CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197846_p0 (2540746)

Formula C₂₆H₃₆FN₅O₄

MW 501.6

InChIKey WPJARFWUVIQTBE-JNJPEOLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.6

logP 3.0049

PSA 119.21

MR 145.431

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.72731

PM7_Total_Energy_ev -6257.3223

PM7_Electronic_Energy_ev -61109.9213

PM7_Dipole_Debye 5.65858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 474.09

PM7_COSMO_Volue_cubic_ang 620.4

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.1325

PM7_Electronigativity_ev 4.1325

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 2.2479342174542585

OPENEYE_Name 7-[4-[(2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]propanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4~{H}-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)C(=O)C(C)NC(=O)C(CC(C)C)N)N(C=C(C2)C(=O)O)C4CC4

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N1CCN(CC1)c1cc2c(cc1F)CC(=CN2C1CC1)C(=O)O)C)N)C

InChI 1/C26H36FN5O4/c1-15(2)10-21(28)24(33)29-16(3)25(34)31-8-6-30(7-9-31)23-13-22-17(12-20(23)27)11-18(26(35)36)14-32(22)19-4-5-19/h12-16,19,21H,4-11,28H2,1-3H3,(H,29,33)(H,35,36)/f/h29,35H

InChI_3D 1S/C26H36FN5O4/c1-15(2)10-21(28)24(33)29-16(3)25(34)31-8-6-30(7-9-31)23-13-22-17(12-20(23)27)11-18(26(35)36)14-32(22)19-4-5-19/h12-16,19,21H,4-11,28H2,1-3H3,(H,29,33)(H,35,36)/t16-,21-/m0/s1

AuxInfo 1/1/N:21,22,20,13,14,15,16,17,18,23,12,1,2,7,26,24,3,8,19,6,25,4,5,11,10,9,36,30,31,28,29,27,34,33,32,35/E:(1,2)(4,5)(6,7)(8,9)(35,36)/F:21,22,20,13,14,15,16,17,18,23,12,1,2,7,26,24,3,8,19,6,25,4,5,11,10,9,36,30,31,28,29,27,34,33,35,32/E:(1,2)(4,5)(6,7)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s8;;;s3s8;;s13;;;s15;s16;s13s14;;;;;s10s20;s11s23;s21s22s23;s4s7s19;s5s15s16;s10s17s18;s25;s11s24;d9;d10;d11;s9;s6;s1;s2;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s30;s30;s31;s35;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4789,3.0037,0;-4.9844,4.8653,0;2.6039,-.5053,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-3.4848,5.0037,0;-6.9903,6.8594,0;-5.9933,7.8623,0;-5.9873,5.8623,0;-3.4818,4.0037,0;-5.9844,4.8623,0;-5.9903,6.8623,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;-6.9844,4.8594,0;-4.4818,4.0007,0;4.3381,-1.5121,0;-4.3434,2.5011,0;-4.4869,5.7328,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.923,-.8903,0;2.2806,-.8867,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-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;2.1255,3.3511,0;-3.9848,5.0022,0;-2.9848,5.0052,0;-3.4863,5.5037,0;-6.9888,6.3594,0;-6.9918,7.3594,0;-7.4903,6.8579,0;-6.4933,7.8608,0;-5.4933,7.8638,0;-5.9947,8.3623,0;-6.4873,5.8608,0;-5.4873,5.8638,0;-2.9818,4.0052,0;-5.9829,4.3623,0;-5.4903,6.8638,0;-7.2331,4.4256,0;-7.2356,5.2916,0;-4.7305,3.567,0;5.6441,-.2695,0;

Duplicates CHEMBL5197846_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197846_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197846_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197846_p0.sdf

Formula	C₂₆H₃₆FN₅O₄
MW	501.6
InChIKey	WPJARFWUVIQTBE-JNJPEOLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.6
logP	3.0049
PSA	119.21
MR	145.431
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.72731
PM7_Total_Energy_ev	-6257.3223
PM7_Electronic_Energy_ev	-61109.9213
PM7_Dipole_Debye	5.65858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	474.09
PM7_COSMO_Volue_cubic_ang	620.4
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.1325
PM7_Electronigativity_ev	4.1325
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	2.2479342174542585
OPENEYE_Name	7-[4-[(2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]propanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4~{H}-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)C(=O)C(C)NC(=O)C(CC(C)C)N)N(C=C(C2)C(=O)O)C4CC4
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N1CCN(CC1)c1cc2c(cc1F)CC(=CN2C1CC1)C(=O)O)C)N)C
InChI	1/C26H36FN5O4/c1-15(2)10-21(28)24(33)29-16(3)25(34)31-8-6-30(7-9-31)23-13-22-17(12-20(23)27)11-18(26(35)36)14-32(22)19-4-5-19/h12-16,19,21H,4-11,28H2,1-3H3,(H,29,33)(H,35,36)/f/h29,35H
InChI_3D	1S/C26H36FN5O4/c1-15(2)10-21(28)24(33)29-16(3)25(34)31-8-6-30(7-9-31)23-13-22-17(12-20(23)27)11-18(26(35)36)14-32(22)19-4-5-19/h12-16,19,21H,4-11,28H2,1-3H3,(H,29,33)(H,35,36)/t16-,21-/m0/s1
AuxInfo	1/1/N:21,22,20,13,14,15,16,17,18,23,12,1,2,7,26,24,3,8,19,6,25,4,5,11,10,9,36,30,31,28,29,27,34,33,32,35/E:(1,2)(4,5)(6,7)(8,9)(35,36)/F:21,22,20,13,14,15,16,17,18,23,12,1,2,7,26,24,3,8,19,6,25,4,5,11,10,9,36,30,31,28,29,27,34,33,35,32/E:(1,2)(4,5)(6,7)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s8;;;s3s8;;s13;;;s15;s16;s13s14;;;;;s10s20;s11s23;s21s22s23;s4s7s19;s5s15s16;s10s17s18;s25;s11s24;d9;d10;d11;s9;s6;s1;s2;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s30;s30;s31;s35;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4789,3.0037,0;-4.9844,4.8653,0;2.6039,-.5053,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-3.4848,5.0037,0;-6.9903,6.8594,0;-5.9933,7.8623,0;-5.9873,5.8623,0;-3.4818,4.0037,0;-5.9844,4.8623,0;-5.9903,6.8623,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;-6.9844,4.8594,0;-4.4818,4.0007,0;4.3381,-1.5121,0;-4.3434,2.5011,0;-4.4869,5.7328,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.923,-.8903,0;2.2806,-.8867,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-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;2.1255,3.3511,0;-3.9848,5.0022,0;-2.9848,5.0052,0;-3.4863,5.5037,0;-6.9888,6.3594,0;-6.9918,7.3594,0;-7.4903,6.8579,0;-6.4933,7.8608,0;-5.4933,7.8638,0;-5.9947,8.3623,0;-6.4873,5.8608,0;-5.4873,5.8638,0;-2.9818,4.0052,0;-5.9829,4.3623,0;-5.4903,6.8638,0;-7.2331,4.4256,0;-7.2356,5.2916,0;-4.7305,3.567,0;5.6441,-.2695,0;
Duplicates	CHEMBL5197846_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197846_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197846_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197846_p0.sdf