CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104441 (4616)

Formula C₂₅H₂₄F₃N₃O₅

MW 503.48

InChIKey SNKXXVQKHPUSPC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

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 1

XLogP3 0

XLogP 1.01

logP 4.2403

PSA 84.24

MR 133.471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.65464

PM7_Total_Energy_ev -6824.35659

PM7_Electronic_Energy_ev -58766.58367

PM7_Dipole_Debye 5.07671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 458.63

PM7_COSMO_Volue_cubic_ang 555.93

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 3.1738040845070423

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

SMILES c1cc(cc(c1)OC)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F

Canonical_SMILES COc1cccc(c1)N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C25H24F3N3O5/c1-35-16-4-2-3-15(11-16)29-7-9-30(10-8-29)21-19(26)12-17-20(23(21)36-25(27)28)31(14-5-6-14)13-18(22(17)32)24(33)34/h2-4,11-14,25H,5-10H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H24F3N3O5/c1-35-16-4-2-3-15(11-16)29-7-9-30(10-8-29)21-19(26)12-17-20(23(21)36-25(27)28)31(14-5-6-14)13-18(22(17)32)24(33)34/h2-4,11-14,25H,5-10H2,1H3,(H,33,34)

AuxInfo 1/1/N:24,1,2,3,17,18,19,20,21,22,5,4,13,23,7,10,6,15,12,8,9,14,11,16,25,34,35,36,27,28,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(27,28)(33,34)/F:24,1,2,3,17,18,19,20,21,22,5,4,13,23,7,10,6,15,12,8,9,14,11,16,25,34,35,36,27,28,26,29,31,30,32,33/E:(5,6)(7,8)(9,10)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s6;;d3s5;d8s9;s4d9;;s6;d13s14;s15;;s17;;;s19;s20;s17s18;;;s8s13s23;s7s19s20;s9s21s22;d14;d16;s16;s10s24;s11s25;s12;s25;s25;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s31;/rC:-5.8645,3.3691,0;-4.9948,2.8755,0;-5.8689,4.3743,0;.8707,-.4993,0;-4.1339,4.382,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-5.0037,4.8858,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;2.6176,3.2625,0;-5.8763,6.382,0;.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;-5.0081,5.8858,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-6.296,3.1166,0;-4.9926,2.3755,0;-6.3037,4.6211,0;.8712,-.9993,0;-3.7013,4.6326,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-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;2.1255,3.3511,0;-6.1244,5.9479,0;-5.6282,6.8161,0;-6.3104,6.6301,0;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL104441

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104441.sdf

Formula	C₂₅H₂₄F₃N₃O₅
MW	503.48
InChIKey	SNKXXVQKHPUSPC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
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	1
XLogP3	0
XLogP	1.01
logP	4.2403
PSA	84.24
MR	133.471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.65464
PM7_Total_Energy_ev	-6824.35659
PM7_Electronic_Energy_ev	-58766.58367
PM7_Dipole_Debye	5.07671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	458.63
PM7_COSMO_Volue_cubic_ang	555.93
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	3.1738040845070423
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(cc(c1)OC)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F
Canonical_SMILES	COc1cccc(c1)N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C25H24F3N3O5/c1-35-16-4-2-3-15(11-16)29-7-9-30(10-8-29)21-19(26)12-17-20(23(21)36-25(27)28)31(14-5-6-14)13-18(22(17)32)24(33)34/h2-4,11-14,25H,5-10H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H24F3N3O5/c1-35-16-4-2-3-15(11-16)29-7-9-30(10-8-29)21-19(26)12-17-20(23(21)36-25(27)28)31(14-5-6-14)13-18(22(17)32)24(33)34/h2-4,11-14,25H,5-10H2,1H3,(H,33,34)
AuxInfo	1/1/N:24,1,2,3,17,18,19,20,21,22,5,4,13,23,7,10,6,15,12,8,9,14,11,16,25,34,35,36,27,28,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(27,28)(33,34)/F:24,1,2,3,17,18,19,20,21,22,5,4,13,23,7,10,6,15,12,8,9,14,11,16,25,34,35,36,27,28,26,29,31,30,32,33/E:(5,6)(7,8)(9,10)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s6;;d3s5;d8s9;s4d9;;s6;d13s14;s15;;s17;;;s19;s20;s17s18;;;s8s13s23;s7s19s20;s9s21s22;d14;d16;s16;s10s24;s11s25;s12;s25;s25;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s31;/rC:-5.8645,3.3691,0;-4.9948,2.8755,0;-5.8689,4.3743,0;.8707,-.4993,0;-4.1339,4.382,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-5.0037,4.8858,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;2.6176,3.2625,0;-5.8763,6.382,0;.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;-5.0081,5.8858,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-6.296,3.1166,0;-4.9926,2.3755,0;-6.3037,4.6211,0;.8712,-.9993,0;-3.7013,4.6326,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-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;2.1255,3.3511,0;-6.1244,5.9479,0;-5.6282,6.8161,0;-6.3104,6.6301,0;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL104441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104441.sdf