CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192638 (106203)

Formula C₁₂H₁₁N₅O₂S

MW 289.31

InChIKey CZCRNASMEPAFJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.2171

PSA 124.16

MR 75.0279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.04006

PM7_Total_Energy_ev -3319.28419

PM7_Electronic_Energy_ev -21753.3644

PM7_Dipole_Debye 0.93028

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 290.57

PM7_COSMO_Volue_cubic_ang 308.86

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.5388822516556293

OPENEYE_Name ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-yl-pyrazole-4-carboxylate

SMILES c1csc2c1c(ncn2)n3c(c(cn3)C(=O)OCC)N

Canonical_SMILES CCOC(=O)c1cnn(c1N)c1ncnc2c1ccs2

InChI 1/C12H11N5O2S/c1-2-19-12(18)8-5-16-17(9(8)13)10-7-3-4-20-11(7)15-6-14-10/h3-6H,2,13H2,1H3

InChI_3D 1S/C12H11N5O2S/c1-2-19-12(18)8-5-16-17(9(8)13)10-7-3-4-20-11(7)15-6-14-10/h3-6H,2,13H2,1H3

AuxInfo 1/0/N:11,12,1,3,2,4,5,6,9,7,8,10,17,14,15,13,16,18,19,20/rA:31nCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHH/rB:;d1;;s1;s2;d5;s5;d6;s6;;s11;d2;d4s7;s4d8;s7s9s13;s9;d10;s10s12;s3s8;s1;s2;s3;s4;s11;s11;s11;s12;s12;s17;s17;/rC:2.6938,-.3125,0;1.3651,-3.0393,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;.3651,-3.04,0;.868,-.4978,0;1.736,1.0058,0;.0575,-2.0869,0;-.2231,-3.8486,0;-2.3942,-5.3608,0;-1.8059,-4.5522,0;1.6793,-2.0895,0;;.868,1.5138,0;.8675,-1.4978,0;-.8934,-1.7772,0;.183,-4.7624,0;-1.2176,-3.7435,0;2.6938,1.3169,0;2.8483,-.788,0;1.658,-3.4445,0;3.7858,.5023,0;-.4337,1.2545,0;-2.7985,-5.0667,0;-1.9898,-5.655,0;-2.6883,-5.7652,0;-1.4016,-4.8463,0;-2.2102,-4.258,0;-.997,-1.2881,0;-1.2652,-2.1115,0;

Duplicates ChEBI192638

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192638.sdf

Formula	C₁₂H₁₁N₅O₂S
MW	289.31
InChIKey	CZCRNASMEPAFJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.2171
PSA	124.16
MR	75.0279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.04006
PM7_Total_Energy_ev	-3319.28419
PM7_Electronic_Energy_ev	-21753.3644
PM7_Dipole_Debye	0.93028
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	290.57
PM7_COSMO_Volue_cubic_ang	308.86
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.5388822516556293
OPENEYE_Name	ethyl 5-amino-1-thieno[2,3-d]pyrimidin-4-yl-pyrazole-4-carboxylate
SMILES	c1csc2c1c(ncn2)n3c(c(cn3)C(=O)OCC)N
Canonical_SMILES	CCOC(=O)c1cnn(c1N)c1ncnc2c1ccs2
InChI	1/C12H11N5O2S/c1-2-19-12(18)8-5-16-17(9(8)13)10-7-3-4-20-11(7)15-6-14-10/h3-6H,2,13H2,1H3
InChI_3D	1S/C12H11N5O2S/c1-2-19-12(18)8-5-16-17(9(8)13)10-7-3-4-20-11(7)15-6-14-10/h3-6H,2,13H2,1H3
AuxInfo	1/0/N:11,12,1,3,2,4,5,6,9,7,8,10,17,14,15,13,16,18,19,20/rA:31nCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHH/rB:;d1;;s1;s2;d5;s5;d6;s6;;s11;d2;d4s7;s4d8;s7s9s13;s9;d10;s10s12;s3s8;s1;s2;s3;s4;s11;s11;s11;s12;s12;s17;s17;/rC:2.6938,-.3125,0;1.3651,-3.0393,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;.3651,-3.04,0;.868,-.4978,0;1.736,1.0058,0;.0575,-2.0869,0;-.2231,-3.8486,0;-2.3942,-5.3608,0;-1.8059,-4.5522,0;1.6793,-2.0895,0;;.868,1.5138,0;.8675,-1.4978,0;-.8934,-1.7772,0;.183,-4.7624,0;-1.2176,-3.7435,0;2.6938,1.3169,0;2.8483,-.788,0;1.658,-3.4445,0;3.7858,.5023,0;-.4337,1.2545,0;-2.7985,-5.0667,0;-1.9898,-5.655,0;-2.6883,-5.7652,0;-1.4016,-4.8463,0;-2.2102,-4.258,0;-.997,-1.2881,0;-1.2652,-2.1115,0;
Duplicates	ChEBI192638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192638.sdf