CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185505_p7 (2527294)

Formula C₁₈H₁₇FN₃O

MW 310.35

InChIKey MBQMADCWKNHGCW-JPUHIQJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.0741

PSA 49.82

MR 89.0259

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.37647

PM7_Total_Energy_ev -3752.92617

PM7_Electronic_Energy_ev -26323.28665

PM7_Dipole_Debye 3.88991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.528

PM7_LUMO_Energy_ev -4.264

PM7_COSMO_Area_square_ang 331.33

PM7_COSMO_Volue_cubic_ang 369.9

PM7_Electron_Affinity_ev 4.264

PM7_Ionization_Energy_ev 12.528

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -8.396

PM7_Electronigativity_ev 8.396

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 8.530108422071637

OPENEYE_Name 4-fluoro-~{N}-[1-methyl-5-(o-tolyl)imidazol-3-ium-2-yl]benzamide

SMILES c1ccc(c(c1)c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F)C

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccccc1C

InChI 1/C18H16FN3O/c1-12-5-3-4-6-15(12)16-11-20-18(22(16)2)21-17(23)13-7-9-14(19)10-8-13/h3-11H,1-2H3,(H,20,21,23)/p+1/fC18H17FN3O/h20-21H/q+1

InChI_3D 1S/C18H17FN3O/c1-12-5-3-4-6-15(12)16-11-20-18(22(16)2)21-17(23)13-7-9-14(19)10-8-13/h3-11,20H,1-2H3,(H,21,23)

AuxInfo 1/1/N:17,18,2,1,6,3,4,5,7,8,9,12,11,13,10,14,16,15,23,19,21,20,22/E:(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+NNOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;s11;s12;;s9d15;s14s15s18;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;s19;/rC:-2.4153,2.553,0;-3.1622,1.8879,0;-1.4641,2.2443,0;4.6986,.225,0;4.1647,1.8758,0;-2.9557,.9042,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-2.0024,.5855,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-1.797,-.3932,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;6.8226,1.8238,0;-2.518,3.0424,0;-3.6371,2.0444,0;-1.0922,2.5785,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3291,.5717,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-2.2863,-.4959,0;-1.3077,-.2905,0;-1.6943,-.8825,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5185505_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185505_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185505_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185505_p7.sdf

Formula	C₁₈H₁₇FN₃O
MW	310.35
InChIKey	MBQMADCWKNHGCW-JPUHIQJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.0741
PSA	49.82
MR	89.0259
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.37647
PM7_Total_Energy_ev	-3752.92617
PM7_Electronic_Energy_ev	-26323.28665
PM7_Dipole_Debye	3.88991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.528
PM7_LUMO_Energy_ev	-4.264
PM7_COSMO_Area_square_ang	331.33
PM7_COSMO_Volue_cubic_ang	369.9
PM7_Electron_Affinity_ev	4.264
PM7_Ionization_Energy_ev	12.528
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-8.396
PM7_Electronigativity_ev	8.396
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	8.530108422071637
OPENEYE_Name	4-fluoro-~{N}-[1-methyl-5-(o-tolyl)imidazol-3-ium-2-yl]benzamide
SMILES	c1ccc(c(c1)c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F)C
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccccc1C
InChI	1/C18H16FN3O/c1-12-5-3-4-6-15(12)16-11-20-18(22(16)2)21-17(23)13-7-9-14(19)10-8-13/h3-11H,1-2H3,(H,20,21,23)/p+1/fC18H17FN3O/h20-21H/q+1
InChI_3D	1S/C18H17FN3O/c1-12-5-3-4-6-15(12)16-11-20-18(22(16)2)21-17(23)13-7-9-14(19)10-8-13/h3-11,20H,1-2H3,(H,21,23)
AuxInfo	1/1/N:17,18,2,1,6,3,4,5,7,8,9,12,11,13,10,14,16,15,23,19,21,20,22/E:(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+NNOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;s11;s12;;s9d15;s14s15s18;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;s19;/rC:-2.4153,2.553,0;-3.1622,1.8879,0;-1.4641,2.2443,0;4.6986,.225,0;4.1647,1.8758,0;-2.9557,.9042,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-2.0024,.5855,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-1.797,-.3932,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;6.8226,1.8238,0;-2.518,3.0424,0;-3.6371,2.0444,0;-1.0922,2.5785,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3291,.5717,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-2.2863,-.4959,0;-1.3077,-.2905,0;-1.6943,-.8825,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5185505_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185505_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185505_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185505_p7.sdf