CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104111_m2_t1 (4253)

Formula C₁₅H₁₀N₄OS

MW 294.33

InChIKey NFCVIUBRVCQQHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.8131

PSA 91.29

MR 82.3567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.34934

PM7_Total_Energy_ev -3191.1977

PM7_Electronic_Energy_ev -21523.48037

PM7_Dipole_Debye 4.72169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 296.69

PM7_COSMO_Volue_cubic_ang 322.51

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 2.8924873589913735

OPENEYE_Name 3-(2-pyridyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

SMILES c1ccnc(c1)c2c[nH]n3c2ncc(c3=O)c4ccsc4

Canonical_SMILES O=c1c(cnc2n1[nH]cc2c1ccccn1)c1cscc1

InChI 1/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,18H

InChI_3D 1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,18H

AuxInfo 1/0/N:1,2,3,4,5,7,13,6,8,10,14,9,11,12,15,16,18,17,19,20,21/rA:31nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHH/rB:d1;s1;;s2;;d4;;d6;s4d8;d3s9;s9;;s10d13;s14;d5s11;s6;d12s13;s12s15s17;d15;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;/rC:4.2956,-2.4209,0;3.6308,-3.1679,0;3.9866,-1.4698,0;-1.7807,1.0922,0;2.647,-2.9618,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;2.6938,-.3126,0;-.8675,1.5033,0;3.0028,-1.2637,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.328,-2.0086,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-1.9573,2.7044,0;4.785,-2.5234,0;3.7874,-3.6428,0;4.3206,-1.0978,0;-1.8833,.6028,0;2.3146,-3.3353,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;2.8483,1.7923,0;

Duplicates CHEMBL104111_m2_t1;CHEMBL104568_t1;CHEMBL107335_m2_t1;CHEMBL4081736_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104111_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104111_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104111_m2_t1.sdf

Formula	C₁₅H₁₀N₄OS
MW	294.33
InChIKey	NFCVIUBRVCQQHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.8131
PSA	91.29
MR	82.3567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.34934
PM7_Total_Energy_ev	-3191.1977
PM7_Electronic_Energy_ev	-21523.48037
PM7_Dipole_Debye	4.72169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	296.69
PM7_COSMO_Volue_cubic_ang	322.51
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	2.8924873589913735
OPENEYE_Name	3-(2-pyridyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1ccnc(c1)c2c[nH]n3c2ncc(c3=O)c4ccsc4
Canonical_SMILES	O=c1c(cnc2n1[nH]cc2c1ccccn1)c1cscc1
InChI	1/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,18H
InChI_3D	1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,18H
AuxInfo	1/0/N:1,2,3,4,5,7,13,6,8,10,14,9,11,12,15,16,18,17,19,20,21/rA:31nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHH/rB:d1;s1;;s2;;d4;;d6;s4d8;d3s9;s9;;s10d13;s14;d5s11;s6;d12s13;s12s15s17;d15;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;/rC:4.2956,-2.4209,0;3.6308,-3.1679,0;3.9866,-1.4698,0;-1.7807,1.0922,0;2.647,-2.9618,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;2.6938,-.3126,0;-.8675,1.5033,0;3.0028,-1.2637,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.328,-2.0086,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-1.9573,2.7044,0;4.785,-2.5234,0;3.7874,-3.6428,0;4.3206,-1.0978,0;-1.8833,.6028,0;2.3146,-3.3353,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;2.8483,1.7923,0;
Duplicates	CHEMBL104111_m2_t1;CHEMBL104568_t1;CHEMBL107335_m2_t1;CHEMBL4081736_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104111_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104111_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104111_m2_t1.sdf