CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101818_t1 (1956)

Formula C₁₄H₉N₃OS

MW 267.3

InChIKey IUPHGQVUJQDIKN-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.9043

PSA 78.4

MR 76.6317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.41941

PM7_Total_Energy_ev -2870.17872

PM7_Electronic_Energy_ev -18466.45093

PM7_Dipole_Debye 5.44121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 271.5

PM7_COSMO_Volue_cubic_ang 290.76

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 3.108935651074589

OPENEYE_Name 2-(2-thienyl)-6~{H}-pyrazolo[1,5-c]quinazolin-5-one

SMILES c1ccc2c(c1)c3cc(nn3c(=O)[nH]2)c4cccs4

Canonical_SMILES O=c1[nH]c2ccccc2c2n1nc(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/h15H

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;s10s14;s12s14s15;d14;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;/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;2.6037,-.9989,0;

Duplicates CHEMBL101818_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t1.sdf

Formula	C₁₄H₉N₃OS
MW	267.3
InChIKey	IUPHGQVUJQDIKN-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.9043
PSA	78.4
MR	76.6317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.41941
PM7_Total_Energy_ev	-2870.17872
PM7_Electronic_Energy_ev	-18466.45093
PM7_Dipole_Debye	5.44121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	271.5
PM7_COSMO_Volue_cubic_ang	290.76
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	3.108935651074589
OPENEYE_Name	2-(2-thienyl)-6~{H}-pyrazolo[1,5-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3cc(nn3c(=O)[nH]2)c4cccs4
Canonical_SMILES	O=c1[nH]c2ccccc2c2n1nc(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/h15H
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;s10s14;s12s14s15;d14;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;/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;2.6037,-.9989,0;
Duplicates	CHEMBL101818_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101818_t1.sdf