CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185625_t0 (2527425)

Formula C₁₂H₉N₃O₃

MW 243.22

InChIKey HKFMFNDRXJZJBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 2.9309

PSA 84.67

MR 65.1635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.57954

PM7_Total_Energy_ev -3035.20919

PM7_Electronic_Energy_ev -17827.51398

PM7_Dipole_Debye 4.82633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 262.97

PM7_COSMO_Volue_cubic_ang 272.42

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -5.7515

PM7_Electronigativity_ev 5.7515

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 3.9069035372623127

OPENEYE_Name 2-[3-[(~{E})-2-nitrovinyl]phenoxy]pyrimidine

SMILES c1cc(cc(c1)Oc2ncccn2)C=C[N+](=O)[O-]

Canonical_SMILES O[N](=O)/C=C/c1cccc(c1)Oc1ncccn1

InChI 1/C12H9N3O3/c16-15(17)8-5-10-3-1-4-11(9-10)18-12-13-6-2-7-14-12/h1-9H

InChI_3D 1S/C12H10N3O3/c16-15(17)8-5-10-3-1-4-11(9-10)18-12-13-6-2-7-14-12/h1-9H,(H,16,17)/b8-5+

AuxInfo 1/0/N:1,4,2,3,11,6,7,12,5,8,9,10,13,14,15,16,17,18/E:(6,7)(13,14)(16,17)/CRV:15.5/rA:27nCCCCCCCCCCCCNNN+O-OOHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;;s8;w11;s6d10;d7s10;s12;s15;d15;s9s10;s1;s2;s3;s4;s5;s6;s7;s11;s12;/rC:4.3389,-.5102,0;5.205,-.0101,0;3.4699,-.005,0;;4.3417,1.495,0;0,1.0051,0;.8674,-.4976,0;5.2108,.9899,0;3.4668,1.0001,0;1.7348,1.0051,0;6.079,1.4861,0;6.0833,2.4861,0;.8674,1.5126,0;1.7348,0,0;6.9515,2.9823,0;6.9558,3.9823,0;7.8153,2.4786,0;2.6023,1.5026,0;4.3382,-1.0102,0;5.6373,-.2614,0;3.0369,-.2551,0;-.4327,-.2506,0;4.3446,1.995,0;-.4337,1.2538,0;.8674,-.9976,0;6.5109,1.2342,0;5.6514,2.738,0;

Duplicates CHEMBL5185625_t0;CHEMBL5185625_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185625_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185625_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185625_t0.sdf

Formula	C₁₂H₉N₃O₃
MW	243.22
InChIKey	HKFMFNDRXJZJBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	2.9309
PSA	84.67
MR	65.1635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.57954
PM7_Total_Energy_ev	-3035.20919
PM7_Electronic_Energy_ev	-17827.51398
PM7_Dipole_Debye	4.82633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	262.97
PM7_COSMO_Volue_cubic_ang	272.42
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-5.7515
PM7_Electronigativity_ev	5.7515
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	3.9069035372623127
OPENEYE_Name	2-[3-[(~{E})-2-nitrovinyl]phenoxy]pyrimidine
SMILES	c1cc(cc(c1)Oc2ncccn2)C=C[N+](=O)[O-]
Canonical_SMILES	O[N](=O)/C=C/c1cccc(c1)Oc1ncccn1
InChI	1/C12H9N3O3/c16-15(17)8-5-10-3-1-4-11(9-10)18-12-13-6-2-7-14-12/h1-9H
InChI_3D	1S/C12H10N3O3/c16-15(17)8-5-10-3-1-4-11(9-10)18-12-13-6-2-7-14-12/h1-9H,(H,16,17)/b8-5+
AuxInfo	1/0/N:1,4,2,3,11,6,7,12,5,8,9,10,13,14,15,16,17,18/E:(6,7)(13,14)(16,17)/CRV:15.5/rA:27nCCCCCCCCCCCCNNN+O-OOHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;;s8;w11;s6d10;d7s10;s12;s15;d15;s9s10;s1;s2;s3;s4;s5;s6;s7;s11;s12;/rC:4.3389,-.5102,0;5.205,-.0101,0;3.4699,-.005,0;;4.3417,1.495,0;0,1.0051,0;.8674,-.4976,0;5.2108,.9899,0;3.4668,1.0001,0;1.7348,1.0051,0;6.079,1.4861,0;6.0833,2.4861,0;.8674,1.5126,0;1.7348,0,0;6.9515,2.9823,0;6.9558,3.9823,0;7.8153,2.4786,0;2.6023,1.5026,0;4.3382,-1.0102,0;5.6373,-.2614,0;3.0369,-.2551,0;-.4327,-.2506,0;4.3446,1.995,0;-.4337,1.2538,0;.8674,-.9976,0;6.5109,1.2342,0;5.6514,2.738,0;
Duplicates	CHEMBL5185625_t0;CHEMBL5185625_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185625_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185625_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185625_t0.sdf