CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191942_p0_t1 (2534293)

Formula C₁₆H₁₄N₃O₃

MW 296.31

InChIKey GVQHACQOUUNYIT-UUDMISAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.8774

PSA 105.77

MR 91.3814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.86427

PM7_Total_Energy_ev -3589.71525

PM7_Electronic_Energy_ev -24552.87761

PM7_Dipole_Debye 9.92572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev -6.415

PM7_COSMO_Area_square_ang 313.08

PM7_COSMO_Volue_cubic_ang 340.06

PM7_Electron_Affinity_ev 6.415

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 5.073

PM7_Global_Hardness_ev 2.5365

PM7_Global_Softness_ev 0.39424403705893946

PM7_Chemical_Potential_ev -8.9515

PM7_Electronigativity_ev 8.9515

PM7_Back_Donation_Energy_ev -0.634125

PM7_Electrophilicity_ev 15.795259658978908

OPENEYE_Name (~{Z})-[4-[(3,4-dihydroxyphenyl)methyl]-5-oxo-imidazol-2-ylidene]-phenyl-ammonium

SMILES c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc(c(c3)O)O

Canonical_SMILES O=C1N/C(=[NH]/c2ccccc2)/N=C1Cc1ccc(c(c1)O)O

InChI 1/C16H13N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-7,9,20-21H,8H2,(H,17,19,22)/p+1/fC16H14N3O3/h17,19H/q+1

InChI_3D 1S/C16H14N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-7,9,17,20-21H,8H2,(H,19,22)/b17-16+

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,8,9,10,13,11,12,14,15,19,17,18,21,22,20/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9s13;d13s15;s14s15;s10w15;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s18;s19;s21;s22;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7735,-2.5312,0;2.8023,-.3946,0;3.965,.8932,0;-1.3589,-3.342,0;-2.1774,-1.5115,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.3586,-3.237,0;-2.7729,-2.3213,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.9439,-4.0479,0;-3.7675,-2.2169,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2762,-2.5834,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1548,-3.7984,0;-2.3795,-1.0542,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;-2.7391,-4.504,0;-4.0613,-2.6214,0;

Duplicates CHEMBL5191942_p0_t1;CHEMBL5191942_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p0_t1.sdf

Formula	C₁₆H₁₄N₃O₃
MW	296.31
InChIKey	GVQHACQOUUNYIT-UUDMISAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.8774
PSA	105.77
MR	91.3814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.86427
PM7_Total_Energy_ev	-3589.71525
PM7_Electronic_Energy_ev	-24552.87761
PM7_Dipole_Debye	9.92572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	-6.415
PM7_COSMO_Area_square_ang	313.08
PM7_COSMO_Volue_cubic_ang	340.06
PM7_Electron_Affinity_ev	6.415
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	5.073
PM7_Global_Hardness_ev	2.5365
PM7_Global_Softness_ev	0.39424403705893946
PM7_Chemical_Potential_ev	-8.9515
PM7_Electronigativity_ev	8.9515
PM7_Back_Donation_Energy_ev	-0.634125
PM7_Electrophilicity_ev	15.795259658978908
OPENEYE_Name	(~{Z})-[4-[(3,4-dihydroxyphenyl)methyl]-5-oxo-imidazol-2-ylidene]-phenyl-ammonium
SMILES	c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc(c(c3)O)O
Canonical_SMILES	O=C1N/C(=[NH]/c2ccccc2)/N=C1Cc1ccc(c(c1)O)O
InChI	1/C16H13N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-7,9,20-21H,8H2,(H,17,19,22)/p+1/fC16H14N3O3/h17,19H/q+1
InChI_3D	1S/C16H14N3O3/c20-13-7-6-10(9-14(13)21)8-12-15(22)19-16(18-12)17-11-4-2-1-3-5-11/h1-7,9,17,20-21H,8H2,(H,19,22)/b17-16+
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,8,9,10,13,11,12,14,15,19,17,18,21,22,20/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;s9s13;d13s15;s14s15;s10w15;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s18;s19;s21;s22;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7735,-2.5312,0;2.8023,-.3946,0;3.965,.8932,0;-1.3589,-3.342,0;-2.1774,-1.5115,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.3586,-3.237,0;-2.7729,-2.3213,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.9439,-4.0479,0;-3.7675,-2.2169,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2762,-2.5834,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1548,-3.7984,0;-2.3795,-1.0542,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;-2.7391,-4.504,0;-4.0613,-2.6214,0;
Duplicates	CHEMBL5191942_p0_t1;CHEMBL5191942_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191942_p0_t1.sdf