CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100051_t0 (53)

Formula C₁₂H₇N₅O₂

MW 253.22

InChIKey HVVHBMUGSWFMLX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.6381

PSA 89.34

MR 65.808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.49398

PM7_Total_Energy_ev -3086.40612

PM7_Electronic_Energy_ev -18974.90411

PM7_Dipole_Debye 6.89546

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 255.04

PM7_COSMO_Volue_cubic_ang 268.6

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 3.5575930127041744

OPENEYE_Name 2-(1,3,4-oxadiazol-2-yl)pyrazolo[1,5-c]quinazolin-5-ol

SMILES c1ccc2c(c1)c3cc(nn3c(n2)O)c4nnco4

Canonical_SMILES Oc1nc2ccccc2c2n1nc(c2)c1nnco1

InChI 1/C12H7N5O2/c18-12-14-8-4-2-1-3-7(8)10-5-9(16-17(10)12)11-15-13-6-19-11/h1-6H,(H,14,18)/f/h18H

InChI_3D 1S/C12H7N5O2/c18-12-14-8-4-2-1-3-7(8)10-5-9(16-17(10)12)11-15-13-6-19-11/h1-6H,(H,14,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,16,15,14,17,19,18/F:m/rA:26nCCCCCCCCCCCCNNNNNOOHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;d5s7;s9;;d6;d9;d11s13;s8d12;s10s12s14;s6s11;s12;s1;s2;s3;s4;s5;s6;s19;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;2.814,2.4976,0;4.6623,5.0475,0;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;5.5266,4.5415,0;4.224,1.6775,0;5.3149,3.5626,0;2.6038,-.4989,0;3.4726,1.0054,0;3.913,4.3783,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.4806,2.8702,0;4.6125,5.545,0;4.7739,-.2474,0;

Duplicates CHEMBL100051_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t0.sdf

Formula	C₁₂H₇N₅O₂
MW	253.22
InChIKey	HVVHBMUGSWFMLX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.6381
PSA	89.34
MR	65.808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.49398
PM7_Total_Energy_ev	-3086.40612
PM7_Electronic_Energy_ev	-18974.90411
PM7_Dipole_Debye	6.89546
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	255.04
PM7_COSMO_Volue_cubic_ang	268.6
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	3.5575930127041744
OPENEYE_Name	2-(1,3,4-oxadiazol-2-yl)pyrazolo[1,5-c]quinazolin-5-ol
SMILES	c1ccc2c(c1)c3cc(nn3c(n2)O)c4nnco4
Canonical_SMILES	Oc1nc2ccccc2c2n1nc(c2)c1nnco1
InChI	1/C12H7N5O2/c18-12-14-8-4-2-1-3-7(8)10-5-9(16-17(10)12)11-15-13-6-19-11/h1-6H,(H,14,18)/f/h18H
InChI_3D	1S/C12H7N5O2/c18-12-14-8-4-2-1-3-7(8)10-5-9(16-17(10)12)11-15-13-6-19-11/h1-6H,(H,14,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,16,15,14,17,19,18/F:m/rA:26nCCCCCCCCCCCCNNNNNOOHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;d5s7;s9;;d6;d9;d11s13;s8d12;s10s12s14;s6s11;s12;s1;s2;s3;s4;s5;s6;s19;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;2.814,2.4976,0;4.6623,5.0475,0;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;5.5266,4.5415,0;4.224,1.6775,0;5.3149,3.5626,0;2.6038,-.4989,0;3.4726,1.0054,0;3.913,4.3783,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.4806,2.8702,0;4.6125,5.545,0;4.7739,-.2474,0;
Duplicates	CHEMBL100051_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t0.sdf