CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195973 (2538724)

Formula C₁₇H₁₅F₂N₃O₅

MW 379.32

InChIKey CWLPONKJGGPDRW-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.7646

PSA 111.91

MR 88.8308

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.18107

PM7_Total_Energy_ev -5255.41269

PM7_Electronic_Energy_ev -36799.26686

PM7_Dipole_Debye 2.86374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 360.26

PM7_COSMO_Volue_cubic_ang 394.98

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.023782458475973

OPENEYE_Name 3,5-difluoro-~{N}-[7-(hydrazinecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methoxy-benzamide

SMILES c1c(c(cc2c1OCCO2)NC(=O)c3cc(c(c(c3)F)OC)F)C(=O)NN

Canonical_SMILES NNC(=O)c1cc2OCCOc2cc1NC(=O)c1cc(F)c(c(c1)F)OC

InChI 1/C17H15F2N3O5/c1-25-15-10(18)4-8(5-11(15)19)16(23)21-12-7-14-13(26-2-3-27-14)6-9(12)17(24)22-20/h4-7H,2-3,20H2,1H3,(H,21,23)(H,22,24)/f/h21-22H

InChI_3D 1S/C17H15F2N3O5/c1-25-15-10(18)4-8(5-11(15)19)16(23)21-12-7-14-13(26-2-3-27-14)6-9(12)17(24)22-20/h4-7H,2-3,20H2,1H3,(H,21,23)(H,22,24)

AuxInfo 1/1/N:17,15,16,2,3,1,4,6,5,11,12,7,8,9,10,14,13,26,27,18,19,20,22,21,25,23,24/E:(4,5)(10,11)(18,19)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;;s2d10;d3s10;s5;s6;;s15;;;s7s14;s13s18;d13;d14;s8s15;s9s16;s10s17;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:.8679,.5078,0;-1.7292,-4.0082,0;-2.6012,-2.5081,0;.8679,-1.5035,0;;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.4644,-4.0131,0;-2.5924,-4.5132,0;-3.4732,-3.008,0;-1.5181,.8706,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-5.1964,-4.0232,0;-3.2501,.8656,0;-.8653,-1.5069,0;-2.3826,.3681,0;-1.521,1.8706,0;.0028,-3.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.3275,-4.5181,0;-2.5881,-5.5132,0;-4.3406,-2.5105,0;.8679,1.0078,0;-1.2955,-4.2569,0;-2.6011,-2.0081,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-4.9489,-3.5887,0;-5.4439,-4.4576,0;-5.6308,-3.7757,0;-3.2516,1.3656,0;-3.6824,.6143,0;-1.2987,-1.2575,0;-2.3812,-.1319,0;

Duplicates CHEMBL5195973

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195973.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195973.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195973.sdf

Formula	C₁₇H₁₅F₂N₃O₅
MW	379.32
InChIKey	CWLPONKJGGPDRW-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.7646
PSA	111.91
MR	88.8308
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.18107
PM7_Total_Energy_ev	-5255.41269
PM7_Electronic_Energy_ev	-36799.26686
PM7_Dipole_Debye	2.86374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	360.26
PM7_COSMO_Volue_cubic_ang	394.98
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.023782458475973
OPENEYE_Name	3,5-difluoro-~{N}-[7-(hydrazinecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methoxy-benzamide
SMILES	c1c(c(cc2c1OCCO2)NC(=O)c3cc(c(c(c3)F)OC)F)C(=O)NN
Canonical_SMILES	NNC(=O)c1cc2OCCOc2cc1NC(=O)c1cc(F)c(c(c1)F)OC
InChI	1/C17H15F2N3O5/c1-25-15-10(18)4-8(5-11(15)19)16(23)21-12-7-14-13(26-2-3-27-14)6-9(12)17(24)22-20/h4-7H,2-3,20H2,1H3,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C17H15F2N3O5/c1-25-15-10(18)4-8(5-11(15)19)16(23)21-12-7-14-13(26-2-3-27-14)6-9(12)17(24)22-20/h4-7H,2-3,20H2,1H3,(H,21,23)(H,22,24)
AuxInfo	1/1/N:17,15,16,2,3,1,4,6,5,11,12,7,8,9,10,14,13,26,27,18,19,20,22,21,25,23,24/E:(4,5)(10,11)(18,19)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;;s2d10;d3s10;s5;s6;;s15;;;s7s14;s13s18;d13;d14;s8s15;s9s16;s10s17;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:.8679,.5078,0;-1.7292,-4.0082,0;-2.6012,-2.5081,0;.8679,-1.5035,0;;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.4644,-4.0131,0;-2.5924,-4.5132,0;-3.4732,-3.008,0;-1.5181,.8706,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-5.1964,-4.0232,0;-3.2501,.8656,0;-.8653,-1.5069,0;-2.3826,.3681,0;-1.521,1.8706,0;.0028,-3.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.3275,-4.5181,0;-2.5881,-5.5132,0;-4.3406,-2.5105,0;.8679,1.0078,0;-1.2955,-4.2569,0;-2.6011,-2.0081,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-4.9489,-3.5887,0;-5.4439,-4.4576,0;-5.6308,-3.7757,0;-3.2516,1.3656,0;-3.6824,.6143,0;-1.2987,-1.2575,0;-2.3812,-.1319,0;
Duplicates	CHEMBL5195973
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195973.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195973.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195973.sdf