CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185459_p0 (2527250)

Formula C₂₇H₃₀FN₅O₃

MW 491.57

InChIKey CJVXBVOUNQFMAH-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.8199

PSA 95.47

MR 145.111

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.47745

PM7_Total_Energy_ev -6002.95005

PM7_Electronic_Energy_ev -52220.49713

PM7_Dipole_Debye 12.11722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 506.06

PM7_COSMO_Volue_cubic_ang 578.31

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 2.990235453840186

OPENEYE_Name ~{N}-[4-(cyclopropylmethylcarbamoyl)phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxamide

SMILES c1cc(ccc1C(=O)NCC2CC2)NC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CCNCC5)CC

Canonical_SMILES CCn1cc(C(=O)Nc2ccc(cc2)C(=O)NCC2CC2)c(=O)c2c1cc(N1CCNCC1)c(c2)F

InChI 1/C27H30FN5O3/c1-2-32-16-21(25(34)20-13-22(28)24(14-23(20)32)33-11-9-29-10-12-33)27(36)31-19-7-5-18(6-8-19)26(35)30-15-17-3-4-17/h5-8,13-14,16-17,29H,2-4,9-12,15H2,1H3,(H,30,35)(H,31,36)/f/h30-31H

InChI_3D 1S/C27H30FN5O3/c1-2-32-16-21(25(34)20-13-22(28)24(14-23(20)32)33-11-9-29-10-12-33)27(36)31-19-7-5-18(6-8-19)26(35)30-15-17-3-4-17/h5-8,13-14,16-17,29H,2-4,9-12,15H2,1H3,(H,30,35)(H,31,36)

AuxInfo 1/1/N:25,27,18,19,1,2,3,4,20,21,22,23,5,6,26,13,24,8,11,7,15,12,9,10,14,16,17,36,28,32,31,29,30,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s8;s15;;s18;;;s20;s21;s18s19;;s24;s25;s20s21;s9s13s27;s10s22s23;s11s17;s16s26;d14;d16;d17;s12;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s32;/rC:6.9437,-2.0345,0;7.8196,-.5368,0;6.076,-1.527,0;6.9519,-.0294,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;7.8111,-1.5368,0;1.7414,1.0089,0;0,1.0089,0;6.0757,-.5219,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;8.6743,-2.0417,0;4.3437,-.5122,0;11.5697,-3.8747,0;12.5555,-3.7069,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;11.917,-2.9349,0;2.6183,3.5125,0;10.4063,-2.0514,0;2.6154,2.5125,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;5.2125,-.017,0;9.5431,-1.5466,0;2.5983,-1.5053,0;8.6687,-3.0417,0;4.3381,-1.5121,0;-.8653,-.5013,0;6.9416,-2.5345,0;8.2544,-.2899,0;5.6423,-1.7759,0;6.9562,.4706,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;11.5669,-4.3747,0;11.0777,-3.7853,0;12.9902,-3.4598,0;12.7235,-4.1778,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;12.2408,-2.5539,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;10.1539,-2.483,0;10.6588,-1.6198,0;3.1154,2.511,0;2.1154,2.514,0;-3.0451,2.755,0;5.2153,.483,0;9.5459,-1.0466,0;

Duplicates CHEMBL5185459_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p0.sdf

Formula	C₂₇H₃₀FN₅O₃
MW	491.57
InChIKey	CJVXBVOUNQFMAH-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.8199
PSA	95.47
MR	145.111
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.47745
PM7_Total_Energy_ev	-6002.95005
PM7_Electronic_Energy_ev	-52220.49713
PM7_Dipole_Debye	12.11722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	506.06
PM7_COSMO_Volue_cubic_ang	578.31
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	2.990235453840186
OPENEYE_Name	~{N}-[4-(cyclopropylmethylcarbamoyl)phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxamide
SMILES	c1cc(ccc1C(=O)NCC2CC2)NC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CCNCC5)CC
Canonical_SMILES	CCn1cc(C(=O)Nc2ccc(cc2)C(=O)NCC2CC2)c(=O)c2c1cc(N1CCNCC1)c(c2)F
InChI	1/C27H30FN5O3/c1-2-32-16-21(25(34)20-13-22(28)24(14-23(20)32)33-11-9-29-10-12-33)27(36)31-19-7-5-18(6-8-19)26(35)30-15-17-3-4-17/h5-8,13-14,16-17,29H,2-4,9-12,15H2,1H3,(H,30,35)(H,31,36)/f/h30-31H
InChI_3D	1S/C27H30FN5O3/c1-2-32-16-21(25(34)20-13-22(28)24(14-23(20)32)33-11-9-29-10-12-33)27(36)31-19-7-5-18(6-8-19)26(35)30-15-17-3-4-17/h5-8,13-14,16-17,29H,2-4,9-12,15H2,1H3,(H,30,35)(H,31,36)
AuxInfo	1/1/N:25,27,18,19,1,2,3,4,20,21,22,23,5,6,26,13,24,8,11,7,15,12,9,10,14,16,17,36,28,32,31,29,30,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s8;s15;;s18;;;s20;s21;s18s19;;s24;s25;s20s21;s9s13s27;s10s22s23;s11s17;s16s26;d14;d16;d17;s12;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s32;/rC:6.9437,-2.0345,0;7.8196,-.5368,0;6.076,-1.527,0;6.9519,-.0294,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;7.8111,-1.5368,0;1.7414,1.0089,0;0,1.0089,0;6.0757,-.5219,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;8.6743,-2.0417,0;4.3437,-.5122,0;11.5697,-3.8747,0;12.5555,-3.7069,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;11.917,-2.9349,0;2.6183,3.5125,0;10.4063,-2.0514,0;2.6154,2.5125,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;5.2125,-.017,0;9.5431,-1.5466,0;2.5983,-1.5053,0;8.6687,-3.0417,0;4.3381,-1.5121,0;-.8653,-.5013,0;6.9416,-2.5345,0;8.2544,-.2899,0;5.6423,-1.7759,0;6.9562,.4706,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;11.5669,-4.3747,0;11.0777,-3.7853,0;12.9902,-3.4598,0;12.7235,-4.1778,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;12.2408,-2.5539,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;10.1539,-2.483,0;10.6588,-1.6198,0;3.1154,2.511,0;2.1154,2.514,0;-3.0451,2.755,0;5.2153,.483,0;9.5459,-1.0466,0;
Duplicates	CHEMBL5185459_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p0.sdf