CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185691_p7_t0 (2527485)

Formula C₁₅H₁₁F₂N₅O₃

MW 347.28

InChIKey BDJKTFMWGKPHJT-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.2246

PSA 112.03

MR 90.1619

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.46465

PM7_Total_Energy_ev -4734.87979

PM7_Electronic_Energy_ev -33620.82055

PM7_Dipole_Debye 12.95369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 299.88

PM7_COSMO_Volue_cubic_ang 358

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.881851239950947

OPENEYE_Name 2-[[6-(1,2-dihydroimidazol-1-ium-3-yl)pyridazine-3-carbonyl]amino]-4,5-difluoro-benzoate

SMILES c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)[O-])F)F)N3C=C[NH2+]C3

Canonical_SMILES O=C(c1ccc(nn1)N1C[NH2+]C=C1)Nc1cc(F)c(cc1C(=O)O)F

InChI 1/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)/f/h18-19H

InChI_3D 1S/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)/p+1

AuxInfo 1/1/N:1,2,11,12,3,4,15,5,7,8,9,6,10,14,13,24,25,18,20,16,17,19,22,21,23/E:(24,25)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNN+NNOOO-FFHHHHHHHHHHH/rB:d1;;;d3;d4s5;s3;s4d7;s1;s2;;d11;s5;s9;;d9;d10s16;s11s15;s10s12s15;s6s14;d13;d14;s13;s7;s8;s1;s2;s3;s4;s11;s12;s15;s15;s18;s20;s18;/rC:;.8674,-.4976,0;-4.3345,1.4901,0;-2.6039,2.5028,0;-3.4648,.9963,0;-2.5995,1.4976,0;-4.3389,2.4952,0;-3.4736,3.0067,0;0,1.0051,0;1.7348,0,0;4.1821,-.8392,0;3.5151,-.0941,0;-3.4605,-.0037,0;-.8675,1.5026,0;2.7023,-1.4976,0;.8674,1.5126,0;1.7348,1.0051,0;3.6847,-1.707,0;2.6001,-.5012,0;-1.732,1.0001,0;-4.3243,-.5074,0;-.8704,2.5026,0;-2.5923,-.4999,0;-5.2085,2.9889,0;-3.4779,4.0067,0;-.4327,-.2506,0;.8674,-.9976,0;-4.7661,1.2376,0;-2.1712,2.7534,0;4.6793,-.7869,0;3.6198,.3948,0;2.6494,-1.9948,0;2.2023,-1.4967,0;4.1419,-1.9095,0;-1.7306,.5001,0;3.5305,-2.1827,0;

Duplicates CHEMBL5185691_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p7_t0.sdf

Formula	C₁₅H₁₁F₂N₅O₃
MW	347.28
InChIKey	BDJKTFMWGKPHJT-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.2246
PSA	112.03
MR	90.1619
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.46465
PM7_Total_Energy_ev	-4734.87979
PM7_Electronic_Energy_ev	-33620.82055
PM7_Dipole_Debye	12.95369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	299.88
PM7_COSMO_Volue_cubic_ang	358
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.881851239950947
OPENEYE_Name	2-[[6-(1,2-dihydroimidazol-1-ium-3-yl)pyridazine-3-carbonyl]amino]-4,5-difluoro-benzoate
SMILES	c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)[O-])F)F)N3C=C[NH2+]C3
Canonical_SMILES	O=C(c1ccc(nn1)N1C[NH2+]C=C1)Nc1cc(F)c(cc1C(=O)O)F
InChI	1/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)/f/h18-19H
InChI_3D	1S/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)/p+1
AuxInfo	1/1/N:1,2,11,12,3,4,15,5,7,8,9,6,10,14,13,24,25,18,20,16,17,19,22,21,23/E:(24,25)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNN+NNOOO-FFHHHHHHHHHHH/rB:d1;;;d3;d4s5;s3;s4d7;s1;s2;;d11;s5;s9;;d9;d10s16;s11s15;s10s12s15;s6s14;d13;d14;s13;s7;s8;s1;s2;s3;s4;s11;s12;s15;s15;s18;s20;s18;/rC:;.8674,-.4976,0;-4.3345,1.4901,0;-2.6039,2.5028,0;-3.4648,.9963,0;-2.5995,1.4976,0;-4.3389,2.4952,0;-3.4736,3.0067,0;0,1.0051,0;1.7348,0,0;4.1821,-.8392,0;3.5151,-.0941,0;-3.4605,-.0037,0;-.8675,1.5026,0;2.7023,-1.4976,0;.8674,1.5126,0;1.7348,1.0051,0;3.6847,-1.707,0;2.6001,-.5012,0;-1.732,1.0001,0;-4.3243,-.5074,0;-.8704,2.5026,0;-2.5923,-.4999,0;-5.2085,2.9889,0;-3.4779,4.0067,0;-.4327,-.2506,0;.8674,-.9976,0;-4.7661,1.2376,0;-2.1712,2.7534,0;4.6793,-.7869,0;3.6198,.3948,0;2.6494,-1.9948,0;2.2023,-1.4967,0;4.1419,-1.9095,0;-1.7306,.5001,0;3.5305,-2.1827,0;
Duplicates	CHEMBL5185691_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p7_t0.sdf