CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14904 (12111)

Formula C₁₅H₁₅FIN₃O₃

MW 431.21

InChIKey VIUAUNHCRHHYNE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.1158

PSA 94.48

MR 91.3895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.60193

PM7_Total_Energy_ev -4177.80818

PM7_Electronic_Energy_ev -30188.65052

PM7_Dipole_Debye 4.22133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 325.09

PM7_COSMO_Volue_cubic_ang 387.48

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.2100096064353143

OPENEYE_Name ~{N}-[(2~{S})-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide

SMILES c1cc(cc(c1Nc2cnccc2C(=O)NCC(CO)O)F)I

Canonical_SMILES OC[C@H](CNC(=O)c1ccncc1Nc1ccc(cc1F)I)O

InChI 1/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/f/h19H

InChI_3D 1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

AuxInfo 1/1/N:2,1,3,5,4,13,6,14,11,15,7,10,8,9,12,22,23,16,18,17,20,21,19/F:m/rA:38cCCCCCCCCCCCCCCCNNNOOOFIHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;s1;s6d7;s4d8;s2d4;s7;;;s13s14;s5d6;s8s9;s12s13;d12;s14;s15;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s17;s18;s20;s21;/rC:3.2482,1.8691,0;4.1194,2.3704,0;-.8675,.4975,0;4.9847,.8666,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2496,.869,0;.8675,.4975,0;4.1135,.3653,0;4.9921,1.8717,0;0,-1,0;-.866,-2.5,0;-.866,-4.5,0;-.866,-3.5,0;0,2.0104,0;1.7328,-.0038,0;-.866,-1.5,0;.866,-1.5,0;-.866,-5.5,0;-1.866,-3.5,0;4.1106,-.6347,0;5.8589,2.3705,0;2.8151,2.1191,0;4.1187,2.8704,0;-1.3001,.2469,0;5.4166,.6147,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,-2.5,0;-1.366,-2.5,0;-1.366,-4.5,0;-.366,-4.5,0;-.366,-3.5,0;1.7321,-.5038,0;-1.299,-1.25,0;-1.299,-5.75,0;-2.116,-3.067,0;

Duplicates DB14904

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14904.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14904.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14904.sdf

Formula	C₁₅H₁₅FIN₃O₃
MW	431.21
InChIKey	VIUAUNHCRHHYNE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.1158
PSA	94.48
MR	91.3895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.60193
PM7_Total_Energy_ev	-4177.80818
PM7_Electronic_Energy_ev	-30188.65052
PM7_Dipole_Debye	4.22133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	325.09
PM7_COSMO_Volue_cubic_ang	387.48
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.2100096064353143
OPENEYE_Name	~{N}-[(2~{S})-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide
SMILES	c1cc(cc(c1Nc2cnccc2C(=O)NCC(CO)O)F)I
Canonical_SMILES	OC[C@H](CNC(=O)c1ccncc1Nc1ccc(cc1F)I)O
InChI	1/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/f/h19H
InChI_3D	1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
AuxInfo	1/1/N:2,1,3,5,4,13,6,14,11,15,7,10,8,9,12,22,23,16,18,17,20,21,19/F:m/rA:38cCCCCCCCCCCCCCCCNNNOOOFIHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;s1;s6d7;s4d8;s2d4;s7;;;s13s14;s5d6;s8s9;s12s13;d12;s14;s15;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s17;s18;s20;s21;/rC:3.2482,1.8691,0;4.1194,2.3704,0;-.8675,.4975,0;4.9847,.8666,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2496,.869,0;.8675,.4975,0;4.1135,.3653,0;4.9921,1.8717,0;0,-1,0;-.866,-2.5,0;-.866,-4.5,0;-.866,-3.5,0;0,2.0104,0;1.7328,-.0038,0;-.866,-1.5,0;.866,-1.5,0;-.866,-5.5,0;-1.866,-3.5,0;4.1106,-.6347,0;5.8589,2.3705,0;2.8151,2.1191,0;4.1187,2.8704,0;-1.3001,.2469,0;5.4166,.6147,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,-2.5,0;-1.366,-2.5,0;-1.366,-4.5,0;-.366,-4.5,0;-.366,-3.5,0;1.7321,-.5038,0;-1.299,-1.25,0;-1.299,-5.75,0;-2.116,-3.067,0;
Duplicates	DB14904
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14904.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14904.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14904.sdf