CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04716 (5044)

Formula C₁₈H₁₆FN₃O

MW 309.34

InChIKey VNDWQCSOSCCWIP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.9942

PSA 61.54

MR 90.9544

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.6818

PM7_Total_Energy_ev -3746.63461

PM7_Electronic_Energy_ev -27202.77151

PM7_Dipole_Debye 5.82699

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 315.01

PM7_COSMO_Volue_cubic_ang 354.79

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.123750520833333

OPENEYE_Name 4-~{tert}-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

SMILES c1cc(cc2c1c3c(c4c2c(=O)[nH]cc4)nc([nH]3)C(C)(C)C)F

Canonical_SMILES Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C

InChI 1/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)/f/h20-21H

InChI_3D 1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

AuxInfo 1/1/N:15,16,17,2,1,12,13,3,10,4,7,5,6,9,8,14,11,18,23,21,20,19,22/E:(1,2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s5;d6;s7;s4d8;s2d3;;s7;d12;s6;;;;s11s15s16s17;s8d11;s9s11;s13s14;d14;s10;s1;s2;s3;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:.88,1.516,0;.0016,1.0152,0;.8719,-.5045,0;1.751,1.0068,0;1.7445,-.0045,0;2.6286,-.506,0;3.5001,-.0049,0;3.5,1.0035,0;2.6236,1.5132,0;;4.38,2.5278,0;4.367,-.5035,0;4.3708,-1.505,0;2.628,-1.5092,0;4.38,3.942,0;5.7942,2.5278,0;5.7942,3.942,0;5.0871,3.2349,0;4.38,1.5116,0;2.62,2.5278,0;3.4983,-2.0124,0;1.7617,-2.0087,0;-.8667,-.4989,0;.8827,2.016,0;-.4305,1.2667,0;.8708,-1.0045,0;4.7993,-.2523,0;4.8047,-1.7535,0;4.0264,3.5885,0;4.7336,4.2956,0;4.0264,4.2956,0;6.1478,2.8814,0;5.4407,2.1742,0;6.1478,2.1742,0;5.4407,4.2956,0;6.1478,3.5885,0;6.1478,4.2956,0;2.2658,2.8807,0;3.4989,-2.5124,0;

Duplicates DB04716

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04716.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04716.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04716.sdf

Formula	C₁₈H₁₆FN₃O
MW	309.34
InChIKey	VNDWQCSOSCCWIP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.9942
PSA	61.54
MR	90.9544
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.6818
PM7_Total_Energy_ev	-3746.63461
PM7_Electronic_Energy_ev	-27202.77151
PM7_Dipole_Debye	5.82699
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	315.01
PM7_COSMO_Volue_cubic_ang	354.79
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.123750520833333
OPENEYE_Name	4-~{tert}-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILES	c1cc(cc2c1c3c(c4c2c(=O)[nH]cc4)nc([nH]3)C(C)(C)C)F
Canonical_SMILES	Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C
InChI	1/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)/f/h20-21H
InChI_3D	1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
AuxInfo	1/1/N:15,16,17,2,1,12,13,3,10,4,7,5,6,9,8,14,11,18,23,21,20,19,22/E:(1,2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s5;d6;s7;s4d8;s2d3;;s7;d12;s6;;;;s11s15s16s17;s8d11;s9s11;s13s14;d14;s10;s1;s2;s3;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:.88,1.516,0;.0016,1.0152,0;.8719,-.5045,0;1.751,1.0068,0;1.7445,-.0045,0;2.6286,-.506,0;3.5001,-.0049,0;3.5,1.0035,0;2.6236,1.5132,0;;4.38,2.5278,0;4.367,-.5035,0;4.3708,-1.505,0;2.628,-1.5092,0;4.38,3.942,0;5.7942,2.5278,0;5.7942,3.942,0;5.0871,3.2349,0;4.38,1.5116,0;2.62,2.5278,0;3.4983,-2.0124,0;1.7617,-2.0087,0;-.8667,-.4989,0;.8827,2.016,0;-.4305,1.2667,0;.8708,-1.0045,0;4.7993,-.2523,0;4.8047,-1.7535,0;4.0264,3.5885,0;4.7336,4.2956,0;4.0264,4.2956,0;6.1478,2.8814,0;5.4407,2.1742,0;6.1478,2.1742,0;5.4407,4.2956,0;6.1478,3.5885,0;6.1478,4.2956,0;2.2658,2.8807,0;3.4989,-2.5124,0;
Duplicates	DB04716
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04716.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04716.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04716.sdf