CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192916 (2535363)

Formula C₄₀H₄₇ClF₃N₃O₉S

MW 838.34

InChIKey WRSQITVEHKZTRC-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 25

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.84

logP 7.1313

PSA 167.84

MR 208.284

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.42905

PM7_Total_Energy_ev -10601.92963

PM7_Electronic_Energy_ev -133037.59422

PM7_Dipole_Debye 5.19187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 636.12

PM7_COSMO_Volue_cubic_ang 987.16

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.3229746535875977

OPENEYE_Name ~{N}-[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]-3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

SMILES c1cc(cc(c1)OCCOCCOCCOCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(c(c5)C(F)(F)F)Cl

Canonical_SMILES OCCOCCOCCOCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C

InChI 1/C40H47ClF3N3O9S/c1-39(2)9-8-31-34(24-39)57-38(35(31)36(49)28-25-45-47(26-28)29-6-7-33(41)32(23-29)40(42,43)44)46-37(50)27-4-3-5-30(22-27)56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-48/h3-7,22-23,25-26,48H,8-21,24H2,1-2H3,(H,46,50)/f/h46H

InChI_3D 1S/C40H47ClF3N3O9S/c1-39(2)9-8-31-34(24-39)57-38(35(31)36(49)28-25-45-47(26-28)29-6-7-33(41)32(23-29)40(42,43)44)46-37(50)27-4-3-5-30(22-27)56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-48/h3-7,22-23,25-26,48H,8-21,24H2,1-2H3,(H,46,50)

AuxInfo 1/1/N:26,27,1,2,4,3,5,22,24,28,30,32,34,36,38,39,37,35,33,31,29,6,7,23,8,9,10,11,15,16,13,14,17,18,12,20,21,19,25,40,57,53,54,55,41,43,42,46,44,45,48,50,52,51,49,47,56/E:(1,2)(42,43,44)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s8d9;;s12;s7;s3d7;d4s6;s5d14;d13;d12;s11s12;s10;s13;s18;s22;s23s24;s25;s25;;;s28;s29;;;s32;s33;;;s36;s37;s14;d8;s9s15s41;s19s21;d20;d21;s28;s16s29;s30s32;s31s33;s34s36;s35s37;s38s39;s40;s40;s40;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;s46;/rC:-4.9302,-5.34,0;-3.9359,-5.2323,0;2.4712,2.238,0;-5.5212,-4.5269,0;3.4277,2.5473,0;-4.1178,-3.5067,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-3.5268,-4.3198,0;;-.6249,-2.3285,0;.3599,-2.5392,0;3.9615,.8964,0;2.2648,1.2595,0;-5.118,-3.6061,0;4.1777,1.8781,0;.4639,-3.5408,0;-1.1296,-3.2001,0;-1.0305,-1.4144,0;-2.5321,-4.2165,0;1.172,-1.9556,0;1.3797,-3.9565,0;2.0867,-2.3611,0;2.1906,-3.3616,0;3.8725,-2.878,0;2.9619,-4.9324,0;-22.6124,-4.5784,0;-6.7005,-2.902,0;-21.6179,-4.4736,0;-7.695,-3.0068,0;-19.629,-4.2641,0;-9.684,-3.2164,0;-18.6345,-4.1593,0;-10.6785,-3.3211,0;-16.6455,-3.9498,0;-12.6675,-3.5307,0;-15.651,-3.845,0;-13.662,-3.6354,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-2.1243,-3.3034,0;-2.0249,-1.3086,0;-1.9453,-5.0262,0;-23.6069,-4.6832,0;-5.706,-2.7973,0;-20.6235,-4.3689,0;-8.6895,-3.1116,0;-17.64,-4.0545,0;-11.673,-3.4259,0;-14.6565,-3.7402,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;-.4567,-3.9492,0;5.1292,2.1857,0;-5.1328,-5.7971,0;-3.6419,-5.6367,0;2.0997,2.5725,0;-6.0183,-4.5807,0;3.5309,3.0365,0;-3.9132,-3.0505,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;.8133,-1.6073,0;1.4518,-1.5413,0;1.7396,-4.3036,0;1.0988,-4.3701,0;2.2074,-1.8759,0;2.5855,-2.3962,0;3.7343,-2.3975,0;4.0106,-3.3585,0;4.353,-2.7399,0;3.4108,-4.712,0;2.5131,-5.1528,0;3.1823,-5.3812,0;-22.5601,-5.0757,0;-22.6648,-4.0812,0;-6.7529,-2.4048,0;-6.6481,-3.3993,0;-21.6703,-3.9764,0;-21.5656,-4.9709,0;-7.6426,-3.5041,0;-7.7474,-2.5096,0;-19.5766,-4.7613,0;-19.6813,-3.7668,0;-9.7364,-2.7191,0;-9.6316,-3.7136,0;-18.6868,-3.6621,0;-18.5821,-4.6566,0;-10.6261,-3.8184,0;-10.7309,-2.8239,0;-16.5931,-4.447,0;-16.6979,-3.4525,0;-12.7199,-3.0334,0;-12.6151,-4.0279,0;-15.7034,-3.3477,0;-15.5986,-4.3422,0;-13.6096,-4.1327,0;-13.7144,-3.1382,0;-2.4177,-2.8986,0;-23.8102,-5.14,0;

Duplicates CHEMBL5192916

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192916.sdf

Formula	C₄₀H₄₇ClF₃N₃O₉S
MW	838.34
InChIKey	WRSQITVEHKZTRC-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	25
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.84
logP	7.1313
PSA	167.84
MR	208.284
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.42905
PM7_Total_Energy_ev	-10601.92963
PM7_Electronic_Energy_ev	-133037.59422
PM7_Dipole_Debye	5.19187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	636.12
PM7_COSMO_Volue_cubic_ang	987.16
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.3229746535875977
OPENEYE_Name	~{N}-[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]-3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILES	c1cc(cc(c1)OCCOCCOCCOCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(c(c5)C(F)(F)F)Cl
Canonical_SMILES	OCCOCCOCCOCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C
InChI	1/C40H47ClF3N3O9S/c1-39(2)9-8-31-34(24-39)57-38(35(31)36(49)28-25-45-47(26-28)29-6-7-33(41)32(23-29)40(42,43)44)46-37(50)27-4-3-5-30(22-27)56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-48/h3-7,22-23,25-26,48H,8-21,24H2,1-2H3,(H,46,50)/f/h46H
InChI_3D	1S/C40H47ClF3N3O9S/c1-39(2)9-8-31-34(24-39)57-38(35(31)36(49)28-25-45-47(26-28)29-6-7-33(41)32(23-29)40(42,43)44)46-37(50)27-4-3-5-30(22-27)56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-48/h3-7,22-23,25-26,48H,8-21,24H2,1-2H3,(H,46,50)
AuxInfo	1/1/N:26,27,1,2,4,3,5,22,24,28,30,32,34,36,38,39,37,35,33,31,29,6,7,23,8,9,10,11,15,16,13,14,17,18,12,20,21,19,25,40,57,53,54,55,41,43,42,46,44,45,48,50,52,51,49,47,56/E:(1,2)(42,43,44)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s8d9;;s12;s7;s3d7;d4s6;s5d14;d13;d12;s11s12;s10;s13;s18;s22;s23s24;s25;s25;;;s28;s29;;;s32;s33;;;s36;s37;s14;d8;s9s15s41;s19s21;d20;d21;s28;s16s29;s30s32;s31s33;s34s36;s35s37;s38s39;s40;s40;s40;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;s46;/rC:-4.9302,-5.34,0;-3.9359,-5.2323,0;2.4712,2.238,0;-5.5212,-4.5269,0;3.4277,2.5473,0;-4.1178,-3.5067,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-3.5268,-4.3198,0;;-.6249,-2.3285,0;.3599,-2.5392,0;3.9615,.8964,0;2.2648,1.2595,0;-5.118,-3.6061,0;4.1777,1.8781,0;.4639,-3.5408,0;-1.1296,-3.2001,0;-1.0305,-1.4144,0;-2.5321,-4.2165,0;1.172,-1.9556,0;1.3797,-3.9565,0;2.0867,-2.3611,0;2.1906,-3.3616,0;3.8725,-2.878,0;2.9619,-4.9324,0;-22.6124,-4.5784,0;-6.7005,-2.902,0;-21.6179,-4.4736,0;-7.695,-3.0068,0;-19.629,-4.2641,0;-9.684,-3.2164,0;-18.6345,-4.1593,0;-10.6785,-3.3211,0;-16.6455,-3.9498,0;-12.6675,-3.5307,0;-15.651,-3.845,0;-13.662,-3.6354,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-2.1243,-3.3034,0;-2.0249,-1.3086,0;-1.9453,-5.0262,0;-23.6069,-4.6832,0;-5.706,-2.7973,0;-20.6235,-4.3689,0;-8.6895,-3.1116,0;-17.64,-4.0545,0;-11.673,-3.4259,0;-14.6565,-3.7402,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;-.4567,-3.9492,0;5.1292,2.1857,0;-5.1328,-5.7971,0;-3.6419,-5.6367,0;2.0997,2.5725,0;-6.0183,-4.5807,0;3.5309,3.0365,0;-3.9132,-3.0505,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;.8133,-1.6073,0;1.4518,-1.5413,0;1.7396,-4.3036,0;1.0988,-4.3701,0;2.2074,-1.8759,0;2.5855,-2.3962,0;3.7343,-2.3975,0;4.0106,-3.3585,0;4.353,-2.7399,0;3.4108,-4.712,0;2.5131,-5.1528,0;3.1823,-5.3812,0;-22.5601,-5.0757,0;-22.6648,-4.0812,0;-6.7529,-2.4048,0;-6.6481,-3.3993,0;-21.6703,-3.9764,0;-21.5656,-4.9709,0;-7.6426,-3.5041,0;-7.7474,-2.5096,0;-19.5766,-4.7613,0;-19.6813,-3.7668,0;-9.7364,-2.7191,0;-9.6316,-3.7136,0;-18.6868,-3.6621,0;-18.5821,-4.6566,0;-10.6261,-3.8184,0;-10.7309,-2.8239,0;-16.5931,-4.447,0;-16.6979,-3.4525,0;-12.7199,-3.0334,0;-12.6151,-4.0279,0;-15.7034,-3.3477,0;-15.5986,-4.3422,0;-13.6096,-4.1327,0;-13.7144,-3.1382,0;-2.4177,-2.8986,0;-23.8102,-5.14,0;
Duplicates	CHEMBL5192916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192916.sdf