CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107593_p7 (8107)

Formula C₂₁H₂₁F₂N₃O₄

MW 417.41

InChIKey GIILDOBMCZJNAB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

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 0.16

logP 3.1404

PSA 79.6

MR 114.969

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.35104

PM7_Total_Energy_ev -5528.40523

PM7_Electronic_Energy_ev -44765.71403

PM7_Dipole_Debye 49.05666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.818

PM7_LUMO_Energy_ev -2.212

PM7_COSMO_Area_square_ang 394.99

PM7_COSMO_Volue_cubic_ang 466.87

PM7_Electron_Affinity_ev 2.212

PM7_Ionization_Energy_ev 6.818

PM7_Energy_Gap_ev 4.606

PM7_Global_Hardness_ev 2.303

PM7_Global_Softness_ev 0.4342162396873643

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.57575

PM7_Electrophilicity_ev 4.425797872340426

OPENEYE_Name 6-(4-cyclopropylpiperazin-4-ium-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-carboxylate

SMILES c12c3c(c(c(c1F)F)N4CC[NH+](CC4)C5CC5)OC(=C(n3cc(c2=O)C(=O)[O-])C)C

Canonical_SMILES Fc1c(N2CC[NH+](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/h24H

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)/p+1

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:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-FFHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-4.6812,3.1335,0;-5.3205,2.3645,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;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;-5.0045,3.5149,0;-4.2495,3.3858,0;-5.4897,1.8941,0;-5.7546,2.6127,0;-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;-4.3312,1.694,0;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;-2.7829,2.9759,0;

Duplicates CHEMBL107593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p7.sdf

Formula	C₂₁H₂₁F₂N₃O₄
MW	417.41
InChIKey	GIILDOBMCZJNAB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
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	0.16
logP	3.1404
PSA	79.6
MR	114.969
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.35104
PM7_Total_Energy_ev	-5528.40523
PM7_Electronic_Energy_ev	-44765.71403
PM7_Dipole_Debye	49.05666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.818
PM7_LUMO_Energy_ev	-2.212
PM7_COSMO_Area_square_ang	394.99
PM7_COSMO_Volue_cubic_ang	466.87
PM7_Electron_Affinity_ev	2.212
PM7_Ionization_Energy_ev	6.818
PM7_Energy_Gap_ev	4.606
PM7_Global_Hardness_ev	2.303
PM7_Global_Softness_ev	0.4342162396873643
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.57575
PM7_Electrophilicity_ev	4.425797872340426
OPENEYE_Name	6-(4-cyclopropylpiperazin-4-ium-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-carboxylate
SMILES	c12c3c(c(c(c1F)F)N4CC[NH+](CC4)C5CC5)OC(=C(n3cc(c2=O)C(=O)[O-])C)C
Canonical_SMILES	Fc1c(N2CC[NH+](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/h24H
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)/p+1
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:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-FFHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-4.6812,3.1335,0;-5.3205,2.3645,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;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;-5.0045,3.5149,0;-4.2495,3.3858,0;-5.4897,1.8941,0;-5.7546,2.6127,0;-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;-4.3312,1.694,0;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;-2.7829,2.9759,0;
Duplicates	CHEMBL107593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107593_p7.sdf