CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189573 (2531665)

Formula C₃₅H₂₉ClF₇N₉O₄S

MW 840.18

InChIKey RQPMMHQCEYXSHM-SGRHGFBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 57

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.45

logP 8.0302

PSA 170.09

MR 191.68

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.93944

PM7_Total_Energy_ev -11246.48518

PM7_Electronic_Energy_ev -127710.10308

PM7_Dipole_Debye 4.91528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 617.32

PM7_COSMO_Volue_cubic_ang 878.28

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 3.194591894060995

OPENEYE_Name ~{N}-[(1~{S})-1-[6-[4-chloro-3-(methanesulfonamido)-1-methyl-indazol-7-yl]-2-(methoxymethyl)-1~{H}-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide

SMILES c1cc(c2c(c1c3cc4c(nc3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)C8CC8C7(F)F)nc([nH]4)COC)n(nc2NS(=O)(=O)C)C)Cl

Canonical_SMILES COCc1[nH]c2c(n1)nc(c(c2)c1ccc(c2c1n(C)nc2NS(=O)(=O)C)Cl)[C@H](Cc1cc(F)cc(c1)F)NC(=O)Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F

InChI 1/C35H29ClF7N9O4S/c1-51-29-17(4-5-21(36)27(29)33(49-51)50-57(3,54)55)18-11-23-32(46-24(44-23)13-56-2)47-28(18)22(8-14-6-15(37)9-16(38)7-14)45-25(53)12-52-31-26(30(48-52)35(41,42)43)19-10-20(19)34(31,39)40/h4-7,9,11,19-20,22H,8,10,12-13H2,1-3H3,(H,45,53)(H,49,50)(H,44,46,47)/f/h44-45,50H

InChI_3D 1S/C35H29ClF7N9O4S/c1-51-29-17(4-5-21(36)27(29)33(49-51)50-57(3,54)55)18-11-23-32(46-24(44-23)13-56-2)47-28(18)22(8-14-6-15(37)9-16(38)7-14)45-25(53)12-52-31-26(30(48-52)35(41,42)43)19-10-20(19)34(31,39)40/h4-7,9,11,19-20,22H,8,10,12-13H2,1-3H3,(H,45,53)(H,49,50)(H,44,46,47)/t19-,20+,22-/m0/s1

AuxInfo 1/1/N:28,29,30,1,2,4,5,31,6,24,3,33,32,11,14,15,8,9,25,26,16,34,12,22,23,10,7,18,13,19,17,20,21,27,35,57,49,50,51,52,53,54,55,40,44,38,36,37,39,43,41,42,45,46,47,48,56/E:(6,7)(15,16)(37,38)(39,40)(41,42,43)(54,55)/F:m/E:m/CRV:57.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d3s8;;d4s5;s3;s7d8;s4d6;d5s6;s2d7;d10;s9;s10;d12;s7;;;;s10s24;s24s25;s17s26;;;;s11;s22;s23;s18s31;s19;d18s20;d19;s20d22;d21;s12s22;s13s28s39;s17s33s37;s21;s23s34;d23;;;s29s32;s14;s15;s27;s27;s35;s35;s35;s30s43d46d47;s16;s1;s2;s3;s4;s5;s6;s24;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s40;s43;s44;/rC:0,1.0058,0;;1.7404,3.764,0;-3.5214,4.6173,0;-2.0213,5.4893,0;-3.5264,6.3524,0;1.736,-.0013,0;.868,1.5137,0;.868,3.2637,0;-5.6952,.0441,0;-2.5213,4.6173,0;1.7316,4.7696,0;1.736,1.0058,0;-4.0265,5.4804,0;-2.5213,6.3613,0;.868,-.4979,0;-5.0272,.7882,0;-.0045,3.7641,0;-5.1939,-.8212,0;.858,5.2706,0;2.6938,-.3126,0;2.0658,6.3646,0;-2.3825,1.3855,0;-7.4193,1.036,0;-6.6094,.4494,0;-6.5063,1.4441,0;-5.5285,1.6535,0;3.0029,2.2678,0;3.5583,8.9669,0;4.959,-1.6796,0;-2.02,3.752,0;2.5633,7.232,0;-3.2478,.8842,0;-1.5187,2.8868,0;-5.5993,-1.7354,0;-.0046,4.7647,0;-4.2161,-.6118,0;1.0644,6.2564,0;3.2858,.5022,0;2.4779,5.4458,0;2.6938,1.3168,0;-4.113,.3829,0;3.0028,-1.2637,0;-2.384,2.3855,0;-1.5157,.8868,0;3.7729,-2.4498,0;4.1889,-.4935,0;3.0608,8.0995,0;-5.0264,5.476,0;-2.0239,7.2288,0;-5.8389,2.6041,0;-4.6156,2.0616,0;-4.6851,-2.1407,0;-6.5134,-1.33,0;-6.0046,-2.6495,0;3.9809,-1.4716,0;.8674,-1.4979,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1741,3.5153,0;-3.7701,4.1835,0;-1.5213,5.4893,0;-3.779,6.7839,0;-7.7784,.6881,0;-7.6995,1.4501,0;-6.8587,.016,0;-6.6616,1.9194,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.1246,9.2157,0;3.9921,8.7182,0;3.8071,9.4007,0;5.063,-1.1905,0;4.8551,-2.1687,0;5.4481,-1.7836,0;-2.4527,3.5014,0;-1.5874,4.0027,0;2.1296,7.4808,0;2.997,6.9833,0;-2.9971,.4515,0;-3.4984,1.3168,0;-1.2681,2.4541,0;2.9673,5.3433,0;2.6682,-1.6352,0;-2.8174,2.6348,0;

Duplicates CHEMBL5189573

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189573.sdf

Formula	C₃₅H₂₉ClF₇N₉O₄S
MW	840.18
InChIKey	RQPMMHQCEYXSHM-SGRHGFBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	57
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.45
logP	8.0302
PSA	170.09
MR	191.68
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.93944
PM7_Total_Energy_ev	-11246.48518
PM7_Electronic_Energy_ev	-127710.10308
PM7_Dipole_Debye	4.91528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	617.32
PM7_COSMO_Volue_cubic_ang	878.28
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	3.194591894060995
OPENEYE_Name	~{N}-[(1~{S})-1-[6-[4-chloro-3-(methanesulfonamido)-1-methyl-indazol-7-yl]-2-(methoxymethyl)-1~{H}-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide
SMILES	c1cc(c2c(c1c3cc4c(nc3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)C8CC8C7(F)F)nc([nH]4)COC)n(nc2NS(=O)(=O)C)C)Cl
Canonical_SMILES	COCc1[nH]c2c(n1)nc(c(c2)c1ccc(c2c1n(C)nc2NS(=O)(=O)C)Cl)[C@H](Cc1cc(F)cc(c1)F)NC(=O)Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F
InChI	1/C35H29ClF7N9O4S/c1-51-29-17(4-5-21(36)27(29)33(49-51)50-57(3,54)55)18-11-23-32(46-24(44-23)13-56-2)47-28(18)22(8-14-6-15(37)9-16(38)7-14)45-25(53)12-52-31-26(30(48-52)35(41,42)43)19-10-20(19)34(31,39)40/h4-7,9,11,19-20,22H,8,10,12-13H2,1-3H3,(H,45,53)(H,49,50)(H,44,46,47)/f/h44-45,50H
InChI_3D	1S/C35H29ClF7N9O4S/c1-51-29-17(4-5-21(36)27(29)33(49-51)50-57(3,54)55)18-11-23-32(46-24(44-23)13-56-2)47-28(18)22(8-14-6-15(37)9-16(38)7-14)45-25(53)12-52-31-26(30(48-52)35(41,42)43)19-10-20(19)34(31,39)40/h4-7,9,11,19-20,22H,8,10,12-13H2,1-3H3,(H,45,53)(H,49,50)(H,44,46,47)/t19-,20+,22-/m0/s1
AuxInfo	1/1/N:28,29,30,1,2,4,5,31,6,24,3,33,32,11,14,15,8,9,25,26,16,34,12,22,23,10,7,18,13,19,17,20,21,27,35,57,49,50,51,52,53,54,55,40,44,38,36,37,39,43,41,42,45,46,47,48,56/E:(6,7)(15,16)(37,38)(39,40)(41,42,43)(54,55)/F:m/E:m/CRV:57.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d3s8;;d4s5;s3;s7d8;s4d6;d5s6;s2d7;d10;s9;s10;d12;s7;;;;s10s24;s24s25;s17s26;;;;s11;s22;s23;s18s31;s19;d18s20;d19;s20d22;d21;s12s22;s13s28s39;s17s33s37;s21;s23s34;d23;;;s29s32;s14;s15;s27;s27;s35;s35;s35;s30s43d46d47;s16;s1;s2;s3;s4;s5;s6;s24;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s40;s43;s44;/rC:0,1.0058,0;;1.7404,3.764,0;-3.5214,4.6173,0;-2.0213,5.4893,0;-3.5264,6.3524,0;1.736,-.0013,0;.868,1.5137,0;.868,3.2637,0;-5.6952,.0441,0;-2.5213,4.6173,0;1.7316,4.7696,0;1.736,1.0058,0;-4.0265,5.4804,0;-2.5213,6.3613,0;.868,-.4979,0;-5.0272,.7882,0;-.0045,3.7641,0;-5.1939,-.8212,0;.858,5.2706,0;2.6938,-.3126,0;2.0658,6.3646,0;-2.3825,1.3855,0;-7.4193,1.036,0;-6.6094,.4494,0;-6.5063,1.4441,0;-5.5285,1.6535,0;3.0029,2.2678,0;3.5583,8.9669,0;4.959,-1.6796,0;-2.02,3.752,0;2.5633,7.232,0;-3.2478,.8842,0;-1.5187,2.8868,0;-5.5993,-1.7354,0;-.0046,4.7647,0;-4.2161,-.6118,0;1.0644,6.2564,0;3.2858,.5022,0;2.4779,5.4458,0;2.6938,1.3168,0;-4.113,.3829,0;3.0028,-1.2637,0;-2.384,2.3855,0;-1.5157,.8868,0;3.7729,-2.4498,0;4.1889,-.4935,0;3.0608,8.0995,0;-5.0264,5.476,0;-2.0239,7.2288,0;-5.8389,2.6041,0;-4.6156,2.0616,0;-4.6851,-2.1407,0;-6.5134,-1.33,0;-6.0046,-2.6495,0;3.9809,-1.4716,0;.8674,-1.4979,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1741,3.5153,0;-3.7701,4.1835,0;-1.5213,5.4893,0;-3.779,6.7839,0;-7.7784,.6881,0;-7.6995,1.4501,0;-6.8587,.016,0;-6.6616,1.9194,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.1246,9.2157,0;3.9921,8.7182,0;3.8071,9.4007,0;5.063,-1.1905,0;4.8551,-2.1687,0;5.4481,-1.7836,0;-2.4527,3.5014,0;-1.5874,4.0027,0;2.1296,7.4808,0;2.997,6.9833,0;-2.9971,.4515,0;-3.4984,1.3168,0;-1.2681,2.4541,0;2.9673,5.3433,0;2.6682,-1.6352,0;-2.8174,2.6348,0;
Duplicates	CHEMBL5189573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189573.sdf