CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185459_p7 (2527251)

Formula C₂₇H₃₁FN₅O₃

MW 492.57

InChIKey CJVXBVOUNQFMAH-PJIQDVBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 4.0341

PSA 100.05

MR 146.074

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.34161

PM7_Total_Energy_ev -6009.81458

PM7_Electronic_Energy_ev -52897.47573

PM7_Dipole_Debye 47.38893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.135

PM7_LUMO_Energy_ev -4.176

PM7_COSMO_Area_square_ang 504.86

PM7_COSMO_Volue_cubic_ang 579.23

PM7_Electron_Affinity_ev 4.176

PM7_Ionization_Energy_ev 10.135

PM7_Energy_Gap_ev 5.959

PM7_Global_Hardness_ev 2.9795

PM7_Global_Softness_ev 0.33562678301728477

PM7_Chemical_Potential_ev -7.1555

PM7_Electronigativity_ev 7.1555

PM7_Back_Donation_Energy_ev -0.744875

PM7_Electrophilicity_ev 8.592243706997818

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

SMILES c1cc(ccc1C(=O)NCC2CC2)NC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CC[NH2+]CC5)CC

Canonical_SMILES CCn1cc(C(=O)Nc2ccc(cc2)C(=O)NCC2CC2)c(=O)c2c1cc(N1CC[NH2+]CC1)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)/p+1/fC27H31FN5O3/h29-31H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;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;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;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;-3.1033,2.417,0;5.2153,.483,0;9.5459,-1.0466,0;-2.7829,2.9759,0;

Duplicates CHEMBL5185459_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p7.sdf

Formula	C₂₇H₃₁FN₅O₃
MW	492.57
InChIKey	CJVXBVOUNQFMAH-PJIQDVBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	4.0341
PSA	100.05
MR	146.074
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.34161
PM7_Total_Energy_ev	-6009.81458
PM7_Electronic_Energy_ev	-52897.47573
PM7_Dipole_Debye	47.38893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.135
PM7_LUMO_Energy_ev	-4.176
PM7_COSMO_Area_square_ang	504.86
PM7_COSMO_Volue_cubic_ang	579.23
PM7_Electron_Affinity_ev	4.176
PM7_Ionization_Energy_ev	10.135
PM7_Energy_Gap_ev	5.959
PM7_Global_Hardness_ev	2.9795
PM7_Global_Softness_ev	0.33562678301728477
PM7_Chemical_Potential_ev	-7.1555
PM7_Electronigativity_ev	7.1555
PM7_Back_Donation_Energy_ev	-0.744875
PM7_Electrophilicity_ev	8.592243706997818
OPENEYE_Name	~{N}-[4-(cyclopropylmethylcarbamoyl)phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxamide
SMILES	c1cc(ccc1C(=O)NCC2CC2)NC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CC[NH2+]CC5)CC
Canonical_SMILES	CCn1cc(C(=O)Nc2ccc(cc2)C(=O)NCC2CC2)c(=O)c2c1cc(N1CC[NH2+]CC1)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)/p+1/fC27H31FN5O3/h29-31H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;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;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;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;-3.1033,2.417,0;5.2153,.483,0;9.5459,-1.0466,0;-2.7829,2.9759,0;
Duplicates	CHEMBL5185459_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185459_p7.sdf