CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196373_p7 (2539155)

Formula C₃₉H₃₈ClF₃N₆O₆S

MW 811.28

InChIKey XDYLIYOOERYQTB-GVPZZKQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.08

logP 7.7088

PSA 157.65

MR 213.723

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.1401

PM7_Total_Energy_ev -10028.99162

PM7_Electronic_Energy_ev -130999.94332

PM7_Dipole_Debye 6.91411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 544.85

PM7_COSMO_Volue_cubic_ang 907.09

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.1074137572176714

OPENEYE_Name (2~{R})-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]-6-(2-furyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate

SMILES c1ccc(c(c1)CC(C(=O)[O-])Oc2c3c(c(sc3ncn2)c4ccco4)c5ccc(c(c5C)Cl)OCC[NH+]6CCN(CC6)C)OCc7ccnn7CC(F)(F)F

Canonical_SMILES CN1CC[NH+](CC1)CCOc1ccc(c(c1Cl)C)c1c(sc2c1c(ncn2)O[C@@H](C(=O)O)Cc1ccccc1OCc1ccnn1CC(F)(F)F)c1ccco1

InChI 1/C39H38ClF3N6O6S/c1-24-27(9-10-29(34(24)40)53-19-17-48-15-13-47(2)14-16-48)32-33-36(44-23-45-37(33)56-35(32)30-8-5-18-52-30)55-31(38(50)51)20-25-6-3-4-7-28(25)54-21-26-11-12-46-49(26)22-39(41,42)43/h3-12,18,23,31H,13-17,19-22H2,1-2H3,(H,50,51)/f/h48H

InChI_3D 1S/C39H38ClF3N6O6S/c1-24-27(9-10-29(34(24)40)53-19-17-48-15-13-47(2)14-16-48)32-33-36(44-23-45-37(33)56-35(32)30-8-5-18-52-30)55-31(38(50)51)20-25-6-3-4-7-28(25)54-21-26-11-12-46-49(26)22-39(41,42)43/h3-12,18,23,31H,13-17,19-22H2,1-2H3,(H,50,51)/p+1/t31-/m1/s1

AuxInfo 1/1/N:31,32,1,2,3,5,6,8,4,7,9,10,27,28,29,30,36,11,37,33,34,35,12,17,16,23,14,18,19,21,38,15,13,20,22,24,25,26,39,56,52,53,54,41,42,40,44,45,43,46,48,47,50,49,51,55/E:(13,14)(15,16)(41,42,43)(50,51)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOO-OOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d4;s3;;s9;d3;;;s4;s13s14;d5;d14;d6s16;s7;s17d19;d8;d15s21;d9;d13;s13;;;;s27;s28;s17;;s16;s23;;;s36;s26s33;s35;d10;d12s24;s12d25;s23s35s40;s27s28s32;s29s30s36;d26;s11s21;s26;s18s34;s19s37;s24s38;s39;s39;s39;s22s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s45;/rC:-1.3669,1.3701,0;-2.3669,1.3764,0;6.5782,1.004,0;2.5664,-2.721,0;-.8673,.5037,0;-2.8725,.5076,0;2.8712,-3.6734,0;5.6253,1.3121,0;-5.466,-.4119,0;-6.4176,-.7189,0;6.5771,.0041,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-1.373,-.3651,0;4.2174,-2.1873,0;-2.3781,-.3675,0;3.8541,-3.8839,0;4.5322,-3.1419,0;5.0358,.5024,0;3.2858,.5023,0;-4.8811,-1.2248,0;.868,-.4978,0;1.736,1.0058,0;-.8655,-3.2469,0;2.4475,-9.1559,0;.7139,-9.091,0;2.4851,-8.1515,0;.7515,-8.0866,0;4.8855,-1.4432,0;1.5247,-10.62,0;-.4987,-1.8811,0;-3.8811,-1.2283,0;-5.1657,-2.9859,0;2.8141,-6.3166,0;3.4865,-5.5765,0;.0008,-2.7473,0;-4.8598,-3.9379,0;-6.4257,-1.7193,0;;.868,1.5138,0;-5.4716,-2.0338,0;1.5621,-9.6207,0;1.6373,-7.6119,0;-.866,-4.2469,0;5.6272,-.3097,0;-1.7312,-2.7464,0;-2.8811,-1.2318,0;4.1589,-4.8363,0;.8671,-2.2478,0;-5.8119,-4.2438,0;-3.9078,-3.632,0;-4.5539,-4.89,0;2.6938,1.3169,0;5.5101,-3.3513,0;-1.1154,1.8022,0;-2.6147,1.8107,0;6.9827,1.298,0;2.0775,-2.6163,0;-.3673,.5027,0;-3.3725,.5109,0;2.5356,-4.044,0;5.4707,1.7876,0;-5.3099,.0631,0;-6.8206,-.423,0;6.9821,-.289,0;-.4337,1.2545,0;2.5999,-9.6321,0;2.9429,-9.088,0;.225,-8.9863,0;.5263,-9.5545,0;2.9737,-8.2576,0;2.6754,-7.6891,0;.5964,-7.6113,0;.2564,-8.1559,0;4.5134,-1.1092,0;5.2575,-1.7773,0;5.2195,-1.0712,0;2.0243,-10.6387,0;1.025,-10.6013,0;1.506,-11.1197,0;-.0656,-1.6313,0;-.9319,-2.1308,0;-3.8794,-.7283,0;-3.8828,-1.7283,0;-4.6897,-2.8329,0;-5.6418,-3.1388,0;2.444,-5.9804,0;3.1841,-6.6528,0;3.8566,-5.9127,0;3.1164,-5.2403,0;.2506,-3.1805,0;1.3297,-7.2177,0;

Duplicates CHEMBL5196373_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196373_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196373_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196373_p7.sdf

Formula	C₃₉H₃₈ClF₃N₆O₆S
MW	811.28
InChIKey	XDYLIYOOERYQTB-GVPZZKQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.08
logP	7.7088
PSA	157.65
MR	213.723
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.1401
PM7_Total_Energy_ev	-10028.99162
PM7_Electronic_Energy_ev	-130999.94332
PM7_Dipole_Debye	6.91411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	544.85
PM7_COSMO_Volue_cubic_ang	907.09
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.1074137572176714
OPENEYE_Name	(2~{R})-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]-6-(2-furyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
SMILES	c1ccc(c(c1)CC(C(=O)[O-])Oc2c3c(c(sc3ncn2)c4ccco4)c5ccc(c(c5C)Cl)OCC[NH+]6CCN(CC6)C)OCc7ccnn7CC(F)(F)F
Canonical_SMILES	CN1CC[NH+](CC1)CCOc1ccc(c(c1Cl)C)c1c(sc2c1c(ncn2)O[C@@H](C(=O)O)Cc1ccccc1OCc1ccnn1CC(F)(F)F)c1ccco1
InChI	1/C39H38ClF3N6O6S/c1-24-27(9-10-29(34(24)40)53-19-17-48-15-13-47(2)14-16-48)32-33-36(44-23-45-37(33)56-35(32)30-8-5-18-52-30)55-31(38(50)51)20-25-6-3-4-7-28(25)54-21-26-11-12-46-49(26)22-39(41,42)43/h3-12,18,23,31H,13-17,19-22H2,1-2H3,(H,50,51)/f/h48H
InChI_3D	1S/C39H38ClF3N6O6S/c1-24-27(9-10-29(34(24)40)53-19-17-48-15-13-47(2)14-16-48)32-33-36(44-23-45-37(33)56-35(32)30-8-5-18-52-30)55-31(38(50)51)20-25-6-3-4-7-28(25)54-21-26-11-12-46-49(26)22-39(41,42)43/h3-12,18,23,31H,13-17,19-22H2,1-2H3,(H,50,51)/p+1/t31-/m1/s1
AuxInfo	1/1/N:31,32,1,2,3,5,6,8,4,7,9,10,27,28,29,30,36,11,37,33,34,35,12,17,16,23,14,18,19,21,38,15,13,20,22,24,25,26,39,56,52,53,54,41,42,40,44,45,43,46,48,47,50,49,51,55/E:(13,14)(15,16)(41,42,43)(50,51)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOO-OOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d4;s3;;s9;d3;;;s4;s13s14;d5;d14;d6s16;s7;s17d19;d8;d15s21;d9;d13;s13;;;;s27;s28;s17;;s16;s23;;;s36;s26s33;s35;d10;d12s24;s12d25;s23s35s40;s27s28s32;s29s30s36;d26;s11s21;s26;s18s34;s19s37;s24s38;s39;s39;s39;s22s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s45;/rC:-1.3669,1.3701,0;-2.3669,1.3764,0;6.5782,1.004,0;2.5664,-2.721,0;-.8673,.5037,0;-2.8725,.5076,0;2.8712,-3.6734,0;5.6253,1.3121,0;-5.466,-.4119,0;-6.4176,-.7189,0;6.5771,.0041,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-1.373,-.3651,0;4.2174,-2.1873,0;-2.3781,-.3675,0;3.8541,-3.8839,0;4.5322,-3.1419,0;5.0358,.5024,0;3.2858,.5023,0;-4.8811,-1.2248,0;.868,-.4978,0;1.736,1.0058,0;-.8655,-3.2469,0;2.4475,-9.1559,0;.7139,-9.091,0;2.4851,-8.1515,0;.7515,-8.0866,0;4.8855,-1.4432,0;1.5247,-10.62,0;-.4987,-1.8811,0;-3.8811,-1.2283,0;-5.1657,-2.9859,0;2.8141,-6.3166,0;3.4865,-5.5765,0;.0008,-2.7473,0;-4.8598,-3.9379,0;-6.4257,-1.7193,0;;.868,1.5138,0;-5.4716,-2.0338,0;1.5621,-9.6207,0;1.6373,-7.6119,0;-.866,-4.2469,0;5.6272,-.3097,0;-1.7312,-2.7464,0;-2.8811,-1.2318,0;4.1589,-4.8363,0;.8671,-2.2478,0;-5.8119,-4.2438,0;-3.9078,-3.632,0;-4.5539,-4.89,0;2.6938,1.3169,0;5.5101,-3.3513,0;-1.1154,1.8022,0;-2.6147,1.8107,0;6.9827,1.298,0;2.0775,-2.6163,0;-.3673,.5027,0;-3.3725,.5109,0;2.5356,-4.044,0;5.4707,1.7876,0;-5.3099,.0631,0;-6.8206,-.423,0;6.9821,-.289,0;-.4337,1.2545,0;2.5999,-9.6321,0;2.9429,-9.088,0;.225,-8.9863,0;.5263,-9.5545,0;2.9737,-8.2576,0;2.6754,-7.6891,0;.5964,-7.6113,0;.2564,-8.1559,0;4.5134,-1.1092,0;5.2575,-1.7773,0;5.2195,-1.0712,0;2.0243,-10.6387,0;1.025,-10.6013,0;1.506,-11.1197,0;-.0656,-1.6313,0;-.9319,-2.1308,0;-3.8794,-.7283,0;-3.8828,-1.7283,0;-4.6897,-2.8329,0;-5.6418,-3.1388,0;2.444,-5.9804,0;3.1841,-6.6528,0;3.8566,-5.9127,0;3.1164,-5.2403,0;.2506,-3.1805,0;1.3297,-7.2177,0;
Duplicates	CHEMBL5196373_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196373_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196373_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196373_p7.sdf