CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103030 (3142)

Formula C₂₄H₂₄F₃N₃O₅

MW 491.47

InChIKey DEISLDFBMJLVTC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 3.9253

PSA 84.24

MR 130.778

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.42101

PM7_Total_Energy_ev -6702.47472

PM7_Electronic_Energy_ev -57859.59257

PM7_Dipole_Debye 6.63724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 442.71

PM7_COSMO_Volue_cubic_ang 543.62

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 3.195235070422535

OPENEYE_Name 8-(difluoromethoxy)-1-ethyl-6-fluoro-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(cn4CC)C(=O)O)OC(F)F)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(CC)cc(c2=O)C(=O)O

InChI 1/C24H24F3N3O5/c1-3-28-13-15(23(32)33)21(31)14-12-16(25)20(22(19(14)28)35-24(26)27)30-10-8-29(9-11-30)17-6-4-5-7-18(17)34-2/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C24H24F3N3O5/c1-3-28-13-15(23(32)33)21(31)14-12-16(25)20(22(19(14)28)35-24(26)27)30-10-8-29(9-11-30)17-6-4-5-7-18(17)34-2/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,32,33)

AuxInfo 1/1/N:21,22,23,1,2,3,4,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,33,34,35,25,26,27,28,29,30,31,32/E:(8,9)(10,11)(26,27)(32,33)/F:21,22,23,1,2,3,4,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,33,34,35,25,26,27,28,30,29,31,32/E:(8,9)(10,11)(26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;s21;;s8s13s23;s7s17s18;s9s19s20;d14;d16;s16;s10s22;s11s24;s12;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s30;/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;2.6183,3.5125,0;-3.2724,5.887,0;2.6154,2.5125,0;.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;-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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-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;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL103030

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103030.sdf

Formula	C₂₄H₂₄F₃N₃O₅
MW	491.47
InChIKey	DEISLDFBMJLVTC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	3.9253
PSA	84.24
MR	130.778
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.42101
PM7_Total_Energy_ev	-6702.47472
PM7_Electronic_Energy_ev	-57859.59257
PM7_Dipole_Debye	6.63724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	442.71
PM7_COSMO_Volue_cubic_ang	543.62
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	3.195235070422535
OPENEYE_Name	8-(difluoromethoxy)-1-ethyl-6-fluoro-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(cn4CC)C(=O)O)OC(F)F)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(CC)cc(c2=O)C(=O)O
InChI	1/C24H24F3N3O5/c1-3-28-13-15(23(32)33)21(31)14-12-16(25)20(22(19(14)28)35-24(26)27)30-10-8-29(9-11-30)17-6-4-5-7-18(17)34-2/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C24H24F3N3O5/c1-3-28-13-15(23(32)33)21(31)14-12-16(25)20(22(19(14)28)35-24(26)27)30-10-8-29(9-11-30)17-6-4-5-7-18(17)34-2/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,32,33)
AuxInfo	1/1/N:21,22,23,1,2,3,4,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,33,34,35,25,26,27,28,29,30,31,32/E:(8,9)(10,11)(26,27)(32,33)/F:21,22,23,1,2,3,4,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,33,34,35,25,26,27,28,30,29,31,32/E:(8,9)(10,11)(26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;s21;;s8s13s23;s7s17s18;s9s19s20;d14;d16;s16;s10s22;s11s24;s12;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s30;/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;2.6183,3.5125,0;-3.2724,5.887,0;2.6154,2.5125,0;.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;-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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-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;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL103030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103030.sdf