CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191879 (2534223)

Formula C₂₁H₁₇F₂NO₅

MW 401.37

InChIKey RZOAZGZYJCRNSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

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 2.72

logP 4.2726

PSA 87.05

MR 107.646

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.14372

PM7_Total_Energy_ev -5401.86382

PM7_Electronic_Energy_ev -41738.27576

PM7_Dipole_Debye 7.89167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 361.35

PM7_COSMO_Volue_cubic_ang 430.35

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 3.3892462651093305

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

SMILES c1cc(cc2c1c3c(c4c(c(ccc4o3)O)CN5CCCC(C5)(F)F)c(=O)o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(CN1CCCC(C1)(F)F)c(cc2)O

InChI 1/C21H17F2NO5/c22-21(23)6-1-7-24(10-21)9-13-14(26)4-5-15-17(13)18-19(28-15)12-3-2-11(25)8-16(12)29-20(18)27/h2-5,8,25-26H,1,6-7,9-10H2

InChI_3D 1S/C21H17F2NO5/c22-21(23)6-1-7-24(10-21)9-13-14(26)4-5-15-17(13)18-19(28-15)12-3-2-11(25)8-16(12)29-20(18)27/h2-5,8,25-26H,1,6-7,9-10H2

AuxInfo 1/0/N:16,3,1,4,2,17,18,5,21,19,12,7,9,13,10,11,6,8,14,15,20,28,29,22,26,27,23,24,25/E:(22,23)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOOOOOFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;s16;s16;;s17s19;s9;s18s19s21;d15;s10s14;s11s15;s12;s13;s20;s20;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s26;s27;/rC:3.4961,7.0306,0;.0039,6.0351,0;4.3601,7.5373,0;-.8751,5.5315,0;5.2396,6.0326,0;.8734,4.5134,0;3.5006,6.0306,0;2.6245,4.5133,0;0,4.0104,0;.8779,5.5267,0;4.372,5.529,0;5.2372,7.0379,0;-.8747,4.5141,0;2.6277,5.5267,0;3.499,4.0059,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;0,2.0104,0;3.4969,3.0059,0;1.7469,6.0408,0;4.3775,4.5106,0;6.1011,7.5416,0;-1.7404,4.0135,0;1.8525,.6702,0;1.2077,-.4429,0;3.0617,7.2782,0;.0055,6.5351,0;4.3569,8.0373,0;-1.3077,5.7822,0;5.6732,5.7837,0;-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;.5,3.0104,0;-.5,3.0104,0;6.099,8.0416,0;-1.74,3.5135,0;

Duplicates CHEMBL5191879

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191879.sdf

Formula	C₂₁H₁₇F₂NO₅
MW	401.37
InChIKey	RZOAZGZYJCRNSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
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	2.72
logP	4.2726
PSA	87.05
MR	107.646
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.14372
PM7_Total_Energy_ev	-5401.86382
PM7_Electronic_Energy_ev	-41738.27576
PM7_Dipole_Debye	7.89167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	361.35
PM7_COSMO_Volue_cubic_ang	430.35
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	3.3892462651093305
OPENEYE_Name	7-[[(1~{S})-3,3-difluoro-1-piperidyl]methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(c4c(c(ccc4o3)O)CN5CCCC(C5)(F)F)c(=O)o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(CN1CCCC(C1)(F)F)c(cc2)O
InChI	1/C21H17F2NO5/c22-21(23)6-1-7-24(10-21)9-13-14(26)4-5-15-17(13)18-19(28-15)12-3-2-11(25)8-16(12)29-20(18)27/h2-5,8,25-26H,1,6-7,9-10H2
InChI_3D	1S/C21H17F2NO5/c22-21(23)6-1-7-24(10-21)9-13-14(26)4-5-15-17(13)18-19(28-15)12-3-2-11(25)8-16(12)29-20(18)27/h2-5,8,25-26H,1,6-7,9-10H2
AuxInfo	1/0/N:16,3,1,4,2,17,18,5,21,19,12,7,9,13,10,11,6,8,14,15,20,28,29,22,26,27,23,24,25/E:(22,23)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOOOOOFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;s16;s16;;s17s19;s9;s18s19s21;d15;s10s14;s11s15;s12;s13;s20;s20;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s26;s27;/rC:3.4961,7.0306,0;.0039,6.0351,0;4.3601,7.5373,0;-.8751,5.5315,0;5.2396,6.0326,0;.8734,4.5134,0;3.5006,6.0306,0;2.6245,4.5133,0;0,4.0104,0;.8779,5.5267,0;4.372,5.529,0;5.2372,7.0379,0;-.8747,4.5141,0;2.6277,5.5267,0;3.499,4.0059,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;0,2.0104,0;3.4969,3.0059,0;1.7469,6.0408,0;4.3775,4.5106,0;6.1011,7.5416,0;-1.7404,4.0135,0;1.8525,.6702,0;1.2077,-.4429,0;3.0617,7.2782,0;.0055,6.5351,0;4.3569,8.0373,0;-1.3077,5.7822,0;5.6732,5.7837,0;-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;.5,3.0104,0;-.5,3.0104,0;6.099,8.0416,0;-1.74,3.5135,0;
Duplicates	CHEMBL5191879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191879.sdf