CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101818_t0 (1955)

Formula C₁₄H₉N₃OS

MW 267.3

InChIKey IUPHGQVUJQDIKN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 2

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 2.86

logP 3.3166

PSA 78.66

MR 75.829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.77048

PM7_Total_Energy_ev -2869.55621

PM7_Electronic_Energy_ev -18450.20747

PM7_Dipole_Debye 2.42098

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 271.73

PM7_COSMO_Volue_cubic_ang 290.78

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.101347317959644

OPENEYE_Name 2-(2-thienyl)pyrazolo[1,5-c]quinazolin-5-ol

SMILES c1ccc2c(c1)c3cc(nn3c(n2)O)c4cccs4

Canonical_SMILES Oc1nc2ccccc2c2n1nc(c2)c1cccs1

InChI 1/C14H9N3OS/c18-14-15-10-5-2-1-4-9(10)12-8-11(16-17(12)14)13-6-3-7-19-13/h1-8H,(H,15,18)/f/h18H

InChI_3D 1S/C14H9N3OS/c18-14-15-10-5-2-1-4-9(10)12-8-11(16-17(12)14)13-6-3-7-19-13/h1-8H,(H,15,18)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,16,15,17,18,19/F:m/rA:28nCCCCCCCCCCCCCCNNNOSHHHHHHHHH/rB:d1;;s1;s2;s3;;d3;d4;d5s9;s7;d7s9;d6s11;;d11;s10d14;s12s14s15;s14;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:0,1.0056,0;;4.6617,5.0498,0;.8679,1.5134,0;.8679,-.4978,0;3.9163,4.381,0;2.814,2.4976,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;3.817,2.5999,0;2.6012,1.5124,0;4.3198,3.4643,0;3.4748,.0022,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;5.3191,3.5671,0;-.4337,1.2543,0;-.4327,-.2506,0;4.611,5.5472,0;.8679,2.0134,0;.8677,-.9978,0;3.4275,4.4864,0;2.4806,2.8702,0;5.9825,4.7487,0;4.7739,-.2474,0;

Duplicates CHEMBL101818_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t0.sdf

Formula	C₁₄H₉N₃OS
MW	267.3
InChIKey	IUPHGQVUJQDIKN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	2
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	2.86
logP	3.3166
PSA	78.66
MR	75.829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.77048
PM7_Total_Energy_ev	-2869.55621
PM7_Electronic_Energy_ev	-18450.20747
PM7_Dipole_Debye	2.42098
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	271.73
PM7_COSMO_Volue_cubic_ang	290.78
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.101347317959644
OPENEYE_Name	2-(2-thienyl)pyrazolo[1,5-c]quinazolin-5-ol
SMILES	c1ccc2c(c1)c3cc(nn3c(n2)O)c4cccs4
Canonical_SMILES	Oc1nc2ccccc2c2n1nc(c2)c1cccs1
InChI	1/C14H9N3OS/c18-14-15-10-5-2-1-4-9(10)12-8-11(16-17(12)14)13-6-3-7-19-13/h1-8H,(H,15,18)/f/h18H
InChI_3D	1S/C14H9N3OS/c18-14-15-10-5-2-1-4-9(10)12-8-11(16-17(12)14)13-6-3-7-19-13/h1-8H,(H,15,18)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,16,15,17,18,19/F:m/rA:28nCCCCCCCCCCCCCCNNNOSHHHHHHHHH/rB:d1;;s1;s2;s3;;d3;d4;d5s9;s7;d7s9;d6s11;;d11;s10d14;s12s14s15;s14;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:0,1.0056,0;;4.6617,5.0498,0;.8679,1.5134,0;.8679,-.4978,0;3.9163,4.381,0;2.814,2.4976,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;3.817,2.5999,0;2.6012,1.5124,0;4.3198,3.4643,0;3.4748,.0022,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;5.3191,3.5671,0;-.4337,1.2543,0;-.4327,-.2506,0;4.611,5.5472,0;.8679,2.0134,0;.8677,-.9978,0;3.4275,4.4864,0;2.4806,2.8702,0;5.9825,4.7487,0;4.7739,-.2474,0;
Duplicates	CHEMBL101818_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t0.sdf