CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100051_t1 (54)

Formula C₁₂H₇N₅O₂

MW 253.22

InChIKey HVVHBMUGSWFMLX-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.2258

PSA 89.08

MR 66.6107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.03524

PM7_Total_Energy_ev -3087.03322

PM7_Electronic_Energy_ev -18991.3808

PM7_Dipole_Debye 9.87871

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 254.79

PM7_COSMO_Volue_cubic_ang 268.39

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 3.5353538702676635

OPENEYE_Name 2-(1,3,4-oxadiazol-2-yl)-6~{H}-pyrazolo[1,5-c]quinazolin-5-one

SMILES c1ccc2c(c1)c3cc(nn3c(=O)[nH]2)c4nnco4

Canonical_SMILES O=c1[nH]c2ccccc2c2n1nc(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/h14H

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;s8s12;s10s12s14;s6s11;d12;s1;s2;s3;s4;s5;s6;s16;/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;2.6037,-.9989,0;

Duplicates CHEMBL100051_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t1.sdf

Formula	C₁₂H₇N₅O₂
MW	253.22
InChIKey	HVVHBMUGSWFMLX-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.2258
PSA	89.08
MR	66.6107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.03524
PM7_Total_Energy_ev	-3087.03322
PM7_Electronic_Energy_ev	-18991.3808
PM7_Dipole_Debye	9.87871
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	254.79
PM7_COSMO_Volue_cubic_ang	268.39
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	3.5353538702676635
OPENEYE_Name	2-(1,3,4-oxadiazol-2-yl)-6~{H}-pyrazolo[1,5-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3cc(nn3c(=O)[nH]2)c4nnco4
Canonical_SMILES	O=c1[nH]c2ccccc2c2n1nc(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/h14H
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;s8s12;s10s12s14;s6s11;d12;s1;s2;s3;s4;s5;s6;s16;/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;2.6037,-.9989,0;
Duplicates	CHEMBL100051_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100051_t1.sdf