CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196253_t1 (2539020)

Formula C₄₃H₄₇ClF₂N₈O₇S

MW 893.41

InChIKey ZOIMVMJBUNPRPE-UGCYQGFWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 5.34

logP 7.0321

PSA 228.14

MR 234.525

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.80518

PM7_Total_Energy_ev -10847.43878

PM7_Electronic_Energy_ev -133362.06885

PM7_Dipole_Debye 7.17645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 723.38

PM7_COSMO_Volue_cubic_ang 1035.16

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 3.2057072780591844

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1~{H}-pyrazol-5-yl)anilino]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCNc4ccc(cc4c5ccn[nH]5)C(=O)Nc6ccc(cc6)OC(F)(F)Cl)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCNc1ccc(cc1c1[nH]ncc1)C(=O)Nc1ccc(cc1)OC(Cl)(F)F)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/f/h48,51-53H

InChI_3D 1S/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t30-,35+,38-/m1/s1

AuxInfo 1/1/N:33,34,35,36,4,5,1,2,3,7,8,9,10,6,11,13,39,40,12,29,37,30,38,14,24,18,15,17,19,32,21,16,20,22,31,28,23,41,25,26,27,42,43,62,59,60,49,50,44,46,48,51,45,47,56,55,52,53,54,58,57,61/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(45,46)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;;s11;;s1d2;s12;s3d12;s4d5;s7d8;s6d16;s9d10;d11s16;s15;d23;s17;;;;;;s26s29;s29s30;s24;;;;s18;s28;;s39;s27;s34s35s36s41;;d14s24;s22;d13s45;s27s30s31;s19s25;s20s39;s26s37;s28s41;d25;d26;d27;d28;s32;s21s43;s38s40;s43;s43;s14s23;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s45;s48;s49;s50;s51;s56;/rC:10.5589,-6.4241,0;12.2938,-6.435,0;2.7577,-2.4386,0;10.5652,-5.4189,0;12.3001,-5.4298,0;3.1704,-1.522,0;-1.0488,-4.5577,0;.5332,-5.27,0;-1.4615,-5.4743,0;.1205,-6.1865,0;;1.1756,-1.7263,0;-.3065,.9518,0;11.9071,-9.4707,0;11.4232,-6.9271,0;1.5883,-.8097,0;1.7624,-2.5361,0;11.4358,-4.9167,0;-.0536,-4.4602,0;2.5878,-.7029,0;-.8789,-6.2934,0;1.0015,0,0;11.4169,-7.927,0;10.6024,-8.5073,0;1.3519,-3.4479,0;10.5856,-2.4113,0;9.4789,.7282,0;7.973,.7109,0;11.5901,-.7741,0;11.2638,.8147,0;10.5966,-.6613,0;12.0026,.1385,0;9.6539,-8.1907,0;9.1777,3.713,0;10.2731,2.8185,0;8.2832,2.6177,0;11.4421,-3.9167,0;6.9781,.6105,0;3.9932,.3093,0;4.9882,.4097,0;9.3785,1.7231,0;9.2781,2.7181,0;-2.5923,-7.9895,0;10.9055,-9.4617,0;1.3133,.9518,0;.5008,1.5426,0;10.3908,.3177,0;.357,-3.5483,0;2.9983,.2089,0;11.4484,-2.9167,0;8.3836,1.6227,0;1.9363,-4.2594,0;9.7164,-2.9059,0;8.6675,.1438,0;8.5575,-.1006,0;13.0416,1.5467,0;-1.5973,-7.8891,0;5.9831,.5101,0;-2.6927,-6.9945,0;-2.4919,-8.9844,0;12.2242,-8.5176,0;-3.5872,-8.0899,0;10.1246,-6.672,0;12.7249,-6.6884,0;3.0493,-2.8447,0;10.133,-5.1675,0;12.7354,-5.1839,0;3.668,-1.4733,0;-1.3405,-4.1515,0;1.0306,-5.219,0;-1.9591,-5.523,0;.4139,-6.5914,0;-.2944,-.4041,0;.6782,-1.7772,0;-.7821,1.1061,0;12.1978,-9.8775,0;12.0646,-.9317,0;11.4825,-1.2624,0;10.9726,1.2211,0;11.6378,1.1464,0;10.0991,-.7115,0;12.434,-.1143,0;9.4956,-8.6649,0;9.8122,-7.7164,0;9.1796,-8.0324,0;8.6803,3.6628,0;9.6752,3.7632,0;9.1275,4.2105,0;10.2229,3.3159,0;10.3233,2.321,0;10.7705,2.8687,0;8.3334,2.1202,0;8.233,3.1152,0;7.7857,2.5675,0;10.9421,-3.9136,0;11.9421,-3.9199,0;7.0283,.113,0;6.9279,1.108,0;3.943,.8068,0;4.0434,-.1882,0;5.0384,-.0878,0;4.938,.9072,0;9.876,1.7733,0;1.789,1.1056,0;.0647,-3.1426,0;2.7061,.6147,0;11.883,-2.6695,0;8.0914,2.0285,0;13.5384,1.4908,0;

Duplicates CHEMBL5196253_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t1.sdf

Formula	C₄₃H₄₇ClF₂N₈O₇S
MW	893.41
InChIKey	ZOIMVMJBUNPRPE-UGCYQGFWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	5.34
logP	7.0321
PSA	228.14
MR	234.525
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.80518
PM7_Total_Energy_ev	-10847.43878
PM7_Electronic_Energy_ev	-133362.06885
PM7_Dipole_Debye	7.17645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	723.38
PM7_COSMO_Volue_cubic_ang	1035.16
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	3.2057072780591844
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1~{H}-pyrazol-5-yl)anilino]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCNc4ccc(cc4c5ccn[nH]5)C(=O)Nc6ccc(cc6)OC(F)(F)Cl)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCNc1ccc(cc1c1[nH]ncc1)C(=O)Nc1ccc(cc1)OC(Cl)(F)F)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/f/h48,51-53H
InChI_3D	1S/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t30-,35+,38-/m1/s1
AuxInfo	1/1/N:33,34,35,36,4,5,1,2,3,7,8,9,10,6,11,13,39,40,12,29,37,30,38,14,24,18,15,17,19,32,21,16,20,22,31,28,23,41,25,26,27,42,43,62,59,60,49,50,44,46,48,51,45,47,56,55,52,53,54,58,57,61/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(45,46)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;;s11;;s1d2;s12;s3d12;s4d5;s7d8;s6d16;s9d10;d11s16;s15;d23;s17;;;;;;s26s29;s29s30;s24;;;;s18;s28;;s39;s27;s34s35s36s41;;d14s24;s22;d13s45;s27s30s31;s19s25;s20s39;s26s37;s28s41;d25;d26;d27;d28;s32;s21s43;s38s40;s43;s43;s14s23;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s45;s48;s49;s50;s51;s56;/rC:10.5589,-6.4241,0;12.2938,-6.435,0;2.7577,-2.4386,0;10.5652,-5.4189,0;12.3001,-5.4298,0;3.1704,-1.522,0;-1.0488,-4.5577,0;.5332,-5.27,0;-1.4615,-5.4743,0;.1205,-6.1865,0;;1.1756,-1.7263,0;-.3065,.9518,0;11.9071,-9.4707,0;11.4232,-6.9271,0;1.5883,-.8097,0;1.7624,-2.5361,0;11.4358,-4.9167,0;-.0536,-4.4602,0;2.5878,-.7029,0;-.8789,-6.2934,0;1.0015,0,0;11.4169,-7.927,0;10.6024,-8.5073,0;1.3519,-3.4479,0;10.5856,-2.4113,0;9.4789,.7282,0;7.973,.7109,0;11.5901,-.7741,0;11.2638,.8147,0;10.5966,-.6613,0;12.0026,.1385,0;9.6539,-8.1907,0;9.1777,3.713,0;10.2731,2.8185,0;8.2832,2.6177,0;11.4421,-3.9167,0;6.9781,.6105,0;3.9932,.3093,0;4.9882,.4097,0;9.3785,1.7231,0;9.2781,2.7181,0;-2.5923,-7.9895,0;10.9055,-9.4617,0;1.3133,.9518,0;.5008,1.5426,0;10.3908,.3177,0;.357,-3.5483,0;2.9983,.2089,0;11.4484,-2.9167,0;8.3836,1.6227,0;1.9363,-4.2594,0;9.7164,-2.9059,0;8.6675,.1438,0;8.5575,-.1006,0;13.0416,1.5467,0;-1.5973,-7.8891,0;5.9831,.5101,0;-2.6927,-6.9945,0;-2.4919,-8.9844,0;12.2242,-8.5176,0;-3.5872,-8.0899,0;10.1246,-6.672,0;12.7249,-6.6884,0;3.0493,-2.8447,0;10.133,-5.1675,0;12.7354,-5.1839,0;3.668,-1.4733,0;-1.3405,-4.1515,0;1.0306,-5.219,0;-1.9591,-5.523,0;.4139,-6.5914,0;-.2944,-.4041,0;.6782,-1.7772,0;-.7821,1.1061,0;12.1978,-9.8775,0;12.0646,-.9317,0;11.4825,-1.2624,0;10.9726,1.2211,0;11.6378,1.1464,0;10.0991,-.7115,0;12.434,-.1143,0;9.4956,-8.6649,0;9.8122,-7.7164,0;9.1796,-8.0324,0;8.6803,3.6628,0;9.6752,3.7632,0;9.1275,4.2105,0;10.2229,3.3159,0;10.3233,2.321,0;10.7705,2.8687,0;8.3334,2.1202,0;8.233,3.1152,0;7.7857,2.5675,0;10.9421,-3.9136,0;11.9421,-3.9199,0;7.0283,.113,0;6.9279,1.108,0;3.943,.8068,0;4.0434,-.1882,0;5.0384,-.0878,0;4.938,.9072,0;9.876,1.7733,0;1.789,1.1056,0;.0647,-3.1426,0;2.7061,.6147,0;11.883,-2.6695,0;8.0914,2.0285,0;13.5384,1.4908,0;
Duplicates	CHEMBL5196253_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t1.sdf