CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195719_m2_p0 (2538451)

Formula C₂₈H₃₁N₅OS

MW 485.65

InChIKey BKRKIEYBPZGVGT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 4

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 6.09

logP 6.5207

PSA 87.21

MR 149.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.74595

PM7_Total_Energy_ev -5258.85894

PM7_Electronic_Energy_ev -49791.56937

PM7_Dipole_Debye 5.94082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.001

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 492.92

PM7_COSMO_Volue_cubic_ang 586.55

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.001

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 2.5658660458452722

OPENEYE_Name 2-[5-methoxy-1-[4-(1-piperidyl)butyl]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)CCCCN6CCCCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CCCCN1CCCCC1)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)/f/h30H

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)

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.9344,9.2744,0;-4.0419,8.2802,0;-3.022,9.6837,0;-3.2288,7.6892,0;-2.2088,9.0928,0;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;-2.3081,8.0925,0;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;-4.0558,9.7594,0;-4.4332,9.24,0;-4.5223,8.4189,0;-4.2616,7.831,0;-2.6626,10.0313,0;-3.3023,10.0977,0;-3.5891,7.3426,0;-2.9508,7.2736,0;-1.7277,8.9568,0;-1.9905,9.5426,0;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;

Duplicates CHEMBL5195719_m2_p0;CHEMBL5222407_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p0.sdf

Formula	C₂₈H₃₁N₅OS
MW	485.65
InChIKey	BKRKIEYBPZGVGT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	4
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	6.09
logP	6.5207
PSA	87.21
MR	149.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.74595
PM7_Total_Energy_ev	-5258.85894
PM7_Electronic_Energy_ev	-49791.56937
PM7_Dipole_Debye	5.94082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.001
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	492.92
PM7_COSMO_Volue_cubic_ang	586.55
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.001
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	2.5658660458452722
OPENEYE_Name	2-[5-methoxy-1-[4-(1-piperidyl)butyl]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)CCCCN6CCCCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CCCCN1CCCCC1)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)/f/h30H
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)
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.9344,9.2744,0;-4.0419,8.2802,0;-3.022,9.6837,0;-3.2288,7.6892,0;-2.2088,9.0928,0;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;-2.3081,8.0925,0;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;-4.0558,9.7594,0;-4.4332,9.24,0;-4.5223,8.4189,0;-4.2616,7.831,0;-2.6626,10.0313,0;-3.3023,10.0977,0;-3.5891,7.3426,0;-2.9508,7.2736,0;-1.7277,8.9568,0;-1.9905,9.5426,0;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;
Duplicates	CHEMBL5195719_m2_p0;CHEMBL5222407_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195719_m2_p0.sdf