CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199580 (2542559)

Formula C₂₀H₁₅F₂NO₅

MW 387.34

InChIKey IUGSFLUODWDPIN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.8825

PSA 87.05

MR 102.839

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.22453

PM7_Total_Energy_ev -5251.8535

PM7_Electronic_Energy_ev -38913.8345

PM7_Dipole_Debye 8.32492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 350.83

PM7_COSMO_Volue_cubic_ang 407.11

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.51036872909699

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

SMILES c1cc(cc2c1c3c(c4c(c(ccc4o3)O)CN5CCC(C5)(F)F)c(=O)o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(CN1CCC(C1)(F)F)c(cc2)O

InChI 1/C20H15F2NO5/c21-20(22)5-6-23(9-20)8-12-13(25)3-4-14-16(12)17-18(27-14)11-2-1-10(24)7-15(11)28-19(17)26/h1-4,7,24-25H,5-6,8-9H2

InChI_3D 1S/C20H15F2NO5/c21-20(22)5-6-23(9-20)8-12-13(25)3-4-14-16(12)17-18(27-14)11-2-1-10(24)7-15(11)28-19(17)26/h1-4,7,24-25H,5-6,8-9H2

AuxInfo 1/0/N:3,1,4,2,16,17,5,20,18,12,7,9,13,10,11,6,8,14,15,19,27,28,21,25,26,22,23,24/E:(21,22)/rA:43cCCCCCCCCCCCCCCCCCCCCNOOOOOFFHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;s16;;s16s18;s9;s17s18s20;d15;s10s14;s11s15;s12;s13;s19;s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s20;s20;s25;s26;/rC:3.9892,6.5682,0;.4985,5.5673,0;4.8525,7.0761,0;-.3797,5.0624,0;5.7342,5.5728,0;1.3703,4.0469,0;3.9952,5.5682,0;3.1214,4.0495,0;.4977,3.5426,0;1.3733,5.0603,0;4.8674,5.0678,0;5.7303,6.5781,0;-.3778,4.045,0;3.1231,5.0629,0;3.9967,3.5435,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;3.9961,2.5435,0;2.2415,5.5757,0;4.8744,4.0494,0;6.5934,7.0831,0;-1.2427,3.5431,0;1.9793,-.2095,0;.8962,-.9944,0;3.5544,6.8151,0;.4994,6.0673,0;4.8485,7.5761,0;-.8127,5.3124,0;6.1682,5.3245,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;6.5906,7.5831,0;-1.2415,3.0431,0;

Duplicates CHEMBL5199580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.sdf

Formula	C₂₀H₁₅F₂NO₅
MW	387.34
InChIKey	IUGSFLUODWDPIN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.8825
PSA	87.05
MR	102.839
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.22453
PM7_Total_Energy_ev	-5251.8535
PM7_Electronic_Energy_ev	-38913.8345
PM7_Dipole_Debye	8.32492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	350.83
PM7_COSMO_Volue_cubic_ang	407.11
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.51036872909699
OPENEYE_Name	7-[[(1~{S})-3,3-difluoropyrrolidin-1-yl]methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(c4c(c(ccc4o3)O)CN5CCC(C5)(F)F)c(=O)o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(CN1CCC(C1)(F)F)c(cc2)O
InChI	1/C20H15F2NO5/c21-20(22)5-6-23(9-20)8-12-13(25)3-4-14-16(12)17-18(27-14)11-2-1-10(24)7-15(11)28-19(17)26/h1-4,7,24-25H,5-6,8-9H2
InChI_3D	1S/C20H15F2NO5/c21-20(22)5-6-23(9-20)8-12-13(25)3-4-14-16(12)17-18(27-14)11-2-1-10(24)7-15(11)28-19(17)26/h1-4,7,24-25H,5-6,8-9H2
AuxInfo	1/0/N:3,1,4,2,16,17,5,20,18,12,7,9,13,10,11,6,8,14,15,19,27,28,21,25,26,22,23,24/E:(21,22)/rA:43cCCCCCCCCCCCCCCCCCCCCNOOOOOFFHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;s16;;s16s18;s9;s17s18s20;d15;s10s14;s11s15;s12;s13;s19;s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s20;s20;s25;s26;/rC:3.9892,6.5682,0;.4985,5.5673,0;4.8525,7.0761,0;-.3797,5.0624,0;5.7342,5.5728,0;1.3703,4.0469,0;3.9952,5.5682,0;3.1214,4.0495,0;.4977,3.5426,0;1.3733,5.0603,0;4.8674,5.0678,0;5.7303,6.5781,0;-.3778,4.045,0;3.1231,5.0629,0;3.9967,3.5435,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;3.9961,2.5435,0;2.2415,5.5757,0;4.8744,4.0494,0;6.5934,7.0831,0;-1.2427,3.5431,0;1.9793,-.2095,0;.8962,-.9944,0;3.5544,6.8151,0;.4994,6.0673,0;4.8485,7.5761,0;-.8127,5.3124,0;6.1682,5.3245,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;6.5906,7.5831,0;-1.2415,3.0431,0;
Duplicates	CHEMBL5199580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.sdf