CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108654_p0 (9276)

Formula C₂₂H₂₂FN₃O₄

MW 411.43

InChIKey AZWZBCSCXMKTAF-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 57

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 -0.5

logP 2.659

PSA 78.4

MR 116.741

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.26021

PM7_Total_Energy_ev -5202.23884

PM7_Electronic_Energy_ev -43222.44511

PM7_Dipole_Debye 8.87163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 395.55

PM7_COSMO_Volue_cubic_ang 462.03

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 2.8416669285421507

OPENEYE_Name 2-(4-cyclopropylpiperazin-1-yl)-3-fluoro-6-oxo-15-oxa-9-azatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(16),2,4,7,10(14)-pentaene-7-carboxylic acid

SMILES c1c2c3c(c(c1F)N4CCN(CC4)C5CC5)OC6=C(n3cc(c2=O)C(=O)O)CCC6

Canonical_SMILES Fc1cc2c3c(c1N1CCN(CC1)C1CC1)oc1c(n3cc(c2=O)C(=O)O)CCC1

InChI 1/C22H22FN3O4/c23-15-10-13-18-21(19(15)25-8-6-24(7-9-25)12-4-5-12)30-17-3-1-2-16(17)26(18)11-14(20(13)27)22(28)29/h10-12H,1-9H2,(H,28,29)/f/h28H

InChI_3D 1S/C22H22FN3O4/c23-15-10-13-18-21(19(15)25-8-6-24(7-9-25)12-4-5-12)30-17-3-1-2-16(17)26(18)11-14(20(13)27)22(28)29/h10-12H,1-9H2,(H,28,29)

AuxInfo 1/1/N:15,13,14,16,17,20,21,18,19,1,7,22,2,9,6,10,11,3,4,8,5,12,30,25,24,23,26,27,29,28/E:(4,5)(6,7)(8,9)(28,29)/F:15,13,14,16,17,20,21,18,19,1,7,22,2,9,6,10,11,3,4,8,5,12,30,25,24,23,26,29,27,28/E:(4,5)(6,7)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;;d10;s9;s10;s11;s13s14;;s16;;;s18;s19;s16s17;s3s7s10;s4s18s19;s20s21s22;d8;d12;s5s11;s12;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s29;/rC:1.7334,-2.9976,0;.8674,-3.4976,0;.0014,-2.9976,0;.8674,-1.4976,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.8647,-4.4976,0;.8674,-4.4976,0;.0014,-4.9976,0;-1.7307,-2.9976,0;-1.7307,-1.9976,0;.0014,-5.9976,0;-2.6817,-3.3066,0;-2.6817,-1.6886,0;-3.2695,-2.4976,0;1.8539,3.4373,0;1.2114,4.2036,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.2626,0;-.8647,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-4.9976,0;-.8647,-6.4976,0;-.8647,-1.4976,0;.8674,-6.4976,0;2.5994,-1.4976,0;2.1664,-3.2476,0;-1.2977,-4.7476,0;-2.4784,-3.7634,0;-3.1147,-3.5566,0;-3.1147,-1.4386,0;-2.4784,-1.2318,0;-3.6411,-2.8322,0;-3.6411,-2.163,0;2.287,3.6873,0;2.0251,2.9675,0;.7787,4.454,0;1.5331,4.5864,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3751,3.3498,0;.8674,-6.9976,0;

Duplicates CHEMBL108654_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108654_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108654_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108654_p0.sdf

Formula	C₂₂H₂₂FN₃O₄
MW	411.43
InChIKey	AZWZBCSCXMKTAF-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	57
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	-0.5
logP	2.659
PSA	78.4
MR	116.741
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.26021
PM7_Total_Energy_ev	-5202.23884
PM7_Electronic_Energy_ev	-43222.44511
PM7_Dipole_Debye	8.87163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	395.55
PM7_COSMO_Volue_cubic_ang	462.03
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	2.8416669285421507
OPENEYE_Name	2-(4-cyclopropylpiperazin-1-yl)-3-fluoro-6-oxo-15-oxa-9-azatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(16),2,4,7,10(14)-pentaene-7-carboxylic acid
SMILES	c1c2c3c(c(c1F)N4CCN(CC4)C5CC5)OC6=C(n3cc(c2=O)C(=O)O)CCC6
Canonical_SMILES	Fc1cc2c3c(c1N1CCN(CC1)C1CC1)oc1c(n3cc(c2=O)C(=O)O)CCC1
InChI	1/C22H22FN3O4/c23-15-10-13-18-21(19(15)25-8-6-24(7-9-25)12-4-5-12)30-17-3-1-2-16(17)26(18)11-14(20(13)27)22(28)29/h10-12H,1-9H2,(H,28,29)/f/h28H
InChI_3D	1S/C22H22FN3O4/c23-15-10-13-18-21(19(15)25-8-6-24(7-9-25)12-4-5-12)30-17-3-1-2-16(17)26(18)11-14(20(13)27)22(28)29/h10-12H,1-9H2,(H,28,29)
AuxInfo	1/1/N:15,13,14,16,17,20,21,18,19,1,7,22,2,9,6,10,11,3,4,8,5,12,30,25,24,23,26,27,29,28/E:(4,5)(6,7)(8,9)(28,29)/F:15,13,14,16,17,20,21,18,19,1,7,22,2,9,6,10,11,3,4,8,5,12,30,25,24,23,26,29,27,28/E:(4,5)(6,7)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;;d10;s9;s10;s11;s13s14;;s16;;;s18;s19;s16s17;s3s7s10;s4s18s19;s20s21s22;d8;d12;s5s11;s12;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s29;/rC:1.7334,-2.9976,0;.8674,-3.4976,0;.0014,-2.9976,0;.8674,-1.4976,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.8647,-4.4976,0;.8674,-4.4976,0;.0014,-4.9976,0;-1.7307,-2.9976,0;-1.7307,-1.9976,0;.0014,-5.9976,0;-2.6817,-3.3066,0;-2.6817,-1.6886,0;-3.2695,-2.4976,0;1.8539,3.4373,0;1.2114,4.2036,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.2626,0;-.8647,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-4.9976,0;-.8647,-6.4976,0;-.8647,-1.4976,0;.8674,-6.4976,0;2.5994,-1.4976,0;2.1664,-3.2476,0;-1.2977,-4.7476,0;-2.4784,-3.7634,0;-3.1147,-3.5566,0;-3.1147,-1.4386,0;-2.4784,-1.2318,0;-3.6411,-2.8322,0;-3.6411,-2.163,0;2.287,3.6873,0;2.0251,2.9675,0;.7787,4.454,0;1.5331,4.5864,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3751,3.3498,0;.8674,-6.9976,0;
Duplicates	CHEMBL108654_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108654_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108654_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108654_p0.sdf