CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191413 (2533732)

Formula C₃₄H₂₈ClF₆N₉O₃S

MW 792.17

InChIKey CHUSCFGRHFBLTQ-PIKGUJPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.56

logP 8.111

PSA 160.86

MR 185.854

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.66389

PM7_Total_Energy_ev -10349.30895

PM7_Electronic_Energy_ev -114725.56994

PM7_Dipole_Debye 14.71866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 599.42

PM7_COSMO_Volue_cubic_ang 833.7

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.3728645274453157

OPENEYE_Name ~{N}-[(1~{S})-1-[6-[4-chloro-3-(methanesulfonamido)-1-methyl-indazol-7-yl]-2-methyl-1~{H}-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-9-(difluoromethyl)-5,5-difluoro-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)C8CC8C7(F)F)nc([nH]4)C)n(nc2NS(=O)(=O)C)C)Cl

Canonical_SMILES O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)F)N[C@H](c1nc2nc([nH]c2cc1c1ccc(c2c1n(C)nc2NS(=O)(=O)C)Cl)C)Cc1cc(F)cc(c1)F

InChI 1/C34H28ClF6N9O3S/c1-13-42-23-11-18(17-4-5-21(35)26-29(17)49(2)47-33(26)48-54(3,52)53)27(45-32(23)43-13)22(8-14-6-15(36)9-16(37)7-14)44-24(51)12-50-30-25(28(46-50)31(38)39)19-10-20(19)34(30,40)41/h4-7,9,11,19-20,22,31H,8,10,12H2,1-3H3,(H,44,51)(H,47,48)(H,42,43,45)/f/h42,44,48H

InChI_3D 1S/C34H28ClF6N9O3S/c1-13-42-23-11-18(17-4-5-21(35)26-29(17)49(2)47-33(26)48-54(3,52)53)27(45-32(23)43-13)22(8-14-6-15(36)9-16(37)7-14)44-24(51)12-50-30-25(28(46-50)31(38)39)19-10-20(19)34(30,40)41/h4-7,9,11,19-20,22,31H,8,10,12H2,1-3H3,(H,44,51)(H,47,48)(H,42,43,45)/t19-,20+,22-/m0/s1

AuxInfo 1/1/N:28,29,30,1,2,4,5,31,6,24,3,32,22,11,14,15,8,9,25,26,16,33,12,23,10,7,18,19,13,17,34,20,21,27,54,47,48,51,52,49,50,39,37,43,35,36,38,42,40,41,44,45,46,53/E:(6,7)(15,16)(36,37)(38,39)(40,41)(52,53)/F:m/E:m/CRV:54.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d3s8;;d4s5;s3;s7d8;s4d6;d5s6;s2d7;d10;s9;s10;d12;s7;;;;s10s24;s24s25;s17s26;s22;;;s11;s23;s18s31;s19;d18s20;d19;s20d22;d21;s12s22;s13s29s38;s17s32s36;s21;s23s33;d23;;;s14;s15;s27;s27;s34;s34;s30s42d45d46;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;s34;s39;s42;s43;/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;2.5633,7.232,0;3.0029,2.2678,0;4.959,-1.6796,0;-2.02,3.752,0;-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;-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;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;2.997,6.9833,0;2.1296,7.4808,0;2.812,7.6658,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;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;-2.9971,.4515,0;-3.4984,1.3168,0;-1.2681,2.4541,0;-5.8019,-2.1924,0;2.9673,5.3433,0;2.6682,-1.6352,0;-2.8174,2.6348,0;

Duplicates CHEMBL5191413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191413.sdf

Formula	C₃₄H₂₈ClF₆N₉O₃S
MW	792.17
InChIKey	CHUSCFGRHFBLTQ-PIKGUJPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.56
logP	8.111
PSA	160.86
MR	185.854
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.66389
PM7_Total_Energy_ev	-10349.30895
PM7_Electronic_Energy_ev	-114725.56994
PM7_Dipole_Debye	14.71866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	599.42
PM7_COSMO_Volue_cubic_ang	833.7
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.3728645274453157
OPENEYE_Name	~{N}-[(1~{S})-1-[6-[4-chloro-3-(methanesulfonamido)-1-methyl-indazol-7-yl]-2-methyl-1~{H}-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-9-(difluoromethyl)-5,5-difluoro-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)C8CC8C7(F)F)nc([nH]4)C)n(nc2NS(=O)(=O)C)C)Cl
Canonical_SMILES	O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)F)N[C@H](c1nc2nc([nH]c2cc1c1ccc(c2c1n(C)nc2NS(=O)(=O)C)Cl)C)Cc1cc(F)cc(c1)F
InChI	1/C34H28ClF6N9O3S/c1-13-42-23-11-18(17-4-5-21(35)26-29(17)49(2)47-33(26)48-54(3,52)53)27(45-32(23)43-13)22(8-14-6-15(36)9-16(37)7-14)44-24(51)12-50-30-25(28(46-50)31(38)39)19-10-20(19)34(30,40)41/h4-7,9,11,19-20,22,31H,8,10,12H2,1-3H3,(H,44,51)(H,47,48)(H,42,43,45)/f/h42,44,48H
InChI_3D	1S/C34H28ClF6N9O3S/c1-13-42-23-11-18(17-4-5-21(35)26-29(17)49(2)47-33(26)48-54(3,52)53)27(45-32(23)43-13)22(8-14-6-15(36)9-16(37)7-14)44-24(51)12-50-30-25(28(46-50)31(38)39)19-10-20(19)34(30,40)41/h4-7,9,11,19-20,22,31H,8,10,12H2,1-3H3,(H,44,51)(H,47,48)(H,42,43,45)/t19-,20+,22-/m0/s1
AuxInfo	1/1/N:28,29,30,1,2,4,5,31,6,24,3,32,22,11,14,15,8,9,25,26,16,33,12,23,10,7,18,19,13,17,34,20,21,27,54,47,48,51,52,49,50,39,37,43,35,36,38,42,40,41,44,45,46,53/E:(6,7)(15,16)(36,37)(38,39)(40,41)(52,53)/F:m/E:m/CRV:54.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d3s8;;d4s5;s3;s7d8;s4d6;d5s6;s2d7;d10;s9;s10;d12;s7;;;;s10s24;s24s25;s17s26;s22;;;s11;s23;s18s31;s19;d18s20;d19;s20d22;d21;s12s22;s13s29s38;s17s32s36;s21;s23s33;d23;;;s14;s15;s27;s27;s34;s34;s30s42d45d46;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;s34;s39;s42;s43;/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;2.5633,7.232,0;3.0029,2.2678,0;4.959,-1.6796,0;-2.02,3.752,0;-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;-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;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;2.997,6.9833,0;2.1296,7.4808,0;2.812,7.6658,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;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;-2.9971,.4515,0;-3.4984,1.3168,0;-1.2681,2.4541,0;-5.8019,-2.1924,0;2.9673,5.3433,0;2.6682,-1.6352,0;-2.8174,2.6348,0;
Duplicates	CHEMBL5191413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191413.sdf