CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186657_s0_p7 (2528524)

Formula C₂₁H₁₉FNO₅

MW 384.38

InChIKey OUYGNHONHAWYFO-FGPNTUDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 4.1896

PSA 88.25

MR 108.52

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.05682

PM7_Total_Energy_ev -4957.19508

PM7_Electronic_Energy_ev -39245.45714

PM7_Dipole_Debye 6.00132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.025

PM7_LUMO_Energy_ev -4.279

PM7_COSMO_Area_square_ang 355.9

PM7_COSMO_Volue_cubic_ang 420.69

PM7_Electron_Affinity_ev 4.279

PM7_Ionization_Energy_ev 12.025

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -8.152

PM7_Electronigativity_ev 8.152

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 8.579280144590756

OPENEYE_Name 7-[[(1~{S},3~{S})-3-fluoropiperidin-1-ium-1-yl]methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one

SMILES c1cc(cc2c1c3c(c4c(c(ccc4o3)O)C[NH+]5CCCC(C5)F)c(=O)o2)O

Canonical_SMILES F[C@H]1CCC[N@H+](C1)Cc1c(O)ccc2c1c1c(=O)oc3c(c1o2)ccc(c3)O

InChI 1/C21H18FNO5/c22-11-2-1-7-23(9-11)10-14-15(25)5-6-16-18(14)19-20(27-16)13-4-3-12(24)8-17(13)28-21(19)26/h3-6,8,11,24-25H,1-2,7,9-10H2/p+1/fC21H19FNO5/h23H/q+1

InChI_3D 1S/C21H18FNO5/c22-11-2-1-7-23(9-11)10-14-15(25)5-6-16-18(14)19-20(27-16)13-4-3-12(24)8-17(13)28-21(19)26/h3-6,8,11,24-25H,1-2,7,9-10H2/p+1/t11-/m0/s1

AuxInfo 1/1/N:16,17,3,1,4,2,18,5,19,21,20,12,7,9,13,10,11,6,8,14,15,28,22,26,27,23,24,25/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OOOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;s16;s16;;s17s19;s9;s18s19s21;d15;s10s14;s11s15;s12;s13;s20;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s27;s22;/rC:-1.044,8.6758,0;-3.0734,5.6645,0;-.7096,9.62,0;-3.4211,4.7131,0;.9324,9.0359,0;-1.4279,5.0609,0;-.3963,7.9139,0;-.0887,6.189,0;-1.7718,4.1135,0;-2.0774,5.8388,0;.5934,8.0918,0;.2829,9.8032,0;-2.7654,3.9352,0;-.7391,6.9661,0;.907,6.3645,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;1.5497,5.5983,0;-1.744,6.7918,0;1.2537,7.3164,0;.6191,10.745,0;-3.1048,2.9946,0;1.8525,.6702,0;-1.5357,8.5853,0;-3.3942,6.0479,0;-1.0342,10.0004,0;-3.9135,4.626,0;1.4244,9.1249,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.2953,11.126,0;-2.7824,2.6124,0;.3221,2.3928,0;

Duplicates CHEMBL5186657_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186657_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186657_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186657_s0_p7.sdf

Formula	C₂₁H₁₉FNO₅
MW	384.38
InChIKey	OUYGNHONHAWYFO-FGPNTUDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	4.1896
PSA	88.25
MR	108.52
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.05682
PM7_Total_Energy_ev	-4957.19508
PM7_Electronic_Energy_ev	-39245.45714
PM7_Dipole_Debye	6.00132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.025
PM7_LUMO_Energy_ev	-4.279
PM7_COSMO_Area_square_ang	355.9
PM7_COSMO_Volue_cubic_ang	420.69
PM7_Electron_Affinity_ev	4.279
PM7_Ionization_Energy_ev	12.025
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-8.152
PM7_Electronigativity_ev	8.152
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	8.579280144590756
OPENEYE_Name	7-[[(1~{S},3~{S})-3-fluoropiperidin-1-ium-1-yl]methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(c4c(c(ccc4o3)O)C[NH+]5CCCC(C5)F)c(=O)o2)O
Canonical_SMILES	F[C@H]1CCC[N@H+](C1)Cc1c(O)ccc2c1c1c(=O)oc3c(c1o2)ccc(c3)O
InChI	1/C21H18FNO5/c22-11-2-1-7-23(9-11)10-14-15(25)5-6-16-18(14)19-20(27-16)13-4-3-12(24)8-17(13)28-21(19)26/h3-6,8,11,24-25H,1-2,7,9-10H2/p+1/fC21H19FNO5/h23H/q+1
InChI_3D	1S/C21H18FNO5/c22-11-2-1-7-23(9-11)10-14-15(25)5-6-16-18(14)19-20(27-16)13-4-3-12(24)8-17(13)28-21(19)26/h3-6,8,11,24-25H,1-2,7,9-10H2/p+1/t11-/m0/s1
AuxInfo	1/1/N:16,17,3,1,4,2,18,5,19,21,20,12,7,9,13,10,11,6,8,14,15,28,22,26,27,23,24,25/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OOOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;s16;s16;;s17s19;s9;s18s19s21;d15;s10s14;s11s15;s12;s13;s20;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s27;s22;/rC:-1.044,8.6758,0;-3.0734,5.6645,0;-.7096,9.62,0;-3.4211,4.7131,0;.9324,9.0359,0;-1.4279,5.0609,0;-.3963,7.9139,0;-.0887,6.189,0;-1.7718,4.1135,0;-2.0774,5.8388,0;.5934,8.0918,0;.2829,9.8032,0;-2.7654,3.9352,0;-.7391,6.9661,0;.907,6.3645,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;1.5497,5.5983,0;-1.744,6.7918,0;1.2537,7.3164,0;.6191,10.745,0;-3.1048,2.9946,0;1.8525,.6702,0;-1.5357,8.5853,0;-3.3942,6.0479,0;-1.0342,10.0004,0;-3.9135,4.626,0;1.4244,9.1249,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.2953,11.126,0;-2.7824,2.6124,0;.3221,2.3928,0;
Duplicates	CHEMBL5186657_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186657_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186657_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186657_s0_p7.sdf