CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193866_m1_p7 (2536420)

Formula C₂₆H₂₈N₅OS

MW 458.6

InChIKey PIBYBSBGPXSWCC-UWEXKOENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.9547

PSA 88.41

MR 140.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.12218

PM7_Total_Energy_ev -4966.06191

PM7_Electronic_Energy_ev -45500.0917

PM7_Dipole_Debye 29.37573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 463.13

PM7_COSMO_Volue_cubic_ang 543.95

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 6.014

PM7_Global_Hardness_ev 3.007

PM7_Global_Softness_ev 0.3325573661456601

PM7_Chemical_Potential_ev -7.006

PM7_Electronigativity_ev 7.006

PM7_Back_Donation_Energy_ev -0.75175

PM7_Electrophilicity_ev 8.161628865979381

OPENEYE_Name 2-[5-methoxy-1-(2-piperidin-1-ium-1-ylethyl)indol-3-yl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazole

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CC[NH+]6CCCCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CC[NH+]1CCCCC1)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C26H27N5OS/c1-32-18-7-8-24-20(14-18)22(16-31(24)13-12-30-10-3-2-4-11-30)26-29-23(17-33-26)21-15-28-25-19(21)6-5-9-27-25/h5-9,14-17H,2-4,10-13H2,1H3,(H,27,28)/p+1/fC26H28N5OS/h28,30H/q+1

InChI_3D 1S/C26H27N5OS/c1-32-18-7-8-24-20(14-18)22(16-31(24)13-12-30-10-3-2-4-11-30)26-29-23(17-33-26)21-15-28-25-19(21)6-5-9-27-25/h5-9,14-17H,2-4,10-13H2,1H3,(H,27,28)/p+1

AuxInfo 1/1/N:24,19,20,21,1,2,4,3,6,22,23,26,25,5,7,8,9,15,10,11,12,13,16,14,17,18,27,29,28,31,30,32,33/E:(3,4)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;s19;s20;s21;;;s25;d6s17;s16d18;s7s17;s8s14s25;s22s23s26;s15s24;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s31;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;3.2858,-.5036,0;1.7365,4.1462,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6938,.311,0;2.6944,3.8349,0;2.6945,5.4645,0;4.6902,5.671,0;3.0028,1.262,0;1.736,-1.0071,0;3.0033,2.8839,0;-3.3021,7.2137,0;-2.7438,6.3841,0;-2.868,8.1146,0;-1.7411,6.4561,0;-1.8654,8.1866,0;6.2714,4.9641,0;.9278,5.7411,0;.1188,6.329,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-1.2969,7.3577,0;5.6848,5.774,0;3.9583,2.5725,0;-.4337,.2487,0;.868,1.0079,0;2.8043,6.7901,0;4.3038,6.9409,0;4.5745,4.3537,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.332,3.8524,0;4.3575,1.2777,0;-3.7075,7.5065,0;-3.6615,6.8661,0;-3.2005,6.1807,0;-2.6224,5.8991,0;-2.8172,8.612,0;-3.3492,8.2506,0;-1.7934,5.9588,0;-1.2608,6.3173,0;-1.4098,8.3926,0;-1.9882,8.6713,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;.6338,5.3366,0;1.2217,6.1456,0;.4127,6.7334,0;-.1751,5.9245,0;2.8483,-1.7939,0;-.9385,7.7064,0;

Duplicates CHEMBL5193866_m1_p7;CHEMBL5222280_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p7.sdf

Formula	C₂₆H₂₈N₅OS
MW	458.6
InChIKey	PIBYBSBGPXSWCC-UWEXKOENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.9547
PSA	88.41
MR	140.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.12218
PM7_Total_Energy_ev	-4966.06191
PM7_Electronic_Energy_ev	-45500.0917
PM7_Dipole_Debye	29.37573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	463.13
PM7_COSMO_Volue_cubic_ang	543.95
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	6.014
PM7_Global_Hardness_ev	3.007
PM7_Global_Softness_ev	0.3325573661456601
PM7_Chemical_Potential_ev	-7.006
PM7_Electronigativity_ev	7.006
PM7_Back_Donation_Energy_ev	-0.75175
PM7_Electrophilicity_ev	8.161628865979381
OPENEYE_Name	2-[5-methoxy-1-(2-piperidin-1-ium-1-ylethyl)indol-3-yl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazole
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CC[NH+]6CCCCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CC[NH+]1CCCCC1)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C26H27N5OS/c1-32-18-7-8-24-20(14-18)22(16-31(24)13-12-30-10-3-2-4-11-30)26-29-23(17-33-26)21-15-28-25-19(21)6-5-9-27-25/h5-9,14-17H,2-4,10-13H2,1H3,(H,27,28)/p+1/fC26H28N5OS/h28,30H/q+1
InChI_3D	1S/C26H27N5OS/c1-32-18-7-8-24-20(14-18)22(16-31(24)13-12-30-10-3-2-4-11-30)26-29-23(17-33-26)21-15-28-25-19(21)6-5-9-27-25/h5-9,14-17H,2-4,10-13H2,1H3,(H,27,28)/p+1
AuxInfo	1/1/N:24,19,20,21,1,2,4,3,6,22,23,26,25,5,7,8,9,15,10,11,12,13,16,14,17,18,27,29,28,31,30,32,33/E:(3,4)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;s19;s20;s21;;;s25;d6s17;s16d18;s7s17;s8s14s25;s22s23s26;s15s24;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s31;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;3.2858,-.5036,0;1.7365,4.1462,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6938,.311,0;2.6944,3.8349,0;2.6945,5.4645,0;4.6902,5.671,0;3.0028,1.262,0;1.736,-1.0071,0;3.0033,2.8839,0;-3.3021,7.2137,0;-2.7438,6.3841,0;-2.868,8.1146,0;-1.7411,6.4561,0;-1.8654,8.1866,0;6.2714,4.9641,0;.9278,5.7411,0;.1188,6.329,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-1.2969,7.3577,0;5.6848,5.774,0;3.9583,2.5725,0;-.4337,.2487,0;.868,1.0079,0;2.8043,6.7901,0;4.3038,6.9409,0;4.5745,4.3537,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.332,3.8524,0;4.3575,1.2777,0;-3.7075,7.5065,0;-3.6615,6.8661,0;-3.2005,6.1807,0;-2.6224,5.8991,0;-2.8172,8.612,0;-3.3492,8.2506,0;-1.7934,5.9588,0;-1.2608,6.3173,0;-1.4098,8.3926,0;-1.9882,8.6713,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;.6338,5.3366,0;1.2217,6.1456,0;.4127,6.7334,0;-.1751,5.9245,0;2.8483,-1.7939,0;-.9385,7.7064,0;
Duplicates	CHEMBL5193866_m1_p7;CHEMBL5222280_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p7.sdf