0;4.2858,.5023,0;3.4013,-1.4869,0;5.8431,2.2174,0;7.731,3.3014,0;-.4327,-.2506,0;-.4337,1.2545,0;5.8087,-3.9804,0;10.0772,.5007,0;5.9617,-5.472,0;11.5766,.495,0;.8677,-.9979,0;.868,2.0137,0;8.5492,-5.2136,0;11.5735,-2.1054,0;5.0705,-2.4475,0;2.8483,1.7923,0;8.8574,1.7333,0;9.2672,-3.6276,0;9.3164,-2.5414,0;

Duplicates CHEMBL5188966

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188966.sdf

Formula	C₃₁H₁₅Cl₃F₆N₄O₄S
MW	759.9
InChIKey	VWRZUBFEODWRRE-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.61
logP	9.7039
PSA	149.3
MR	169.165
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.82885
PM7_Total_Energy_ev	-9706.261
PM7_Electronic_Energy_ev	-96470.89772
PM7_Dipole_Debye	2.74334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	534.32
PM7_COSMO_Volue_cubic_ang	747.19
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	3.919058747170816
OPENEYE_Name	[5-(1~{H}-benzimidazol-2-ylsulfanyl)-4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
SMILES	c1ccc2c(c1)nc([nH]2)Sc3c(cc(n3c4c(c([nH]c4C(=O)c5ccc(cc5O)C(F)(F)F)Cl)Cl)C(=O)c6ccc(cc6O)C(F)(F)F)Cl
Canonical_SMILES	Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1[nH]c2c(n1)cccc2)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C31H15Cl3F6N4O4S/c32-16-11-19(25(47)14-7-5-12(9-20(14)45)30(35,36)37)44(28(16)49-29-41-17-3-1-2-4-18(17)42-29)24-22(33)27(34)43-23(24)26(48)15-8-6-13(10-21(15)46)31(38,39)40/h1-11,43,45-46H,(H,41,42)/f/h41H
InChI_3D	1S/C31H15Cl3F6N4O4S/c32-16-11-19(25(47)14-7-5-12(9-20(14)45)30(35,36)37)44(28(16)49-29-41-17-3-1-2-4-18(17)42-29)24-22(33)27(34)43-23(24)26(48)15-8-6-13(10-21(15)46)31(38,39)40/h1-11,43,45-46H,(H,41,42)
AuxInfo	1/1/N:1,2,7,8,5,6,3,4,9,10,11,14,15,12,13,21,16,17,23,19,20,22,24,18,28,29,26,25,27,30,31,47,48,49,40,41,42,43,44,45,32,33,34,35,38,39,36,37,46/E:(1,2)(3,4)(17,18)(35,36,37)(38,39,40)(41,42)/F:2,1,8,7,5,6,3,4,9,10,11,14,15,12,13,21,17,16,23,19,20,22,24,18,28,29,26,25,27,30,31,47,48,49,40,41,42,43,44,45,33,32,34,35,38,39,36,37,46/E:(35,36,37)(38,39,40)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSClClClHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;s3;s4;s5d9;s6d10;d7;d8s16;;s9d12;s10d13;s11;s18;d11;d18;d21;d22;;s12s23;s13s24;s14;s15;s16d27;s17s27;s24s26;s18s23s25;d28;d29;s19;s20;s30;s30;s30;s31;s31;s31;s25s27;s21;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s33;s34;s38;s39;/rC:;0,1.0058,0;6.2648,-4.1853,0;10.3259,.0669,0;6.3676,-5.18,0;11.3259,.0624,0;.868,-.4979,0;.868,1.5137,0;8.094,-5.0067,0;11.323,-1.6728,0;5.1228,-1.9503,0;7.0808,-3.5983,0;9.8219,-.8028,0;7.278,-5.5937,0;11.827,-.8031,0;1.736,-.0013,0;1.736,1.0058,0;6.9595,.8274,0;7.9996,-4.006,0;10.3178,-1.677,0;4.3795,-1.2792,0;6.7554,1.8079,0;5.9881,-1.4492,0;7.9538,.7214,0;4.7858,-.3637,0;7.6237,2.3072,0;3.2858,.5022,0;6.901,-1.8576,0;8.8219,-.7982,0;7.3764,-6.5889,0;12.827,-.8032,0;2.6938,-.3126,0;2.6938,1.3168,0;8.3677,1.6321,0;5.7848,-.4697,0;7.711,-1.2712,0;8.3179,-1.6619,0;8.8113,-3.422,0;9.8164,-2.5422,0;8.3716,-6.4905,0;6.3813,-6.6873,0;7.4748,-7.584,0;12.8268,-1.8032,0;12.8272,.1968,0;13.827,-.8034,0;4.2858,.5023,0;3.4013,-1.4869,0;5.8431,2.2174,0;7.731,3.3014,0;-.4327,-.2506,0;-.4337,1.2545,0;5.8087,-3.9804,0;10.0772,.5007,0;5.9617,-5.472,0;11.5766,.495,0;.8677,-.9979,0;.868,2.0137,0;8.5492,-5.2136,0;11.5735,-2.1054,0;5.0705,-2.4475,0;2.8483,1.7923,0;8.8574,1.7333,0;9.2672,-3.6276,0;9.3164,-2.5414,0;
Duplicates	CHEMBL5188966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188966.sdf