CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193866_m1_p0 (2536419)

Formula C₂₆H₂₇N₅OS

MW 457.59

InChIKey PIBYBSBGPXSWCC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.7405

PSA 87.21

MR 139.427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.91412

PM7_Total_Energy_ev -4958.95573

PM7_Electronic_Energy_ev -45009.99472

PM7_Dipole_Debye 5.3889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.075

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 463.1

PM7_COSMO_Volue_cubic_ang 541.12

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.075

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 2.6378442689899266

OPENEYE_Name 2-[5-methoxy-1-[2-(1-piperidyl)ethyl]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)CCN6CCCCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CCN1CCCCC1)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)/f/h28H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.3165,8.0987,0;-2.424,7.1044,0;-1.4041,8.508,0;-1.6108,6.5135,0;-.5909,7.9171,0;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;-.6902,6.9168,0;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;-2.4379,8.5837,0;-2.8153,8.0643,0;-2.9044,7.2432,0;-2.6437,6.6553,0;-1.0447,8.8556,0;-1.6844,8.922,0;-1.9712,6.1669,0;-1.3329,6.0979,0;-.1097,7.7811,0;-.3725,8.3669,0;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;

Duplicates CHEMBL5193866_m1_p0;CHEMBL5222280_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p0.sdf

Formula	C₂₆H₂₇N₅OS
MW	457.59
InChIKey	PIBYBSBGPXSWCC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.7405
PSA	87.21
MR	139.427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.91412
PM7_Total_Energy_ev	-4958.95573
PM7_Electronic_Energy_ev	-45009.99472
PM7_Dipole_Debye	5.3889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.075
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	463.1
PM7_COSMO_Volue_cubic_ang	541.12
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.075
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	2.6378442689899266
OPENEYE_Name	2-[5-methoxy-1-[2-(1-piperidyl)ethyl]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)CCN6CCCCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CCN1CCCCC1)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)/f/h28H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.3165,8.0987,0;-2.424,7.1044,0;-1.4041,8.508,0;-1.6108,6.5135,0;-.5909,7.9171,0;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;-.6902,6.9168,0;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;-2.4379,8.5837,0;-2.8153,8.0643,0;-2.9044,7.2432,0;-2.6437,6.6553,0;-1.0447,8.8556,0;-1.6844,8.922,0;-1.9712,6.1669,0;-1.3329,6.0979,0;-.1097,7.7811,0;-.3725,8.3669,0;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;
Duplicates	CHEMBL5193866_m1_p0;CHEMBL5222280_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193866_m1_p0.sdf