CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185256_p7 (2527018)

Formula C₂₉H₂₉F₂N₄O₂

MW 503.57

InChIKey BLGCRYOGDMPFOA-APBLBDPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.49

logP 5.1642

PSA 58.78

MR 150.117

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.41833

PM7_Total_Energy_ev -6212.95128

PM7_Electronic_Energy_ev -54649.24267

PM7_Dipole_Debye 33.7113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev -4.125

PM7_COSMO_Area_square_ang 504.01

PM7_COSMO_Volue_cubic_ang 591.32

PM7_Electron_Affinity_ev 4.125

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 5.885

PM7_Global_Hardness_ev 2.9425

PM7_Global_Softness_ev 0.33984706881903143

PM7_Chemical_Potential_ev -7.0675

PM7_Electronigativity_ev 7.0675

PM7_Back_Donation_Energy_ev -0.735625

PM7_Electrophilicity_ev 8.487605140186917

OPENEYE_Name 7-(4-benzylpiperazin-4-ium-1-yl)-1-ethyl-6-fluoro-~{N}-(4-fluorophenyl)-4-oxo-quinoline-3-carboxamide

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4CC)C(=O)Nc5ccc(cc5)F

Canonical_SMILES CCn1cc(C(=O)Nc2ccc(cc2)F)c(=O)c2c1cc(N1CC[NH+](CC1)Cc1ccccc1)c(c2)F

InChI 1/C29H28F2N4O2/c1-2-34-19-24(29(37)32-22-10-8-21(30)9-11-22)28(36)23-16-25(31)27(17-26(23)34)35-14-12-33(13-15-35)18-20-6-4-3-5-7-20/h3-11,16-17,19H,2,12-15,18H2,1H3,(H,32,37)/p+1/fC29H29F2N4O2/h32-33H/q+1

InChI_3D 1S/C29H28F2N4O2/c1-2-34-19-24(29(37)32-22-10-8-21(30)9-11-22)28(36)23-16-25(31)27(17-26(23)34)35-14-12-33(13-15-35)18-20-6-4-3-5-7-20/h3-11,16-17,19H,2,12-15,18H2,1H3,(H,32,37)/p+1

AuxInfo 1/1/N:27,29,1,2,3,4,5,8,9,6,7,25,26,23,24,10,11,28,19,13,17,16,12,21,18,14,15,20,22,36,37,33,32,30,31,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d4s5;d11s12;s11;s6d7;s8d9;s10d15;;s12;d19s20;s21;;;s23;s24;;s13;s27;s14s19s29;s15s23s24;s25s26s28;s16s22;d20;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s32;/rC:-7.2953,1.6567,0;-6.9606,2.5991,0;-6.651,.8919,0;-5.9716,2.7785,0;-5.6619,1.0713,0;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0294,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-5.3172,2.0155,0;1.7414,1.0089,0;0,1.0089,0;6.0757,-.5219,0;7.8111,-1.5368,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-4.3333,2.194,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;8.6743,-2.0417,0;-.8653,-.5013,0;-7.7873,1.5675,0;-7.2845,2.9801,0;-6.8204,.4215,0;-5.8043,3.2497,0;-5.3398,.6889,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.4225,2.6859,0;-4.244,1.702,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;-2.7829,2.9759,0;

Duplicates CHEMBL5185256_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185256_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185256_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185256_p7.sdf

Formula	C₂₉H₂₉F₂N₄O₂
MW	503.57
InChIKey	BLGCRYOGDMPFOA-APBLBDPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.49
logP	5.1642
PSA	58.78
MR	150.117
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.41833
PM7_Total_Energy_ev	-6212.95128
PM7_Electronic_Energy_ev	-54649.24267
PM7_Dipole_Debye	33.7113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	-4.125
PM7_COSMO_Area_square_ang	504.01
PM7_COSMO_Volue_cubic_ang	591.32
PM7_Electron_Affinity_ev	4.125
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	5.885
PM7_Global_Hardness_ev	2.9425
PM7_Global_Softness_ev	0.33984706881903143
PM7_Chemical_Potential_ev	-7.0675
PM7_Electronigativity_ev	7.0675
PM7_Back_Donation_Energy_ev	-0.735625
PM7_Electrophilicity_ev	8.487605140186917
OPENEYE_Name	7-(4-benzylpiperazin-4-ium-1-yl)-1-ethyl-6-fluoro-~{N}-(4-fluorophenyl)-4-oxo-quinoline-3-carboxamide
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)c3cc4c(cc3F)c(=O)c(cn4CC)C(=O)Nc5ccc(cc5)F
Canonical_SMILES	CCn1cc(C(=O)Nc2ccc(cc2)F)c(=O)c2c1cc(N1CC[NH+](CC1)Cc1ccccc1)c(c2)F
InChI	1/C29H28F2N4O2/c1-2-34-19-24(29(37)32-22-10-8-21(30)9-11-22)28(36)23-16-25(31)27(17-26(23)34)35-14-12-33(13-15-35)18-20-6-4-3-5-7-20/h3-11,16-17,19H,2,12-15,18H2,1H3,(H,32,37)/p+1/fC29H29F2N4O2/h32-33H/q+1
InChI_3D	1S/C29H28F2N4O2/c1-2-34-19-24(29(37)32-22-10-8-21(30)9-11-22)28(36)23-16-25(31)27(17-26(23)34)35-14-12-33(13-15-35)18-20-6-4-3-5-7-20/h3-11,16-17,19H,2,12-15,18H2,1H3,(H,32,37)/p+1
AuxInfo	1/1/N:27,29,1,2,3,4,5,8,9,6,7,25,26,23,24,10,11,28,19,13,17,16,12,21,18,14,15,20,22,36,37,33,32,30,31,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d4s5;d11s12;s11;s6d7;s8d9;s10d15;;s12;d19s20;s21;;;s23;s24;;s13;s27;s14s19s29;s15s23s24;s25s26s28;s16s22;d20;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s32;/rC:-7.2953,1.6567,0;-6.9606,2.5991,0;-6.651,.8919,0;-5.9716,2.7785,0;-5.6619,1.0713,0;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0294,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;-5.3172,2.0155,0;1.7414,1.0089,0;0,1.0089,0;6.0757,-.5219,0;7.8111,-1.5368,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-4.3333,2.194,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;8.6743,-2.0417,0;-.8653,-.5013,0;-7.7873,1.5675,0;-7.2845,2.9801,0;-6.8204,.4215,0;-5.8043,3.2497,0;-5.3398,.6889,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.4225,2.6859,0;-4.244,1.702,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;-2.7829,2.9759,0;
Duplicates	CHEMBL5185256_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185256_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185256_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185256_p7.sdf