CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196993_m1 (2539840)

Formula C₂₁H₁₈N₄O₂S

MW 390.46

InChIKey ZWDOMUFVOXRHQP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.309

PSA 104.2

MR 111.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.75364

PM7_Total_Energy_ev -4332.23456

PM7_Electronic_Energy_ev -35249.81448

PM7_Dipole_Debye 4.16619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 382.72

PM7_COSMO_Volue_cubic_ang 444.43

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 2.5952922077922076

OPENEYE_Name 2-[5-methoxy-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]ethanol

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCO

Canonical_SMILES OCCn1cc(c2c1ccc(c2)OC)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C21H18N4O2S/c1-27-13-4-5-19-15(9-13)17(11-25(19)7-8-26)21-24-18(12-28-21)16-10-23-20-14(16)3-2-6-22-20/h2-6,9-12,26H,7-8H2,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H18N4O2S/c1-27-13-4-5-19-15(9-13)17(11-25(19)7-8-26)21-24-18(12-28-21)16-10-23-20-14(16)3-2-6-22-20/h2-6,9-12,26H,7-8H2,1H3,(H,22,23)

AuxInfo 1/1/N:19,1,2,4,3,6,20,21,5,7,8,9,15,10,11,12,13,16,14,17,18,22,24,23,25,26,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s20;d6s17;s16d18;s7s17;s8s14s20;s21;s15s19;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s24;s26;/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;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;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;-.6378,7.4141,0;

Duplicates CHEMBL5196993_m1;CHEMBL5222203

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196993_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196993_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196993_m1.sdf

Formula	C₂₁H₁₈N₄O₂S
MW	390.46
InChIKey	ZWDOMUFVOXRHQP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.309
PSA	104.2
MR	111.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.75364
PM7_Total_Energy_ev	-4332.23456
PM7_Electronic_Energy_ev	-35249.81448
PM7_Dipole_Debye	4.16619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	382.72
PM7_COSMO_Volue_cubic_ang	444.43
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	2.5952922077922076
OPENEYE_Name	2-[5-methoxy-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]ethanol
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCO
Canonical_SMILES	OCCn1cc(c2c1ccc(c2)OC)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C21H18N4O2S/c1-27-13-4-5-19-15(9-13)17(11-25(19)7-8-26)21-24-18(12-28-21)16-10-23-20-14(16)3-2-6-22-20/h2-6,9-12,26H,7-8H2,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H18N4O2S/c1-27-13-4-5-19-15(9-13)17(11-25(19)7-8-26)21-24-18(12-28-21)16-10-23-20-14(16)3-2-6-22-20/h2-6,9-12,26H,7-8H2,1H3,(H,22,23)
AuxInfo	1/1/N:19,1,2,4,3,6,20,21,5,7,8,9,15,10,11,12,13,16,14,17,18,22,24,23,25,26,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s20;d6s17;s16d18;s7s17;s8s14s20;s21;s15s19;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s24;s26;/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;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;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;-.6378,7.4141,0;
Duplicates	CHEMBL5196993_m1;CHEMBL5222203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196993_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196993_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196993_m1.sdf