CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102706 (2832)

Formula C₂₄H₂₄F₃N₃O₆

MW 507.47

InChIKey XAZQGJJEMQKGKP-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.55

logP 2.8977

PSA 104.47

MR 131.94

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.63471

PM7_Total_Energy_ev -6997.49234

PM7_Electronic_Energy_ev -60982.88205

PM7_Dipole_Debye 7.39377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 451.05

PM7_COSMO_Volue_cubic_ang 554

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 3.2448388511601585

OPENEYE_Name 8-(difluoromethoxy)-6-fluoro-1-(2-hydroxyethyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1ccc(c(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4CCO)C(=O)O)OC(F)F)OC

Canonical_SMILES OCCn1cc(C(=O)O)c(=O)c2c1c(OC(F)F)c(N1CCN(CC1)c1ccccc1OC)c(c2)F

InChI 1/C24H24F3N3O6/c1-35-18-5-3-2-4-17(18)28-6-8-29(9-7-28)20-16(25)12-14-19(22(20)36-24(26)27)30(10-11-31)13-15(21(14)32)23(33)34/h2-5,12-13,24,31H,6-11H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C24H24F3N3O6/c1-35-18-5-3-2-4-17(18)28-6-8-29(9-7-28)20-16(25)12-14-19(22(20)36-24(26)27)30(10-11-31)13-15(21(14)32)23(33)34/h2-5,12-13,24,31H,6-11H2,1H3,(H,33,34)

AuxInfo 1/1/N:21,1,2,3,4,17,18,19,20,22,23,5,13,6,15,12,7,10,8,9,14,11,16,24,34,35,36,26,27,25,31,28,29,30,32,33/E:(6,7)(8,9)(26,27)(33,34)/F:21,1,2,3,4,17,18,19,20,22,23,5,13,6,15,12,7,10,8,9,14,11,16,24,34,35,36,26,27,25,31,28,30,29,32,33/E:(6,7)(8,9)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;s22;;s8s13s22;s7s17s18;s9s19s20;d14;d16;s16;s23;s10s21;s11s24;s12;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;s31;/rC:-5.8646,3.3664,0;-5.8734,4.3664,0;-4.997,2.869,0;-5.0059,4.8742,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-4.1295,4.3819,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;-3.2724,5.887,0;2.6154,2.5125,0;2.6183,3.5125,0;.0047,3.0185,0;2.6125,1.5125,0;-3.262,2.8793,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6212,4.5125,0;-3.2664,4.887,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-6.2961,3.1139,0;-6.3082,4.6132,0;-4.9948,2.369,0;-5.0103,5.3742,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;-.4283,3.2685,0;5.6441,-.2694,0;2.189,4.7637,0;

Duplicates CHEMBL102706

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102706.sdf

Formula	C₂₄H₂₄F₃N₃O₆
MW	507.47
InChIKey	XAZQGJJEMQKGKP-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.55
logP	2.8977
PSA	104.47
MR	131.94
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.63471
PM7_Total_Energy_ev	-6997.49234
PM7_Electronic_Energy_ev	-60982.88205
PM7_Dipole_Debye	7.39377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	451.05
PM7_COSMO_Volue_cubic_ang	554
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	3.2448388511601585
OPENEYE_Name	8-(difluoromethoxy)-6-fluoro-1-(2-hydroxyethyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4CCO)C(=O)O)OC(F)F)OC
Canonical_SMILES	OCCn1cc(C(=O)O)c(=O)c2c1c(OC(F)F)c(N1CCN(CC1)c1ccccc1OC)c(c2)F
InChI	1/C24H24F3N3O6/c1-35-18-5-3-2-4-17(18)28-6-8-29(9-7-28)20-16(25)12-14-19(22(20)36-24(26)27)30(10-11-31)13-15(21(14)32)23(33)34/h2-5,12-13,24,31H,6-11H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C24H24F3N3O6/c1-35-18-5-3-2-4-17(18)28-6-8-29(9-7-28)20-16(25)12-14-19(22(20)36-24(26)27)30(10-11-31)13-15(21(14)32)23(33)34/h2-5,12-13,24,31H,6-11H2,1H3,(H,33,34)
AuxInfo	1/1/N:21,1,2,3,4,17,18,19,20,22,23,5,13,6,15,12,7,10,8,9,14,11,16,24,34,35,36,26,27,25,31,28,29,30,32,33/E:(6,7)(8,9)(26,27)(33,34)/F:21,1,2,3,4,17,18,19,20,22,23,5,13,6,15,12,7,10,8,9,14,11,16,24,34,35,36,26,27,25,31,28,30,29,32,33/E:(6,7)(8,9)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;s22;;s8s13s22;s7s17s18;s9s19s20;d14;d16;s16;s23;s10s21;s11s24;s12;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;s31;/rC:-5.8646,3.3664,0;-5.8734,4.3664,0;-4.997,2.869,0;-5.0059,4.8742,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-4.1295,4.3819,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;-3.2724,5.887,0;2.6154,2.5125,0;2.6183,3.5125,0;.0047,3.0185,0;2.6125,1.5125,0;-3.262,2.8793,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6212,4.5125,0;-3.2664,4.887,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-6.2961,3.1139,0;-6.3082,4.6132,0;-4.9948,2.369,0;-5.0103,5.3742,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;-.4283,3.2685,0;5.6441,-.2694,0;2.189,4.7637,0;
Duplicates	CHEMBL102706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102706.sdf