CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194816_p7 (2537455)

Formula C₂₆H₃₁Cl₂N₆OS

MW 546.54

InChIKey CHUDIJJINHPGKN-IANNIJGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.47

logP 6.8936

PSA 116.82

MR 157.601

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.53624

PM7_Total_Energy_ev -5728.45083

PM7_Electronic_Energy_ev -52970.95554

PM7_Dipole_Debye 49.5782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 518.33

PM7_COSMO_Volue_cubic_ang 629.67

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 5.56

PM7_Global_Hardness_ev 2.78

PM7_Global_Softness_ev 0.3597122302158273

PM7_Chemical_Potential_ev -6.704

PM7_Electronigativity_ev 6.704

PM7_Back_Donation_Energy_ev -0.695

PM7_Electrophilicity_ev 8.083384172661871

OPENEYE_Name [4-amino-2-[[2-methyl-6-(9-methyl-3-aza-9-azoniaspiro[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)CC[NH+](CC5)C)N)Cl

Canonical_SMILES C[NH+]1CCC2(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)/p+1/fC26H31Cl2N6OS/h31,33H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-1.9875,4.6814,0;-2.5013,.8686,0;-2.7992,5.2655,0;-2.0909,3.6815,0;-1.5012,.8699,0;-3.8167,3.86,0;-3.0051,.0048,0;-3.7133,4.8599,0;-3.0061,3.2657,0;-4.8366,2.4601,0;-2.5039,-.8666,0;-1,-.0014,0;-5.7048,1.9638,0;-4.5025,.8753,0;-4.7308,3.4544,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;2.0231,.0024,0;-3.0078,-1.7303,0;5.3655,-1.1376,0;-1.4988,-.8741,0;-5.4983,.9839,0;;4.0306,-.006,0;-6.6171,2.3733,0;-4.0051,.0078,0;-5.539,4.0433,0;-4.0921,1.7921,0;-4.5224,5.4475,0;-3.1089,2.271,0;-1.5314,4.8862,0;-2.7506,1.302,0;-2.7478,5.7628,0;-1.6851,3.3895,0;-1.2512,1.3029,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;-2.5759,-1.9823,0;-3.2597,-2.1622,0;-3.4397,-1.4784,0;5.6888,-.7562,0;5.0422,-1.519,0;5.7469,-1.4609,0;-7.0225,2.0806,0;-6.6679,2.8707,0;-4.2564,-.4245,0;4.4149,.3138,0;

Duplicates CHEMBL5194816_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p7.sdf

Formula	C₂₆H₃₁Cl₂N₆OS
MW	546.54
InChIKey	CHUDIJJINHPGKN-IANNIJGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.47
logP	6.8936
PSA	116.82
MR	157.601
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.53624
PM7_Total_Energy_ev	-5728.45083
PM7_Electronic_Energy_ev	-52970.95554
PM7_Dipole_Debye	49.5782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	518.33
PM7_COSMO_Volue_cubic_ang	629.67
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	5.56
PM7_Global_Hardness_ev	2.78
PM7_Global_Softness_ev	0.3597122302158273
PM7_Chemical_Potential_ev	-6.704
PM7_Electronigativity_ev	6.704
PM7_Back_Donation_Energy_ev	-0.695
PM7_Electrophilicity_ev	8.083384172661871
OPENEYE_Name	[4-amino-2-[[2-methyl-6-(9-methyl-3-aza-9-azoniaspiro[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)CC[NH+](CC5)C)N)Cl
Canonical_SMILES	C[NH+]1CCC2(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)/p+1/fC26H31Cl2N6OS/h31,33H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-1.9875,4.6814,0;-2.5013,.8686,0;-2.7992,5.2655,0;-2.0909,3.6815,0;-1.5012,.8699,0;-3.8167,3.86,0;-3.0051,.0048,0;-3.7133,4.8599,0;-3.0061,3.2657,0;-4.8366,2.4601,0;-2.5039,-.8666,0;-1,-.0014,0;-5.7048,1.9638,0;-4.5025,.8753,0;-4.7308,3.4544,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;2.0231,.0024,0;-3.0078,-1.7303,0;5.3655,-1.1376,0;-1.4988,-.8741,0;-5.4983,.9839,0;;4.0306,-.006,0;-6.6171,2.3733,0;-4.0051,.0078,0;-5.539,4.0433,0;-4.0921,1.7921,0;-4.5224,5.4475,0;-3.1089,2.271,0;-1.5314,4.8862,0;-2.7506,1.302,0;-2.7478,5.7628,0;-1.6851,3.3895,0;-1.2512,1.3029,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;-2.5759,-1.9823,0;-3.2597,-2.1622,0;-3.4397,-1.4784,0;5.6888,-.7562,0;5.0422,-1.519,0;5.7469,-1.4609,0;-7.0225,2.0806,0;-6.6679,2.8707,0;-4.2564,-.4245,0;4.4149,.3138,0;
Duplicates	CHEMBL5194816_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194816_p7.sdf