CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194816_p0 (2537454)

Formula C₂₆H₃₀Cl₂N₆OS

MW 545.53

InChIKey CHUDIJJINHPGKN-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.47

logP 6.6794

PSA 115.62

MR 156.639

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.40903

PM7_Total_Energy_ev -5721.29468

PM7_Electronic_Energy_ev -52494.515

PM7_Dipole_Debye 5.58202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.873

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 516.3

PM7_COSMO_Volue_cubic_ang 624.9

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 7.873

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 2.5170594182825483

OPENEYE_Name [4-amino-2-[[2-methyl-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone

SMILES c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CCC5(CC4)CCN(CC5)C)N)Cl

Canonical_SMILES CN1CCC2(CC1)CCN(CC2)c1ccc(c(n1)C)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N

InChI 1/C26H30Cl2N6OS/c1-16-19(6-7-20(30-16)34-14-10-26(11-15-34)8-12-33(2)13-9-26)31-25-32-24(29)23(36-25)22(35)21-17(27)4-3-5-18(21)28/h3-7H,8-15,29H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H30Cl2N6OS/c1-16-19(6-7-20(30-16)34-14-10-26(11-15-34)8-12-33(2)13-9-26)31-25-32-24(29)23(36-25)22(35)21-17(27)4-3-5-18(21)28/h3-7H,8-15,29H2,1-2H3,(H,31,32)

AuxInfo 1/1/N:25,26,1,3,4,2,5,18,19,16,17,22,23,20,21,11,8,9,7,12,6,15,10,13,14,24,35,36,31,27,32,28,30,29,33,34/E:(4,5)(8,9)(10,11)(12,13)(14,15)(17,18)(27,28)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;;;;s16;s17;s18;s19;s16s17s18s19;s11;;s11d12;s13d14;s12s20s21;s22s23s26;s13;s7s14;d15;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s31;s31;s32;/rC:9.0539,-.6816,0;2.4961,-.8835,0;9.1419,-1.6778,0;8.1412,-.2603,0;1.496,-.8789,0;7.414,-1.8355,0;3.0051,-.0227,0;8.3266,-2.2569,0;7.3167,-.8351,0;5.6896,-1.9982,0;2.509,.8516,0;1,-.0046,0;4.8198,-2.4916,0;4.4972,-.9021,0;6.5988,-2.4146,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;3.0181,1.7124,0;-5.0306,.0046,0;1.504,.8651,0;4.0825,-1.8139,0;;-4.0306,.006,0;4.7063,-3.4851,0;4.005,-.0316,0;6.6927,-3.4102,0;5.4951,-1.017,0;8.4191,-3.2526,0;6.4088,-.416,0;9.4628,-.3939,0;2.7428,-1.3183,0;9.5959,-1.8874,0;8.0972,.2378,0;1.2434,-1.3103,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;2.5877,1.9669,0;3.4484,1.4578,0;3.2726,2.1427,0;-5.0299,-.4954,0;-5.0313,.5046,0;-5.5306,.0039,0;4.2477,-3.6844,0;5.1082,-3.7826,0;4.2589,.3991,0;

Duplicates CHEMBL5194816_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p0.sdf

Formula	C₂₆H₃₀Cl₂N₆OS
MW	545.53
InChIKey	CHUDIJJINHPGKN-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.47
logP	6.6794
PSA	115.62
MR	156.639
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.40903
PM7_Total_Energy_ev	-5721.29468
PM7_Electronic_Energy_ev	-52494.515
PM7_Dipole_Debye	5.58202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.873
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	516.3
PM7_COSMO_Volue_cubic_ang	624.9
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	7.873
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	2.5170594182825483
OPENEYE_Name	[4-amino-2-[[2-methyl-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CCC5(CC4)CCN(CC5)C)N)Cl
Canonical_SMILES	CN1CCC2(CC1)CCN(CC2)c1ccc(c(n1)C)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N
InChI	1/C26H30Cl2N6OS/c1-16-19(6-7-20(30-16)34-14-10-26(11-15-34)8-12-33(2)13-9-26)31-25-32-24(29)23(36-25)22(35)21-17(27)4-3-5-18(21)28/h3-7H,8-15,29H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H30Cl2N6OS/c1-16-19(6-7-20(30-16)34-14-10-26(11-15-34)8-12-33(2)13-9-26)31-25-32-24(29)23(36-25)22(35)21-17(27)4-3-5-18(21)28/h3-7H,8-15,29H2,1-2H3,(H,31,32)
AuxInfo	1/1/N:25,26,1,3,4,2,5,18,19,16,17,22,23,20,21,11,8,9,7,12,6,15,10,13,14,24,35,36,31,27,32,28,30,29,33,34/E:(4,5)(8,9)(10,11)(12,13)(14,15)(17,18)(27,28)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;;;;s16;s17;s18;s19;s16s17s18s19;s11;;s11d12;s13d14;s12s20s21;s22s23s26;s13;s7s14;d15;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s31;s31;s32;/rC:9.0539,-.6816,0;2.4961,-.8835,0;9.1419,-1.6778,0;8.1412,-.2603,0;1.496,-.8789,0;7.414,-1.8355,0;3.0051,-.0227,0;8.3266,-2.2569,0;7.3167,-.8351,0;5.6896,-1.9982,0;2.509,.8516,0;1,-.0046,0;4.8198,-2.4916,0;4.4972,-.9021,0;6.5988,-2.4146,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;3.0181,1.7124,0;-5.0306,.0046,0;1.504,.8651,0;4.0825,-1.8139,0;;-4.0306,.006,0;4.7063,-3.4851,0;4.005,-.0316,0;6.6927,-3.4102,0;5.4951,-1.017,0;8.4191,-3.2526,0;6.4088,-.416,0;9.4628,-.3939,0;2.7428,-1.3183,0;9.5959,-1.8874,0;8.0972,.2378,0;1.2434,-1.3103,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;2.5877,1.9669,0;3.4484,1.4578,0;3.2726,2.1427,0;-5.0299,-.4954,0;-5.0313,.5046,0;-5.5306,.0039,0;4.2477,-3.6844,0;5.1082,-3.7826,0;4.2589,.3991,0;
Duplicates	CHEMBL5194816_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p0.sdf