CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191282_t0 (2533582)

Formula C₁₂H₇N₅O₅

MW 301.22

InChIKey BTPYVGLCQWKLQN-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 2.3727

PSA 143.71

MR 71.2507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.17175

PM7_Total_Energy_ev -3969.36147

PM7_Electronic_Energy_ev -24319.64405

PM7_Dipole_Debye 2.98936

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -2.28

PM7_COSMO_Area_square_ang 298.13

PM7_COSMO_Volue_cubic_ang 308.14

PM7_Electron_Affinity_ev 2.28

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -6.169

PM7_Electronigativity_ev 6.169

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 4.892846618668038

OPENEYE_Name 5-nitro-~{N}-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

SMILES c1cc(oc1C(=O)Nc2nnc(o2)c3ccncc3)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(o1)[N](=O)O)Nc1nnc(o1)c1ccncc1

InChI 1/C12H7N5O5/c18-10(8-1-2-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-5-13-6-4-7/h1-6H,(H,14,16,18)/f/h14H

InChI_3D 1S/C12H8N5O5/c18-10(8-1-2-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-5-13-6-4-7/h1-6H,(H,19,20)(H,14,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,16,14,15,17,19,18,20,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHH/rB:s1;;;d3;s4;s3d4;d1;d2;s7;;s8;s5d6;d10;d11s14;s11s12;s9;s17;d12;d17;s8s9;s10s11;s1;s2;s3;s4;s5;s6;s16;/rC:-2.2626,-5.073,0;-2.5707,-6.0259,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2626,-5.0742,0;-1.761,-6.6154,0;0,-1,0;-.4984,-2.5412,0;-.6763,-4.2641,0;0,2.0104,0;.8097,-1.5895,0;.5015,-2.5424,0;-1.0847,-3.3513,0;-1.761,-7.6154,0;-.895,-8.1154,0;.3184,-4.3668,0;-2.627,-8.1154,0;-.9489,-6.0241,0;-.8121,-1.5913,0;-2.5565,-4.6685,0;-3.0462,-6.1805,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5821,-3.2999,0;

Duplicates CHEMBL5191282_t0;CHEMBL5191282_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191282_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191282_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191282_t0.sdf

Formula	C₁₂H₇N₅O₅
MW	301.22
InChIKey	BTPYVGLCQWKLQN-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	2.3727
PSA	143.71
MR	71.2507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.17175
PM7_Total_Energy_ev	-3969.36147
PM7_Electronic_Energy_ev	-24319.64405
PM7_Dipole_Debye	2.98936
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-2.28
PM7_COSMO_Area_square_ang	298.13
PM7_COSMO_Volue_cubic_ang	308.14
PM7_Electron_Affinity_ev	2.28
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-6.169
PM7_Electronigativity_ev	6.169
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	4.892846618668038
OPENEYE_Name	5-nitro-~{N}-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILES	c1cc(oc1C(=O)Nc2nnc(o2)c3ccncc3)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(o1)[N](=O)O)Nc1nnc(o1)c1ccncc1
InChI	1/C12H7N5O5/c18-10(8-1-2-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-5-13-6-4-7/h1-6H,(H,14,16,18)/f/h14H
InChI_3D	1S/C12H8N5O5/c18-10(8-1-2-9(21-8)17(19)20)14-12-16-15-11(22-12)7-3-5-13-6-4-7/h1-6H,(H,19,20)(H,14,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,16,14,15,17,19,18,20,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHH/rB:s1;;;d3;s4;s3d4;d1;d2;s7;;s8;s5d6;d10;d11s14;s11s12;s9;s17;d12;d17;s8s9;s10s11;s1;s2;s3;s4;s5;s6;s16;/rC:-2.2626,-5.073,0;-2.5707,-6.0259,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2626,-5.0742,0;-1.761,-6.6154,0;0,-1,0;-.4984,-2.5412,0;-.6763,-4.2641,0;0,2.0104,0;.8097,-1.5895,0;.5015,-2.5424,0;-1.0847,-3.3513,0;-1.761,-7.6154,0;-.895,-8.1154,0;.3184,-4.3668,0;-2.627,-8.1154,0;-.9489,-6.0241,0;-.8121,-1.5913,0;-2.5565,-4.6685,0;-3.0462,-6.1805,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5821,-3.2999,0;
Duplicates	CHEMBL5191282_t0;CHEMBL5191282_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191282_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191282_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191282_t0.sdf