CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195719_m2_p7 (2538452)

Formula C₂₈H₃₂N₅OS

MW 486.65

InChIKey BKRKIEYBPZGVGT-RLUJNDAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 4

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 6.09

logP 6.7349

PSA 88.41

MR 150.003

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.2027

PM7_Total_Energy_ev -5266.24038

PM7_Electronic_Energy_ev -50588.98584

PM7_Dipole_Debye 30.22683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 496.66

PM7_COSMO_Volue_cubic_ang 594.09

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 6.029

PM7_Global_Hardness_ev 3.0145

PM7_Global_Softness_ev 0.3317299718029524

PM7_Chemical_Potential_ev -6.7735

PM7_Electronigativity_ev 6.7735

PM7_Back_Donation_Energy_ev -0.753625

PM7_Electrophilicity_ev 7.609935685851717

OPENEYE_Name 2-[5-methoxy-1-(4-piperidin-1-ium-1-ylbutyl)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)CCCC[NH+]6CCCCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CCCC[NH+]1CCCCC1)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C28H31N5OS/c1-34-20-9-10-26-22(16-20)24(18-33(26)15-6-5-14-32-12-3-2-4-13-32)28-31-25(19-35-28)23-17-30-27-21(23)8-7-11-29-27/h7-11,16-19H,2-6,12-15H2,1H3,(H,29,30)/p+1/fC28H32N5OS/h30,32H/q+1

InChI_3D 1S/C28H31N5OS/c1-34-20-9-10-26-22(16-20)24(18-33(26)15-6-5-14-32-12-3-2-4-13-32)28-31-25(19-35-28)23-17-30-27-21(23)8-7-11-29-27/h7-11,16-19H,2-6,12-15H2,1H3,(H,29,30)/p+1

AuxInfo 1/1/N:24,19,20,21,26,25,1,2,4,3,6,22,23,28,27,5,7,8,9,15,10,11,12,13,16,14,17,18,29,31,30,33,32,34,35/E:(3,4)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;s19;s20;s21;;;s25;s25;s26;d6s17;s16d18;s7s17;s8s14s27;s22s23s28;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;s27;s27;s28;s28;s31;s33;/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;-4.92,8.3895,0;-4.3617,7.5598,0;-4.4859,9.2904,0;-3.3591,7.6318,0;-3.4833,9.3624,0;6.2714,4.9641,0;.1188,6.329,0;-.6902,6.9168,0;.9278,5.7411,0;-1.4991,7.5047,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.9148,8.5334,0;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;-5.3254,8.6822,0;-5.2794,8.0418,0;-4.8185,7.3565,0;-4.2403,7.0748,0;-4.4351,9.7878,0;-4.9671,9.4263,0;-3.4114,7.1346,0;-2.8787,7.493,0;-3.0277,9.5684,0;-3.6061,9.847,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;-.1751,5.9245,0;.4127,6.7334,0;-.3962,7.3213,0;-.9841,6.5123,0;.6338,5.3366,0;1.2217,6.1456,0;-1.2052,7.9092,0;-1.793,7.1002,0;2.8483,-1.7939,0;-2.5565,8.8822,0;

Duplicates CHEMBL5195719_m2_p7;CHEMBL5222407_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p7.sdf

Formula	C₂₈H₃₂N₅OS
MW	486.65
InChIKey	BKRKIEYBPZGVGT-RLUJNDAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	4
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	6.09
logP	6.7349
PSA	88.41
MR	150.003
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.2027
PM7_Total_Energy_ev	-5266.24038
PM7_Electronic_Energy_ev	-50588.98584
PM7_Dipole_Debye	30.22683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	496.66
PM7_COSMO_Volue_cubic_ang	594.09
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	6.029
PM7_Global_Hardness_ev	3.0145
PM7_Global_Softness_ev	0.3317299718029524
PM7_Chemical_Potential_ev	-6.7735
PM7_Electronigativity_ev	6.7735
PM7_Back_Donation_Energy_ev	-0.753625
PM7_Electrophilicity_ev	7.609935685851717
OPENEYE_Name	2-[5-methoxy-1-(4-piperidin-1-ium-1-ylbutyl)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)CCCC[NH+]6CCCCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CCCC[NH+]1CCCCC1)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C28H31N5OS/c1-34-20-9-10-26-22(16-20)24(18-33(26)15-6-5-14-32-12-3-2-4-13-32)28-31-25(19-35-28)23-17-30-27-21(23)8-7-11-29-27/h7-11,16-19H,2-6,12-15H2,1H3,(H,29,30)/p+1/fC28H32N5OS/h30,32H/q+1
InChI_3D	1S/C28H31N5OS/c1-34-20-9-10-26-22(16-20)24(18-33(26)15-6-5-14-32-12-3-2-4-13-32)28-31-25(19-35-28)23-17-30-27-21(23)8-7-11-29-27/h7-11,16-19H,2-6,12-15H2,1H3,(H,29,30)/p+1
AuxInfo	1/1/N:24,19,20,21,26,25,1,2,4,3,6,22,23,28,27,5,7,8,9,15,10,11,12,13,16,14,17,18,29,31,30,33,32,34,35/E:(3,4)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;s19;s20;s21;;;s25;s25;s26;d6s17;s16d18;s7s17;s8s14s27;s22s23s28;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;s27;s27;s28;s28;s31;s33;/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;-4.92,8.3895,0;-4.3617,7.5598,0;-4.4859,9.2904,0;-3.3591,7.6318,0;-3.4833,9.3624,0;6.2714,4.9641,0;.1188,6.329,0;-.6902,6.9168,0;.9278,5.7411,0;-1.4991,7.5047,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.9148,8.5334,0;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;-5.3254,8.6822,0;-5.2794,8.0418,0;-4.8185,7.3565,0;-4.2403,7.0748,0;-4.4351,9.7878,0;-4.9671,9.4263,0;-3.4114,7.1346,0;-2.8787,7.493,0;-3.0277,9.5684,0;-3.6061,9.847,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;-.1751,5.9245,0;.4127,6.7334,0;-.3962,7.3213,0;-.9841,6.5123,0;.6338,5.3366,0;1.2217,6.1456,0;-1.2052,7.9092,0;-1.793,7.1002,0;2.8483,-1.7939,0;-2.5565,8.8822,0;
Duplicates	CHEMBL5195719_m2_p7;CHEMBL5222407_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p7.sdf