CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06875 (6196)

Formula C₁₇H₁₀FNO₂

MW 279.27

InChIKey NSSOSHDCWCMNDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.92878

PSA 64.25

MR 78.103

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.66957

PM7_Total_Energy_ev -3464.37556

PM7_Electronic_Energy_ev -21375.63688

PM7_Dipole_Debye 2.92501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.61

PM7_COSMO_Area_square_ang 293.21

PM7_COSMO_Volue_cubic_ang 317.46

PM7_Electron_Affinity_ev 1.61

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -5.356

PM7_Electronigativity_ev 5.356

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 3.8289823812066204

OPENEYE_Name 3-(3-fluoro-4-hydroxy-phenyl)-7-hydroxy-naphthalene-1-carbonitrile

SMILES C(#N)c1cc(cc2c1cc(cc2)O)c3ccc(c(c3)F)O

Canonical_SMILES N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O

InChI 1/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

InChI_3D 1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

AuxInfo 1/0/N:2,3,4,5,7,6,9,8,1,13,11,14,10,15,12,17,16,21,18,19,20/rA:31nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;;d2;d3;;;;;s1d6;s2s7;s8s10d11;s3d9;s6d7s13;s4d8;s5;s9d16;t1;s15;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;/rC:.8679,2.5135,0;2.6038,-.4989,0;-.8653,-1.5013,0;3.4748,.0022,0;-1.7285,-2.0063,0;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7373,-.0011,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;-.8653,-.5012,0;;3.4735,1.0079,0;-2.6005,-1.5062,0;-2.6093,-.5011,0;.8679,3.5135,0;4.3394,1.5081,0;-3.4636,-2.0112,0;-3.4767,-.0036,0;2.6037,-.9989,0;-.4316,-1.75,0;3.9078,-.2479,0;-1.7263,-2.5063,0;-.4337,1.2544,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7372,.4989,0;4.3393,2.0081,0;-3.4607,-2.5112,0;

Duplicates DB06875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06875.sdf

Formula	C₁₇H₁₀FNO₂
MW	279.27
InChIKey	NSSOSHDCWCMNDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.92878
PSA	64.25
MR	78.103
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.66957
PM7_Total_Energy_ev	-3464.37556
PM7_Electronic_Energy_ev	-21375.63688
PM7_Dipole_Debye	2.92501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.61
PM7_COSMO_Area_square_ang	293.21
PM7_COSMO_Volue_cubic_ang	317.46
PM7_Electron_Affinity_ev	1.61
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-5.356
PM7_Electronigativity_ev	5.356
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	3.8289823812066204
OPENEYE_Name	3-(3-fluoro-4-hydroxy-phenyl)-7-hydroxy-naphthalene-1-carbonitrile
SMILES	C(#N)c1cc(cc2c1cc(cc2)O)c3ccc(c(c3)F)O
Canonical_SMILES	N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O
InChI	1/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
InChI_3D	1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
AuxInfo	1/0/N:2,3,4,5,7,6,9,8,1,13,11,14,10,15,12,17,16,21,18,19,20/rA:31nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHH/rB:;;d2;d3;;;;;s1d6;s2s7;s8s10d11;s3d9;s6d7s13;s4d8;s5;s9d16;t1;s15;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;/rC:.8679,2.5135,0;2.6038,-.4989,0;-.8653,-1.5013,0;3.4748,.0022,0;-1.7285,-2.0063,0;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7373,-.0011,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;-.8653,-.5012,0;;3.4735,1.0079,0;-2.6005,-1.5062,0;-2.6093,-.5011,0;.8679,3.5135,0;4.3394,1.5081,0;-3.4636,-2.0112,0;-3.4767,-.0036,0;2.6037,-.9989,0;-.4316,-1.75,0;3.9078,-.2479,0;-1.7263,-2.5063,0;-.4337,1.2544,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7372,.4989,0;4.3393,2.0081,0;-3.4607,-2.5112,0;
Duplicates	DB06875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06875.sdf