CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195769_s0 (2538498)

Formula C₄₃H₅₆N₆O₆S₂

MW 817.07

InChIKey QFLAUKQPFRWZLW-NZXRQGFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 118

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.9

logP 7.5595

PSA 202.7

MR 233.465

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.38057

PM7_Total_Energy_ev -9280.81546

PM7_Electronic_Energy_ev -123996.28078

PM7_Dipole_Debye 3.91977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 674.38

PM7_COSMO_Volue_cubic_ang 1025.24

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 2.685710285132383

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[5-[4-[2-[(2~{R},4~{S},5~{R})-2,5-dimethylmorpholin-4-yl]thiazol-4-yl]phenoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(cc4)c5csc(n5)N6CC(OCC6C)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(cc1)c1csc(n1)N1C[C@@H](C)OC[C@H]1C

InChI 1/C43H56N6O6S2/c1-26-23-55-27(2)21-48(26)42-46-35(24-56-42)31-15-17-34(18-16-31)54-19-9-8-10-37(51)47-39(43(5,6)7)41(53)49-22-33(50)20-36(49)40(52)45-28(3)30-11-13-32(14-12-30)38-29(4)44-25-57-38/h11-18,24-28,33,36,39,50H,8-10,19-23H2,1-7H3,(H,45,52)(H,47,51)/f/h45,47H

InChI_3D 1S/C43H56N6O6S2/c1-26-23-55-27(2)21-48(26)42-46-35(24-56-42)31-15-17-34(18-16-31)54-19-9-8-10-37(51)47-39(43(5,6)7)41(53)49-22-33(50)20-36(49)40(52)45-28(3)30-11-13-32(14-12-30)38-29(4)44-25-57-38/h11-18,24-28,33,36,39,50H,8-10,19-23H2,1-7H3,(H,45,52)(H,47,51)/t26-,27-,28+,33-,36+,39-/m1/s1

AuxInfo 1/1/N:31,32,33,30,34,35,36,38,39,37,5,6,1,2,3,4,7,8,40,22,24,23,25,9,10,28,29,41,17,13,11,12,27,14,15,26,21,16,42,19,20,18,43,44,48,45,49,46,47,54,52,50,51,55,53,56,57/E:(5,6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s19s22;s22s23;s25;s24;s17;s28;s29;;;;;s21;s37;s38;s39;s13s33;s20;s34s35s36s42;d10s17;s15d18;s18s24s28;s20s23s26;s19s41;s21s42;d19;d20;d21;s25s29;s27;s14s40;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s48;s49;s54;/rC:-12.7892,-1.437,0;-12.4249,.2593,0;-1.2161,-4.4914,0;.1875,-5.5112,0;-11.8064,-1.6481,0;-11.4421,.0482,0;-1.807,-5.3046,0;-.4033,-6.3245,0;1.3659,-3.7885,0;-15.4724,.5378,0;-.2219,-4.5988,0;-13.0935,-.4844,0;-11.1279,-.9066,0;-1.4036,-6.2253,0;.3659,-3.7898,0;-14.0712,-.2744,0;-14.8137,-.9442,0;.8675,-2.2475,0;-8.8852,-2.9225,0;-8.4417,-6.2216,0;-6.964,-6.5117,0;-10.2024,-4.3205,0;-10.2068,-5.9424,0;;1.735,1.0052,0;-9.2527,-4.6335,0;-10.7923,-5.1298,0;1.735,0,0;0,1.0052,0;-14.7096,-1.9388,0;2.3304,-1.6456,0;-.3457,1.9435,0;-8.4392,-1.4841,0;-8.7553,-9.2052,0;-9.6453,-8.1061,0;-7.6563,-8.3152,0;-5.9694,-6.6162,0;-4.9749,-6.7207,0;-3.9804,-6.8252,0;-2.9859,-6.9298,0;-9.4169,-1.2741,0;-8.5463,-7.2161,0;-8.6508,-8.2107,0;-15.6801,-.442,0;.0577,-2.837,0;.8675,-.4975,0;-9.2507,-5.6338,0;-9.6269,-2.2518,0;-7.5517,-7.3207,0;-7.9335,-2.6155,0;-7.5282,-5.8149,0;-7.3707,-5.5981,0;.8675,1.5129,0;-12.0964,-6.2967,0;-1.9913,-7.0343,0;1.6796,-2.8387,0;-14.4733,.6415,0;-13.1251,-1.8074,0;-12.5791,.7349,0;-1.4188,-4.0344,0;.6849,-5.5628,0;-11.6543,-2.1244,0;-11.1078,.42,0;-2.3041,-5.2509,0;-.1986,-6.7806,0;1.6591,-4.1935,0;-15.8068,.9095,0;-10.6348,-4.0695,0;-9.9975,-3.8644,0;-10.0046,-6.3997,0;-10.6406,-6.191,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;-8.7554,-4.6858,0;-11.1631,-4.7944,0;2.2275,.0863,0;-.4922,.9174,0;-15.2069,-1.9909,0;-14.2123,-1.8867,0;-14.6575,-2.4361,0;1.8602,-1.8157,0;2.8005,-1.4755,0;2.5005,-2.1158,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;-8.5442,-1.9729,0;-8.3342,-.9952,0;-7.9503,-1.5891,0;-8.2581,-9.2575,0;-9.2526,-9.1529,0;-8.8076,-9.7025,0;-9.6976,-8.6034,0;-9.593,-7.6089,0;-10.1426,-8.0539,0;-7.604,-7.8179,0;-7.7085,-8.8125,0;-7.159,-8.3675,0;-5.9172,-6.1189,0;-6.0217,-7.1135,0;-4.9226,-6.2235,0;-5.0272,-7.218,0;-4.0326,-7.3225,0;-3.9281,-6.328,0;-3.0381,-7.427,0;-2.9336,-6.4325,0;-9.3119,-.7852,0;-9.0435,-7.1639,0;-10.1028,-2.4053,0;-7.3484,-7.7775,0;-12.5715,-6.1407,0;

Duplicates CHEMBL5195769_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195769_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195769_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195769_s0.sdf

Formula	C₄₃H₅₆N₆O₆S₂
MW	817.07
InChIKey	QFLAUKQPFRWZLW-NZXRQGFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	118
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.9
logP	7.5595
PSA	202.7
MR	233.465
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.38057
PM7_Total_Energy_ev	-9280.81546
PM7_Electronic_Energy_ev	-123996.28078
PM7_Dipole_Debye	3.91977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	674.38
PM7_COSMO_Volue_cubic_ang	1025.24
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	2.685710285132383
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[5-[4-[2-[(2~{R},4~{S},5~{R})-2,5-dimethylmorpholin-4-yl]thiazol-4-yl]phenoxy]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(cc4)c5csc(n5)N6CC(OCC6C)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(cc1)c1csc(n1)N1C[C@@H](C)OC[C@H]1C
InChI	1/C43H56N6O6S2/c1-26-23-55-27(2)21-48(26)42-46-35(24-56-42)31-15-17-34(18-16-31)54-19-9-8-10-37(51)47-39(43(5,6)7)41(53)49-22-33(50)20-36(49)40(52)45-28(3)30-11-13-32(14-12-30)38-29(4)44-25-57-38/h11-18,24-28,33,36,39,50H,8-10,19-23H2,1-7H3,(H,45,52)(H,47,51)/f/h45,47H
InChI_3D	1S/C43H56N6O6S2/c1-26-23-55-27(2)21-48(26)42-46-35(24-56-42)31-15-17-34(18-16-31)54-19-9-8-10-37(51)47-39(43(5,6)7)41(53)49-22-33(50)20-36(49)40(52)45-28(3)30-11-13-32(14-12-30)38-29(4)44-25-57-38/h11-18,24-28,33,36,39,50H,8-10,19-23H2,1-7H3,(H,45,52)(H,47,51)/t26-,27-,28+,33-,36+,39-/m1/s1
AuxInfo	1/1/N:31,32,33,30,34,35,36,38,39,37,5,6,1,2,3,4,7,8,40,22,24,23,25,9,10,28,29,41,17,13,11,12,27,14,15,26,21,16,42,19,20,18,43,44,48,45,49,46,47,54,52,50,51,55,53,56,57/E:(5,6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;;;s19s22;s22s23;s25;s24;s17;s28;s29;;;;;s21;s37;s38;s39;s13s33;s20;s34s35s36s42;d10s17;s15d18;s18s24s28;s20s23s26;s19s41;s21s42;d19;d20;d21;s25s29;s27;s14s40;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s48;s49;s54;/rC:-12.7892,-1.437,0;-12.4249,.2593,0;-1.2161,-4.4914,0;.1875,-5.5112,0;-11.8064,-1.6481,0;-11.4421,.0482,0;-1.807,-5.3046,0;-.4033,-6.3245,0;1.3659,-3.7885,0;-15.4724,.5378,0;-.2219,-4.5988,0;-13.0935,-.4844,0;-11.1279,-.9066,0;-1.4036,-6.2253,0;.3659,-3.7898,0;-14.0712,-.2744,0;-14.8137,-.9442,0;.8675,-2.2475,0;-8.8852,-2.9225,0;-8.4417,-6.2216,0;-6.964,-6.5117,0;-10.2024,-4.3205,0;-10.2068,-5.9424,0;;1.735,1.0052,0;-9.2527,-4.6335,0;-10.7923,-5.1298,0;1.735,0,0;0,1.0052,0;-14.7096,-1.9388,0;2.3304,-1.6456,0;-.3457,1.9435,0;-8.4392,-1.4841,0;-8.7553,-9.2052,0;-9.6453,-8.1061,0;-7.6563,-8.3152,0;-5.9694,-6.6162,0;-4.9749,-6.7207,0;-3.9804,-6.8252,0;-2.9859,-6.9298,0;-9.4169,-1.2741,0;-8.5463,-7.2161,0;-8.6508,-8.2107,0;-15.6801,-.442,0;.0577,-2.837,0;.8675,-.4975,0;-9.2507,-5.6338,0;-9.6269,-2.2518,0;-7.5517,-7.3207,0;-7.9335,-2.6155,0;-7.5282,-5.8149,0;-7.3707,-5.5981,0;.8675,1.5129,0;-12.0964,-6.2967,0;-1.9913,-7.0343,0;1.6796,-2.8387,0;-14.4733,.6415,0;-13.1251,-1.8074,0;-12.5791,.7349,0;-1.4188,-4.0344,0;.6849,-5.5628,0;-11.6543,-2.1244,0;-11.1078,.42,0;-2.3041,-5.2509,0;-.1986,-6.7806,0;1.6591,-4.1935,0;-15.8068,.9095,0;-10.6348,-4.0695,0;-9.9975,-3.8644,0;-10.0046,-6.3997,0;-10.6406,-6.191,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;-8.7554,-4.6858,0;-11.1631,-4.7944,0;2.2275,.0863,0;-.4922,.9174,0;-15.2069,-1.9909,0;-14.2123,-1.8867,0;-14.6575,-2.4361,0;1.8602,-1.8157,0;2.8005,-1.4755,0;2.5005,-2.1158,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;-8.5442,-1.9729,0;-8.3342,-.9952,0;-7.9503,-1.5891,0;-8.2581,-9.2575,0;-9.2526,-9.1529,0;-8.8076,-9.7025,0;-9.6976,-8.6034,0;-9.593,-7.6089,0;-10.1426,-8.0539,0;-7.604,-7.8179,0;-7.7085,-8.8125,0;-7.159,-8.3675,0;-5.9172,-6.1189,0;-6.0217,-7.1135,0;-4.9226,-6.2235,0;-5.0272,-7.218,0;-4.0326,-7.3225,0;-3.9281,-6.328,0;-3.0381,-7.427,0;-2.9336,-6.4325,0;-9.3119,-.7852,0;-9.0435,-7.1639,0;-10.1028,-2.4053,0;-7.3484,-7.7775,0;-12.5715,-6.1407,0;
Duplicates	CHEMBL5195769_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195769_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195769_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195769_s0.sdf