CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185007_p0 (2526761)

Formula C₂₆H₃₆FN₃O₄

MW 473.59

InChIKey QVYRWFPITAUEAD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 8

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 2.28

logP 4.6677

PSA 75.01

MR 140.288

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.04603

PM7_Total_Energy_ev -5883.63768

PM7_Electronic_Energy_ev -52722.80272

PM7_Dipole_Debye 9.28801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 500.74

PM7_COSMO_Volue_cubic_ang 585.41

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.8304709602478058

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

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

Canonical_SMILES CCCCCCCCN1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)

AuxInfo 1/1/N:18,19,20,21,22,23,24,25,11,12,26,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,34,29,28,27,30,31,32,33/E:(9,10)(12,13)(14,15)(32,33)/F:18,19,20,21,22,23,24,25,11,12,26,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,34,29,28,27,30,32,31,33/E:(9,10)(12,13)(14,15)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s18;s20;s21;s22;s23;s24;s25;s3s7s17;s4s13s14;s15s16s26;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;s32;/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;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-7.4721,7.599,0;.0047,3.7685,0;-7.9696,6.7314,0;-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;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-7.9059,7.8477,0;-7.0384,7.3502,0;-7.2234,8.0327,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-7.5358,6.4827,0;-8.4033,6.9802,0;-8.9007,6.1127,0;-8.7157,5.4302,0;-7.3508,5.8003,0;-7.8482,4.9328,0;-6.4833,5.3028,0;-6.9807,4.4353,0;-5.6158,4.8054,0;-6.1132,3.9379,0;-4.7483,4.308,0;-5.2457,3.4405,0;-3.8808,3.8105,0;-4.3782,2.943,0;5.6441,-.2694,0;

Duplicates CHEMBL5185007_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p0.sdf

Formula	C₂₆H₃₆FN₃O₄
MW	473.59
InChIKey	QVYRWFPITAUEAD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	8
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	2.28
logP	4.6677
PSA	75.01
MR	140.288
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.04603
PM7_Total_Energy_ev	-5883.63768
PM7_Electronic_Energy_ev	-52722.80272
PM7_Dipole_Debye	9.28801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	500.74
PM7_COSMO_Volue_cubic_ang	585.41
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.8304709602478058
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCN(CC3)CCCCCCCC)OC)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	CCCCCCCCN1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)
AuxInfo	1/1/N:18,19,20,21,22,23,24,25,11,12,26,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,34,29,28,27,30,31,32,33/E:(9,10)(12,13)(14,15)(32,33)/F:18,19,20,21,22,23,24,25,11,12,26,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,34,29,28,27,30,32,31,33/E:(9,10)(12,13)(14,15)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s18;s20;s21;s22;s23;s24;s25;s3s7s17;s4s13s14;s15s16s26;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;s32;/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;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-7.4721,7.599,0;.0047,3.7685,0;-7.9696,6.7314,0;-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;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-7.9059,7.8477,0;-7.0384,7.3502,0;-7.2234,8.0327,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-7.5358,6.4827,0;-8.4033,6.9802,0;-8.9007,6.1127,0;-8.7157,5.4302,0;-7.3508,5.8003,0;-7.8482,4.9328,0;-6.4833,5.3028,0;-6.9807,4.4353,0;-5.6158,4.8054,0;-6.1132,3.9379,0;-4.7483,4.308,0;-5.2457,3.4405,0;-3.8808,3.8105,0;-4.3782,2.943,0;5.6441,-.2694,0;
Duplicates	CHEMBL5185007_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p0.sdf