CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196655_p0 (2539470)

Formula C₃₂H₄₈FN₃O₄

MW 557.75

InChIKey NFQYNHDTXMSYRN-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 14

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 2

XLogP3 0

XLogP 5.24

logP 7.0083

PSA 75.01

MR 169.13

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.9768

PM7_Total_Energy_ev -6783.40068

PM7_Electronic_Energy_ev -63697.73964

PM7_Dipole_Debye 9.25728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 621.23

PM7_COSMO_Volue_cubic_ang 716.73

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.8316799173980383

OPENEYE_Name 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(4-tetradecylpiperazin-1-yl)quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CCN(CC3)CCCCCCCCCCCCCC)OC)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES CCCCCCCCCCCCCCN1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C32H48FN3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-34-18-20-35(21-19-34)29-27(33)22-25-28(31(29)40-2)36(24-15-16-24)23-26(30(25)37)32(38)39/h22-24H,3-21H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C32H48FN3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-34-18-20-35(21-19-34)29-27(33)22-25-28(31(29)40-2)36(24-15-16-24)23-26(30(25)37)32(38)39/h22-24H,3-21H2,1-2H3,(H,38,39)

AuxInfo 1/1/N:18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12,32,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,40,35,34,33,36,37,38,39/E:(15,16)(18,19)(20,21)(38,39)/F:18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12,32,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,40,35,34,33,36,38,37,39/E:(15,16)(18,19)(20,21)/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s3s7s17;s4s13s14;s15s16s32;d8;d10;s10;s5s19;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.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;-1.5183,2.8794,0;-2.3813,1.3745,0;-2.3903,3.3794,0;-3.2532,1.8744,0;2.6176,3.2625,0;-15.407,9.8434,0;.0047,3.7685,0;-14.5395,9.346,0;-13.672,8.8485,0;-12.8045,8.3511,0;-11.937,7.8537,0;-11.0695,7.3562,0;-10.202,6.8588,0;-9.3345,6.3614,0;-8.467,5.8639,0;-7.5995,5.3665,0;-6.732,4.8691,0;-5.8645,4.3716,0;-4.997,3.8742,0;-4.1295,3.3768,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;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;-1.0258,2.7931,0;-1.3483,3.3496,0;-2.7012,.9902,0;-2.058,.993,0;-2.0693,3.7627,0;-2.7113,3.7627,0;-3.7462,1.9579,0;-3.4219,1.4038,0;2.1255,3.3511,0;-15.1583,10.2772,0;-15.6557,9.4097,0;-15.8408,10.0921,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-14.7882,8.9122,0;-14.2908,9.7797,0;-13.9207,8.4148,0;-13.4233,9.2823,0;-13.0532,7.9174,0;-12.5558,8.7849,0;-12.1857,7.4199,0;-11.6883,8.2874,0;-11.3182,6.9225,0;-10.8208,7.79,0;-10.4507,6.4251,0;-9.9533,7.2926,0;-9.5832,5.9276,0;-9.0858,6.7951,0;-8.7157,5.4302,0;-8.2183,6.2977,0;-7.8482,4.9328,0;-7.3508,5.8003,0;-6.9807,4.4353,0;-6.4833,5.3028,0;-6.1132,3.9379,0;-5.6158,4.8054,0;-5.2457,3.4405,0;-4.7483,4.308,0;-4.3782,2.943,0;-3.8808,3.8105,0;5.6441,-.2694,0;

Duplicates CHEMBL5196655_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196655_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196655_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196655_p0.sdf

Formula	C₃₂H₄₈FN₃O₄
MW	557.75
InChIKey	NFQYNHDTXMSYRN-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	14
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	2
XLogP3	0
XLogP	5.24
logP	7.0083
PSA	75.01
MR	169.13
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.9768
PM7_Total_Energy_ev	-6783.40068
PM7_Electronic_Energy_ev	-63697.73964
PM7_Dipole_Debye	9.25728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	621.23
PM7_COSMO_Volue_cubic_ang	716.73
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.8316799173980383
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(4-tetradecylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCN(CC3)CCCCCCCCCCCCCC)OC)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	CCCCCCCCCCCCCCN1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C32H48FN3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-34-18-20-35(21-19-34)29-27(33)22-25-28(31(29)40-2)36(24-15-16-24)23-26(30(25)37)32(38)39/h22-24H,3-21H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C32H48FN3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-34-18-20-35(21-19-34)29-27(33)22-25-28(31(29)40-2)36(24-15-16-24)23-26(30(25)37)32(38)39/h22-24H,3-21H2,1-2H3,(H,38,39)
AuxInfo	1/1/N:18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12,32,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,40,35,34,33,36,37,38,39/E:(15,16)(18,19)(20,21)(38,39)/F:18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12,32,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,40,35,34,33,36,38,37,39/E:(15,16)(18,19)(20,21)/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s3s7s17;s4s13s14;s15s16s32;d8;d10;s10;s5s19;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.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;-1.5183,2.8794,0;-2.3813,1.3745,0;-2.3903,3.3794,0;-3.2532,1.8744,0;2.6176,3.2625,0;-15.407,9.8434,0;.0047,3.7685,0;-14.5395,9.346,0;-13.672,8.8485,0;-12.8045,8.3511,0;-11.937,7.8537,0;-11.0695,7.3562,0;-10.202,6.8588,0;-9.3345,6.3614,0;-8.467,5.8639,0;-7.5995,5.3665,0;-6.732,4.8691,0;-5.8645,4.3716,0;-4.997,3.8742,0;-4.1295,3.3768,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;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;-1.0258,2.7931,0;-1.3483,3.3496,0;-2.7012,.9902,0;-2.058,.993,0;-2.0693,3.7627,0;-2.7113,3.7627,0;-3.7462,1.9579,0;-3.4219,1.4038,0;2.1255,3.3511,0;-15.1583,10.2772,0;-15.6557,9.4097,0;-15.8408,10.0921,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-14.7882,8.9122,0;-14.2908,9.7797,0;-13.9207,8.4148,0;-13.4233,9.2823,0;-13.0532,7.9174,0;-12.5558,8.7849,0;-12.1857,7.4199,0;-11.6883,8.2874,0;-11.3182,6.9225,0;-10.8208,7.79,0;-10.4507,6.4251,0;-9.9533,7.2926,0;-9.5832,5.9276,0;-9.0858,6.7951,0;-8.7157,5.4302,0;-8.2183,6.2977,0;-7.8482,4.9328,0;-7.3508,5.8003,0;-6.9807,4.4353,0;-6.4833,5.3028,0;-6.1132,3.9379,0;-5.6158,4.8054,0;-5.2457,3.4405,0;-4.7483,4.308,0;-4.3782,2.943,0;-3.8808,3.8105,0;5.6441,-.2694,0;
Duplicates	CHEMBL5196655_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196655_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196655_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196655_p0.sdf