CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189512_p7 (2531599)

Formula C₃₆H₄₅ClF₃N₄O₅S

MW 738.29

InChIKey NQVSGLKVJCCGCR-BDTLPGFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 95

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.62

logP 6.752

PSA 130.93

MR 192.578

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.5907

PM7_Total_Energy_ev -9084.95348

PM7_Electronic_Energy_ev -105307.41998

PM7_Dipole_Debye 12.73517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.869

PM7_LUMO_Energy_ev -3.469

PM7_COSMO_Area_square_ang 617

PM7_COSMO_Volue_cubic_ang 884.99

PM7_Electron_Affinity_ev 3.469

PM7_Ionization_Energy_ev 10.869

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -7.169

PM7_Electronigativity_ev 7.169

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 6.945210945945946

OPENEYE_Name 2-[2-[2-[3-[[3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethyl-diethyl-ammonium

SMILES c1cc(cc(c1)OCCOCCOCC[NH+](CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl

Canonical_SMILES CC[NH+](CCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)CC

InChI 1/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/p+1/fC36H45ClF3N4O5S/h42-44H/q+1

InChI_3D 1S/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/p+1/b41-23+

AuxInfo 1/1/N:26,27,24,25,28,29,1,2,4,3,5,20,22,30,31,34,35,33,32,6,7,21,17,8,9,13,11,12,14,15,10,18,19,16,23,36,50,46,47,48,37,38,39,40,41,42,44,45,43,49/E:(1,2)(3,4)(5,6)(38,39,40)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;s30;;s32;;s34;s12;w17;s16s18;s19s37;s28s29s30;d18;d19;s13s32;s31s34;s33s35;s36;s36;s36;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;/rC:7.287,2.2382,0;6.287,2.2338,0;6.5558,-3.7868,0;7.7909,1.3685,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2897,.4987,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.2162,-5.2788,0;7.2948,.4943,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-1.7228,.6985,0;-.605,2.6479,0;16.7991,-2.3574,0;18.7961,-.3544,0;16.7976,-1.3574,0;17.7961,-.3559,0;15.7961,-.3589,0;14.7961,-.3604,0;8.7961,-.3695,0;9.7961,-.368,0;12.7961,-.3634,0;11.7961,-.3649,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;16.7961,-.3574,0;4.2857,2.2344,0;2.3336,-2.0067,0;7.7961,-.371,0;13.7961,-.3619,0;10.7961,-.3665,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5357,2.672,0;6.0363,2.6665,0;6.8898,-3.4147,0;8.2909,1.3707,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.039,.066,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;-1.0742,2.475,0;-.7779,3.1171,0;-.1358,2.8208,0;16.2991,-2.3581,0;17.2991,-2.3566,0;16.7999,-2.8574,0;18.7968,-.8544,0;18.7953,.1456,0;19.2961,-.3536,0;17.2976,-1.3566,0;16.2976,-1.3581,0;17.7953,.1441,0;17.7968,-.8559,0;15.7969,-.8589,0;15.7953,.1411,0;14.7969,-.8604,0;14.7953,.1396,0;8.7969,-.8695,0;8.7953,.1305,0;9.7953,.132,0;9.7969,-.868,0;12.7953,.1366,0;12.7969,-.8634,0;11.7969,-.8649,0;11.7953,.1351,0;4.5358,.0694,0;4.3155,-1.1,0;16.7953,.1426,0;

Duplicates CHEMBL5189512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p7.sdf

Formula	C₃₆H₄₅ClF₃N₄O₅S
MW	738.29
InChIKey	NQVSGLKVJCCGCR-BDTLPGFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	95
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.62
logP	6.752
PSA	130.93
MR	192.578
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.5907
PM7_Total_Energy_ev	-9084.95348
PM7_Electronic_Energy_ev	-105307.41998
PM7_Dipole_Debye	12.73517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.869
PM7_LUMO_Energy_ev	-3.469
PM7_COSMO_Area_square_ang	617
PM7_COSMO_Volue_cubic_ang	884.99
PM7_Electron_Affinity_ev	3.469
PM7_Ionization_Energy_ev	10.869
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-7.169
PM7_Electronigativity_ev	7.169
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	6.945210945945946
OPENEYE_Name	2-[2-[2-[3-[[3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethyl-diethyl-ammonium
SMILES	c1cc(cc(c1)OCCOCCOCC[NH+](CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl
Canonical_SMILES	CC[NH+](CCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)CC
InChI	1/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/p+1/fC36H45ClF3N4O5S/h42-44H/q+1
InChI_3D	1S/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/p+1/b41-23+
AuxInfo	1/1/N:26,27,24,25,28,29,1,2,4,3,5,20,22,30,31,34,35,33,32,6,7,21,17,8,9,13,11,12,14,15,10,18,19,16,23,36,50,46,47,48,37,38,39,40,41,42,44,45,43,49/E:(1,2)(3,4)(5,6)(38,39,40)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;s30;;s32;;s34;s12;w17;s16s18;s19s37;s28s29s30;d18;d19;s13s32;s31s34;s33s35;s36;s36;s36;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;/rC:7.287,2.2382,0;6.287,2.2338,0;6.5558,-3.7868,0;7.7909,1.3685,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2897,.4987,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.2162,-5.2788,0;7.2948,.4943,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-1.7228,.6985,0;-.605,2.6479,0;16.7991,-2.3574,0;18.7961,-.3544,0;16.7976,-1.3574,0;17.7961,-.3559,0;15.7961,-.3589,0;14.7961,-.3604,0;8.7961,-.3695,0;9.7961,-.368,0;12.7961,-.3634,0;11.7961,-.3649,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;16.7961,-.3574,0;4.2857,2.2344,0;2.3336,-2.0067,0;7.7961,-.371,0;13.7961,-.3619,0;10.7961,-.3665,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5357,2.672,0;6.0363,2.6665,0;6.8898,-3.4147,0;8.2909,1.3707,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.039,.066,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;-1.0742,2.475,0;-.7779,3.1171,0;-.1358,2.8208,0;16.2991,-2.3581,0;17.2991,-2.3566,0;16.7999,-2.8574,0;18.7968,-.8544,0;18.7953,.1456,0;19.2961,-.3536,0;17.2976,-1.3566,0;16.2976,-1.3581,0;17.7953,.1441,0;17.7968,-.8559,0;15.7969,-.8589,0;15.7953,.1411,0;14.7969,-.8604,0;14.7953,.1396,0;8.7969,-.8695,0;8.7953,.1305,0;9.7953,.132,0;9.7969,-.868,0;12.7953,.1366,0;12.7969,-.8634,0;11.7969,-.8649,0;11.7953,.1351,0;4.5358,.0694,0;4.3155,-1.1,0;16.7953,.1426,0;
Duplicates	CHEMBL5189512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p7.sdf