CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106622_p7 (6999)

Formula C₁₉H₂₁FNO₂

MW 314.38

InChIKey TVIUJNLDORXPPC-VRNVVIMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.9213

PSA 44.9

MR 93.5537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.08349

PM7_Total_Energy_ev -3853.51523

PM7_Electronic_Energy_ev -29196.96062

PM7_Dipole_Debye 11.9657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.671

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 324

PM7_COSMO_Volue_cubic_ang 368.64

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 11.671

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -7.719

PM7_Electronigativity_ev 7.719

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 7.5383300860323885

OPENEYE_Name (6~{R},6~{a}~{R})-2-fluoro-6-propyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10,11-diol

SMILES c1cc(c(c-2c1CC3c4c2cc(cc4CC[NH+]3CCC)F)O)O

Canonical_SMILES CCC[N@@H+]1CCc2c3[C@H]1Cc1ccc(c(c1c3cc(c2)F)O)O

InChI 1/C19H20FNO2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9H2,1H3/p+1/fC19H21FNO2/h21H/q+1

InChI_3D 1S/C19H20FNO2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9H2,1H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:17,18,1,2,14,19,15,4,13,3,7,8,12,5,16,10,9,6,11,23,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s2;s6d10;s3d4;s7;s8;s14;s9s13;;s17;s18;s15s16s19;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s20;/rC:.8749,-.5054,0;;2.604,2.5267,0;4.3484,2.5419,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;3.473,3.0368,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;1.9842,-3.3774,0;2.6228,-2.6079,0;3.2613,-1.8383,0;4.3788,-.4915,0;-.8648,1.5124,0;.8697,2.5179,0;3.4649,4.0368,0;.876,-1.0054,0;-.4332,-.2496,0;2.1684,2.7721,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.369,-3.6967,0;1.5995,-3.0582,0;1.665,-3.7622,0;2.238,-2.2886,0;3.0076,-2.9271,0;2.8766,-1.519,0;3.6461,-2.1575,0;-1.2977,1.2622,0;.4359,2.7666,0;4.7023,-.8728,0;

Duplicates CHEMBL106622_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p7.sdf

Formula	C₁₉H₂₁FNO₂
MW	314.38
InChIKey	TVIUJNLDORXPPC-VRNVVIMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.9213
PSA	44.9
MR	93.5537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.08349
PM7_Total_Energy_ev	-3853.51523
PM7_Electronic_Energy_ev	-29196.96062
PM7_Dipole_Debye	11.9657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.671
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	324
PM7_COSMO_Volue_cubic_ang	368.64
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	11.671
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-7.719
PM7_Electronigativity_ev	7.719
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	7.5383300860323885
OPENEYE_Name	(6~{R},6~{a}~{R})-2-fluoro-6-propyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10,11-diol
SMILES	c1cc(c(c-2c1CC3c4c2cc(cc4CC[NH+]3CCC)F)O)O
Canonical_SMILES	CCC[N@@H+]1CCc2c3[C@H]1Cc1ccc(c(c1c3cc(c2)F)O)O
InChI	1/C19H20FNO2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9H2,1H3/p+1/fC19H21FNO2/h21H/q+1
InChI_3D	1S/C19H20FNO2/c1-2-6-21-7-5-12-8-13(20)10-14-17(12)15(21)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,22-23H,2,5-7,9H2,1H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:17,18,1,2,14,19,15,4,13,3,7,8,12,5,16,10,9,6,11,23,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s2;s6d10;s3d4;s7;s8;s14;s9s13;;s17;s18;s15s16s19;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s20;/rC:.8749,-.5054,0;;2.604,2.5267,0;4.3484,2.5419,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;3.473,3.0368,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;1.9842,-3.3774,0;2.6228,-2.6079,0;3.2613,-1.8383,0;4.3788,-.4915,0;-.8648,1.5124,0;.8697,2.5179,0;3.4649,4.0368,0;.876,-1.0054,0;-.4332,-.2496,0;2.1684,2.7721,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.369,-3.6967,0;1.5995,-3.0582,0;1.665,-3.7622,0;2.238,-2.2886,0;3.0076,-2.9271,0;2.8766,-1.519,0;3.6461,-2.1575,0;-1.2977,1.2622,0;.4359,2.7666,0;4.7023,-.8728,0;
Duplicates	CHEMBL106622_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p7.sdf