CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107593_p0 (8106)

Formula C₂₁H₂₁F₂N₃O₄

MW 417.41

InChIKey GIILDOBMCZJNAB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 2.9262

PSA 78.4

MR 114.006

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.49277

PM7_Total_Energy_ev -5531.71217

PM7_Electronic_Energy_ev -44644.27331

PM7_Dipole_Debye 10.29308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 394.73

PM7_COSMO_Volue_cubic_ang 463.65

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.025650510908589

OPENEYE_Name 6-(4-cyclopropylpiperazin-1-yl)-7,8-difluoro-2,3-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13),11-pentaene-11-carboxylic acid

SMILES c12c3c(c(c(c1F)F)N4CCN(CC4)C5CC5)OC(=C(n3cc(c2=O)C(=O)O)C)C

Canonical_SMILES Fc1c(N2CCN(CC2)C2CC2)c2oc(C)c(n3c2c(c1F)c(=O)c(c3)C(=O)O)C

InChI 1/C21H21F2N3O4/c1-10-11(2)30-20-17-14(19(27)13(21(28)29)9-26(10)17)15(22)16(23)18(20)25-7-5-24(6-8-25)12-3-4-12/h9,12H,3-8H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C21H21F2N3O4/c1-10-11(2)30-20-17-14(19(27)13(21(28)29)9-26(10)17)15(22)16(23)18(20)25-7-5-24(6-8-25)12-3-4-12/h9,12H,3-8H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:20,21,13,14,17,18,15,16,7,10,11,19,9,1,5,6,2,3,8,4,12,29,30,24,23,22,25,26,28,27/E:(3,4)(5,6)(7,8)(28,29)/F:20,21,13,14,17,18,15,16,7,10,11,19,9,1,5,6,2,3,8,4,12,29,30,24,23,22,25,28,26,27/E:(3,4)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s1;s3d5;;s1;d7s8;;d10;s9;;s13;;;s15;s16;s13s14;s10;s11;s2s7s10;s3s15s16;s17s18s19;d8;d12;s4s11;s12;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s28;/rC:1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;2.6262,2.5061,0;1.7576,3.0193,0;4.3437,-.5123,0;-3.7903,4.3195,0;-4.7746,4.1433,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.1295,3.3768,0;3.4979,2.9961,0;1.7687,4.0192,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;.8718,-1.4993,0;-.8653,-.5013,0;3.9176,1.2517,0;-3.7918,4.8195,0;-3.2976,4.2343,0;-5.2072,3.8925,0;-4.9467,4.6128,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-4.45,2.993,0;3.7429,2.5603,0;3.2529,3.432,0;3.9338,3.2411,0;1.2687,4.0248,0;2.2687,4.0137,0;1.7742,4.5192,0;5.6441,-.2696,0;

Duplicates CHEMBL107593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p0.sdf

Formula	C₂₁H₂₁F₂N₃O₄
MW	417.41
InChIKey	GIILDOBMCZJNAB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	2.9262
PSA	78.4
MR	114.006
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.49277
PM7_Total_Energy_ev	-5531.71217
PM7_Electronic_Energy_ev	-44644.27331
PM7_Dipole_Debye	10.29308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	394.73
PM7_COSMO_Volue_cubic_ang	463.65
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.025650510908589
OPENEYE_Name	6-(4-cyclopropylpiperazin-1-yl)-7,8-difluoro-2,3-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13),11-pentaene-11-carboxylic acid
SMILES	c12c3c(c(c(c1F)F)N4CCN(CC4)C5CC5)OC(=C(n3cc(c2=O)C(=O)O)C)C
Canonical_SMILES	Fc1c(N2CCN(CC2)C2CC2)c2oc(C)c(n3c2c(c1F)c(=O)c(c3)C(=O)O)C
InChI	1/C21H21F2N3O4/c1-10-11(2)30-20-17-14(19(27)13(21(28)29)9-26(10)17)15(22)16(23)18(20)25-7-5-24(6-8-25)12-3-4-12/h9,12H,3-8H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C21H21F2N3O4/c1-10-11(2)30-20-17-14(19(27)13(21(28)29)9-26(10)17)15(22)16(23)18(20)25-7-5-24(6-8-25)12-3-4-12/h9,12H,3-8H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:20,21,13,14,17,18,15,16,7,10,11,19,9,1,5,6,2,3,8,4,12,29,30,24,23,22,25,26,28,27/E:(3,4)(5,6)(7,8)(28,29)/F:20,21,13,14,17,18,15,16,7,10,11,19,9,1,5,6,2,3,8,4,12,29,30,24,23,22,25,28,26,27/E:(3,4)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s1;s3d5;;s1;d7s8;;d10;s9;;s13;;;s15;s16;s13s14;s10;s11;s2s7s10;s3s15s16;s17s18s19;d8;d12;s4s11;s12;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s28;/rC:1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;2.6262,2.5061,0;1.7576,3.0193,0;4.3437,-.5123,0;-3.7903,4.3195,0;-4.7746,4.1433,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.1295,3.3768,0;3.4979,2.9961,0;1.7687,4.0192,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;.8718,-1.4993,0;-.8653,-.5013,0;3.9176,1.2517,0;-3.7918,4.8195,0;-3.2976,4.2343,0;-5.2072,3.8925,0;-4.9467,4.6128,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-4.45,2.993,0;3.7429,2.5603,0;3.2529,3.432,0;3.9338,3.2411,0;1.2687,4.0248,0;2.2687,4.0137,0;1.7742,4.5192,0;5.6441,-.2696,0;
Duplicates	CHEMBL107593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p0.sdf