CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106051_t0 (6345)

Formula C₂₀H₁₃N₃OS

MW 343.4

InChIKey INKQOPXCFMZEMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.9836

PSA 78.66

MR 101.265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.98115

PM7_Total_Energy_ev -3659.84654

PM7_Electronic_Energy_ev -27528.35522

PM7_Dipole_Debye 1.20306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 342.72

PM7_COSMO_Volue_cubic_ang 386.28

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 2.995104426978369

OPENEYE_Name 3-(1-naphthyl)-6-(3-thienyl)pyrazolo[1,5-a]pyrimidin-7-ol

SMILES c1ccc2c(c1)cccc2c3cnn4c3ncc(c4O)c5ccsc5

Canonical_SMILES Oc1c(cnc2n1ncc2c1cccc2c1cccc2)c1cscc1

InChI 1/C20H13N3OS/c24-20-17(14-8-9-25-12-14)10-21-19-18(11-22-23(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,24H

InChI_3D 1S/C20H13N3OS/c24-20-17(14-8-9-25-12-14)10-21-19-18(11-22-23(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,24H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,10,18,9,11,12,16,13,14,19,15,17,20,22,21,23,24,25/rA:38nCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;;d4s6;d5s12;d7s13;s9s14;s8d11;d15;;s16s18;d19;d9;s17d18;s17s20s21;s20;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s24;/rC:5.9457,-1.8905,0;5.6324,-.9349,0;2.6431,-2.9709,0;5.276,-2.6339,0;4.6495,-.7227,0;3.6268,-3.1757,0;2.331,-2.0148,0;-1.7807,1.0922,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;4.295,-2.4316,0;3.983,-1.4756,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-1.9573,2.7044,0;6.4349,-1.9939,0;5.967,-.5634,0;2.3095,-3.3434,0;5.4319,-3.109,0;4.4937,-.2476,0;3.7827,-3.6508,0;1.8417,-1.912,0;-1.8833,.6028,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;.435,2.7637,0;

Duplicates CHEMBL106051_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106051_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106051_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106051_t0.sdf

Formula	C₂₀H₁₃N₃OS
MW	343.4
InChIKey	INKQOPXCFMZEMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.9836
PSA	78.66
MR	101.265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.98115
PM7_Total_Energy_ev	-3659.84654
PM7_Electronic_Energy_ev	-27528.35522
PM7_Dipole_Debye	1.20306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	342.72
PM7_COSMO_Volue_cubic_ang	386.28
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	2.995104426978369
OPENEYE_Name	3-(1-naphthyl)-6-(3-thienyl)pyrazolo[1,5-a]pyrimidin-7-ol
SMILES	c1ccc2c(c1)cccc2c3cnn4c3ncc(c4O)c5ccsc5
Canonical_SMILES	Oc1c(cnc2n1ncc2c1cccc2c1cccc2)c1cscc1
InChI	1/C20H13N3OS/c24-20-17(14-8-9-25-12-14)10-21-19-18(11-22-23(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,24H
InChI_3D	1S/C20H13N3OS/c24-20-17(14-8-9-25-12-14)10-21-19-18(11-22-23(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,24H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,10,18,9,11,12,16,13,14,19,15,17,20,22,21,23,24,25/rA:38nCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;;d4s6;d5s12;d7s13;s9s14;s8d11;d15;;s16s18;d19;d9;s17d18;s17s20s21;s20;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s24;/rC:5.9457,-1.8905,0;5.6324,-.9349,0;2.6431,-2.9709,0;5.276,-2.6339,0;4.6495,-.7227,0;3.6268,-3.1757,0;2.331,-2.0148,0;-1.7807,1.0922,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;4.295,-2.4316,0;3.983,-1.4756,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-1.9573,2.7044,0;6.4349,-1.9939,0;5.967,-.5634,0;2.3095,-3.3434,0;5.4319,-3.109,0;4.4937,-.2476,0;3.7827,-3.6508,0;1.8417,-1.912,0;-1.8833,.6028,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;.435,2.7637,0;
Duplicates	CHEMBL106051_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106051_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106051_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106051_t0.sdf