CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04797 (5128)

Formula C₁₈H₁₅FN₄O

MW 322.34

InChIKey OVCXRBARSPBVMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.3138

PSA 56.22

MR 88.458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.78745

PM7_Total_Energy_ev -3916.60379

PM7_Electronic_Energy_ev -28114.02684

PM7_Dipole_Debye 5.55586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 330.87

PM7_COSMO_Volue_cubic_ang 373.09

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.6459977511719246

OPENEYE_Name 4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole

SMILES c1cc(ccc1c2c(ocn2)c3ccc4nnc(n4c3)C(C)C)F

Canonical_SMILES Fc1ccc(cc1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C

InChI 1/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3

InChI_3D 1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3

AuxInfo 1/0/N:16,17,1,2,13,3,4,12,14,5,18,6,15,7,10,8,9,11,24,19,20,21,22,23/E:(1,2)(3,4)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d8;;;s10;d12;;s9s13d14;;;s11s16s17;d5s8;d10;d11s20;s10s11s14;s5s9;s7;s1;s2;s3;s4;s5;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:-3.0851,-.933,0;-1.3864,-1.2859,0;-3.2895,-1.9172,0;-1.5908,-2.2701,0;-1.9552,2.7033,0;-2.1345,-.6223,0;-2.5434,-2.5907,0;-1.7786,1.0911,0;-.8675,1.5033,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;2.0518,2.5769,0;3.9539,1.9588,0;3.0029,2.2678,0;-2.4511,1.8331,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;-.9719,2.4981,0;-2.7468,-3.5698,0;-3.4577,-.5996,0;-.9118,-1.1285,0;-3.7648,-2.0725,0;-1.2167,-2.6018,0;-2.1606,3.1591,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;3.1574,2.7434,0;

Duplicates DB04797

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04797.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04797.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04797.sdf

Formula	C₁₈H₁₅FN₄O
MW	322.34
InChIKey	OVCXRBARSPBVMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.3138
PSA	56.22
MR	88.458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.78745
PM7_Total_Energy_ev	-3916.60379
PM7_Electronic_Energy_ev	-28114.02684
PM7_Dipole_Debye	5.55586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	330.87
PM7_COSMO_Volue_cubic_ang	373.09
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.6459977511719246
OPENEYE_Name	4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole
SMILES	c1cc(ccc1c2c(ocn2)c3ccc4nnc(n4c3)C(C)C)F
Canonical_SMILES	Fc1ccc(cc1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C
InChI	1/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3
InChI_3D	1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3
AuxInfo	1/0/N:16,17,1,2,13,3,4,12,14,5,18,6,15,7,10,8,9,11,24,19,20,21,22,23/E:(1,2)(3,4)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d8;;;s10;d12;;s9s13d14;;;s11s16s17;d5s8;d10;d11s20;s10s11s14;s5s9;s7;s1;s2;s3;s4;s5;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:-3.0851,-.933,0;-1.3864,-1.2859,0;-3.2895,-1.9172,0;-1.5908,-2.2701,0;-1.9552,2.7033,0;-2.1345,-.6223,0;-2.5434,-2.5907,0;-1.7786,1.0911,0;-.8675,1.5033,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;2.0518,2.5769,0;3.9539,1.9588,0;3.0029,2.2678,0;-2.4511,1.8331,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;-.9719,2.4981,0;-2.7468,-3.5698,0;-3.4577,-.5996,0;-.9118,-1.1285,0;-3.7648,-2.0725,0;-1.2167,-2.6018,0;-2.1606,3.1591,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;3.1574,2.7434,0;
Duplicates	DB04797
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04797.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04797.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04797.sdf