CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08130_p0 (7684)

Formula C₁₆H₁₃F₃IN₅O

MW 475.22

InChIKey FPDWDLAITHFTTP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.719

PSA 89

MR 98.6888

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.00785

PM7_Total_Energy_ev -4984.67156

PM7_Electronic_Energy_ev -33759.82598

PM7_Dipole_Debye 8.73754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 379.18

PM7_COSMO_Volue_cubic_ang 412.53

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 3.30083851040067

OPENEYE_Name ~{N}'-[5-[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine

SMILES c1cc(c(c(c1c2nnc(o2)NCCN)Nc3ccc(cc3F)I)F)F

Canonical_SMILES NCCNc1nnc(o1)c1ccc(c(c1Nc1ccc(cc1F)I)F)F

InChI 1/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)/f/h22H

InChI_3D 1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)

AuxInfo 1/1/N:4,1,3,2,15,16,5,12,6,9,10,7,11,8,13,14,23,24,25,26,19,21,20,17,18,22/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOFFFIHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;;s15;d13;d14s17;s15;s7s8;s14s16;s13s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s19;s20;s21;/rC:1.1622,1.2853,0;2.4132,-4.2273,0;2.1124,1.5971,0;3.1583,-4.9021,0;4.323,-3.6161,0;.9515,.3077,0;2.6268,-3.2503,0;1.6985,-.3649,0;2.8594,.9245,0;3.5779,-2.9413,0;2.6563,-.0599,0;4.1169,-4.5999,0;;-1.6198,0,0;-2.9876,2.2647,0;-2.7793,1.2867,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1959,3.2428,0;1.3297,-2.0756,0;-2.571,.3086,0;-.8125,.5908,0;3.8095,1.2364,0;3.7872,-1.9635,0;3.3995,-.729,0;4.8581,-5.2712,0;.7906,1.6198,0;1.937,-4.3797,0;2.2156,2.0863,0;3.0515,-5.3905,0;4.7985,-3.4615,0;-2.4986,2.3689,0;-3.4766,2.1606,0;-3.2683,1.1825,0;-2.2903,1.3908,0;-2.8245,3.5775,0;-3.6715,3.3971,0;.8537,-2.2287,0;-2.9424,-.0261,0;

Duplicates DB08130_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p0.sdf

Formula	C₁₆H₁₃F₃IN₅O
MW	475.22
InChIKey	FPDWDLAITHFTTP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.719
PSA	89
MR	98.6888
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.00785
PM7_Total_Energy_ev	-4984.67156
PM7_Electronic_Energy_ev	-33759.82598
PM7_Dipole_Debye	8.73754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	379.18
PM7_COSMO_Volue_cubic_ang	412.53
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	3.30083851040067
OPENEYE_Name	~{N}'-[5-[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine
SMILES	c1cc(c(c(c1c2nnc(o2)NCCN)Nc3ccc(cc3F)I)F)F
Canonical_SMILES	NCCNc1nnc(o1)c1ccc(c(c1Nc1ccc(cc1F)I)F)F
InChI	1/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)/f/h22H
InChI_3D	1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
AuxInfo	1/1/N:4,1,3,2,15,16,5,12,6,9,10,7,11,8,13,14,23,24,25,26,19,21,20,17,18,22/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOFFFIHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;;s15;d13;d14s17;s15;s7s8;s14s16;s13s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s19;s20;s21;/rC:1.1622,1.2853,0;2.4132,-4.2273,0;2.1124,1.5971,0;3.1583,-4.9021,0;4.323,-3.6161,0;.9515,.3077,0;2.6268,-3.2503,0;1.6985,-.3649,0;2.8594,.9245,0;3.5779,-2.9413,0;2.6563,-.0599,0;4.1169,-4.5999,0;;-1.6198,0,0;-2.9876,2.2647,0;-2.7793,1.2867,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1959,3.2428,0;1.3297,-2.0756,0;-2.571,.3086,0;-.8125,.5908,0;3.8095,1.2364,0;3.7872,-1.9635,0;3.3995,-.729,0;4.8581,-5.2712,0;.7906,1.6198,0;1.937,-4.3797,0;2.2156,2.0863,0;3.0515,-5.3905,0;4.7985,-3.4615,0;-2.4986,2.3689,0;-3.4766,2.1606,0;-3.2683,1.1825,0;-2.2903,1.3908,0;-2.8245,3.5775,0;-3.6715,3.3971,0;.8537,-2.2287,0;-2.9424,-.0261,0;
Duplicates	DB08130_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p0.sdf