CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106622_p0 (6998)

Formula C₁₉H₂₀FNO₂

MW 313.37

InChIKey TVIUJNLDORXPPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.7071

PSA 43.7

MR 92.591

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.02027

PM7_Total_Energy_ev -3846.0582

PM7_Electronic_Energy_ev -28759.72721

PM7_Dipole_Debye 4.74136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 323.02

PM7_COSMO_Volue_cubic_ang 364.29

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.7711812813609105

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

SMILES c1cc(c(c-2c1CC3c4c2cc(cc4CCN3CCC)F)O)O

Canonical_SMILES CCCN1CCc2c3[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

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/t15-/m1/s1

AuxInfo 1/0/N:17,18,1,2,14,19,15,4,13,3,7,8,12,5,16,10,9,6,11,23,20,21,22/rA:43cCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/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;/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;4.3953,-3.4915,0;4.3898,-2.4915,0;4.3843,-1.4915,0;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;3.8953,-3.4942,0;4.8953,-3.4887,0;4.398,-3.9914,0;4.8898,-2.4887,0;3.8898,-2.4942,0;3.8843,-1.4942,0;4.8843,-1.4887,0;-1.2977,1.2622,0;.4359,2.7666,0;

Duplicates CHEMBL106622_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p0.sdf

Formula	C₁₉H₂₀FNO₂
MW	313.37
InChIKey	TVIUJNLDORXPPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.7071
PSA	43.7
MR	92.591
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.02027
PM7_Total_Energy_ev	-3846.0582
PM7_Electronic_Energy_ev	-28759.72721
PM7_Dipole_Debye	4.74136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	323.02
PM7_COSMO_Volue_cubic_ang	364.29
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.7711812813609105
OPENEYE_Name	(6~{R},6~{a}~{R})-2-fluoro-6-propyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol
SMILES	c1cc(c(c-2c1CC3c4c2cc(cc4CCN3CCC)F)O)O
Canonical_SMILES	CCCN1CCc2c3[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
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/t15-/m1/s1
AuxInfo	1/0/N:17,18,1,2,14,19,15,4,13,3,7,8,12,5,16,10,9,6,11,23,20,21,22/rA:43cCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/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;/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;4.3953,-3.4915,0;4.3898,-2.4915,0;4.3843,-1.4915,0;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;3.8953,-3.4942,0;4.8953,-3.4887,0;4.398,-3.9914,0;4.8898,-2.4887,0;3.8898,-2.4942,0;3.8843,-1.4942,0;4.8843,-1.4887,0;-1.2977,1.2622,0;.4359,2.7666,0;
Duplicates	CHEMBL106622_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106622_p0.sdf