CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187349 (2529251)

Formula C₁₄H₉N₃S

MW 251.31

InChIKey CAWAODPZHRPMTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.8396

PSA 69.81

MR 74.7077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.24155

PM7_Total_Energy_ev -2574.98413

PM7_Electronic_Energy_ev -16741.73093

PM7_Dipole_Debye 1.88206

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 259.07

PM7_COSMO_Volue_cubic_ang 279.24

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 3.1136260261583413

OPENEYE_Name 4-(9~{H}-pyrido[3,4-b]indol-1-yl)thiazole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4cscn4

Canonical_SMILES c1scc(n1)c1nccc2c1[nH]c1c2cccc1

InChI 1/C14H9N3S/c1-2-4-11-9(3-1)10-5-6-15-14(13(10)17-11)12-7-18-8-16-12/h1-8,17H

InChI_3D 1S/C14H9N3S/c1-2-4-11-9(3-1)10-5-6-15-14(13(10)17-11)12-7-18-8-16-12/h1-8,17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,18/rA:27nCCCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5s9;d4s9;d10;d7;s12s13;s6d14;d8s13;s11s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;3.6698,3.4652,0;5.2091,3.9688,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.2571,2.6558,0;3.9487,1.7045,0;4.6201,.9615,0;5.2088,2.9671,0;2.1552,2.0893,0;4.2533,4.2776,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.1698,3.464,0;5.6134,4.2629,0;2.1548,2.5893,0;

Duplicates CHEMBL5187349

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187349.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187349.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187349.sdf

Formula	C₁₄H₉N₃S
MW	251.31
InChIKey	CAWAODPZHRPMTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.8396
PSA	69.81
MR	74.7077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.24155
PM7_Total_Energy_ev	-2574.98413
PM7_Electronic_Energy_ev	-16741.73093
PM7_Dipole_Debye	1.88206
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	259.07
PM7_COSMO_Volue_cubic_ang	279.24
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	3.1136260261583413
OPENEYE_Name	4-(9~{H}-pyrido[3,4-b]indol-1-yl)thiazole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4cscn4
Canonical_SMILES	c1scc(n1)c1nccc2c1[nH]c1c2cccc1
InChI	1/C14H9N3S/c1-2-4-11-9(3-1)10-5-6-15-14(13(10)17-11)12-7-18-8-16-12/h1-8,17H
InChI_3D	1S/C14H9N3S/c1-2-4-11-9(3-1)10-5-6-15-14(13(10)17-11)12-7-18-8-16-12/h1-8,17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,18/rA:27nCCCCCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5s9;d4s9;d10;d7;s12s13;s6d14;d8s13;s11s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;3.6698,3.4652,0;5.2091,3.9688,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.2571,2.6558,0;3.9487,1.7045,0;4.6201,.9615,0;5.2088,2.9671,0;2.1552,2.0893,0;4.2533,4.2776,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.1698,3.464,0;5.6134,4.2629,0;2.1548,2.5893,0;
Duplicates	CHEMBL5187349
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187349.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187349.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187349.sdf