CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190924_p7 (2533189)

Formula C₂₇H₃₄FN₄O₃

MW 481.59

InChIKey UUODPXIRRTZBLM-NXISWJRBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 3.4518

PSA 88.66

MR 138.585

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.87373

PM7_Total_Energy_ev -5865.40711

PM7_Electronic_Energy_ev -59262.75064

PM7_Dipole_Debye 15.73565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.89

PM7_LUMO_Energy_ev -3.563

PM7_COSMO_Area_square_ang 443.07

PM7_COSMO_Volue_cubic_ang 610.61

PM7_Electron_Affinity_ev 3.563

PM7_Ionization_Energy_ev 10.89

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -7.2265

PM7_Electronigativity_ev 7.2265

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 7.1273784973386105

OPENEYE_Name (~{S})-6-[3-(5-acetamido-2-hydroxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl-ethyl-[(3-fluorophenyl)methyl]ammonium

SMILES c1cc(cc(c1)F)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)NC(=O)C

Canonical_SMILES CC[N@H+](Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(ccc1O)NC(=O)C

InChI 1/C27H33FN4O3/c1-3-31(19-21-9-8-10-22(28)17-21)15-6-4-5-7-16-32-27(35)14-12-25(30-32)24-18-23(29-20(2)33)11-13-26(24)34/h8-14,17-18,34H,3-7,15-16,19H2,1-2H3,(H,29,33)/p+1/fC27H34FN4O3/h29,31H/q+1

InChI_3D 1S/C27H33FN4O3/c1-3-31(19-21-9-8-10-22(28)17-21)15-6-4-5-7-16-32-27(35)14-12-25(30-32)24-18-23(29-20(2)33)11-13-26(24)34/h8-14,17-18,34H,3-7,15-16,19H2,1-2H3,(H,29,33)/p+1

AuxInfo 1/1/N:19,18,26,22,21,24,23,1,2,5,3,13,4,14,27,25,7,6,20,17,9,12,10,8,15,11,16,35,30,28,31,29,33,34,32/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d6;s4d8;d5s7;;d13;s8s13;s14;;s17;;s9;;s21;s21;s22;s23;s19;s24;d15;s16s25s28;s10s17;s20s26s27;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s34;s31;/rC:3.5013,9.8799,0;2.5013,9.8755,0;3.4723,-1.0008,0;2.6026,-1.5048,0;4.0052,9.0101,0;2.6025,.5004,0;2.5039,8.1404,0;1.7327,-.0036,0;2,9.0102,0;3.4679,-.0008,0;1.7284,-1.0087,0;3.509,8.1359,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3315,1.5006,0;3.4647,1.9992,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;4.3331,.5006,0;0,9.0102,0;-1.7349,2.0002,0;5.1968,2.0019,0;.8631,-1.5101,0;4.0103,7.2706,0;3.75,10.3136,0;2.2506,10.3082,0;3.9061,-1.2495,0;2.6048,-2.0048,0;4.5052,9.0123,0;2.6024,1.0004,0;2.2532,7.7078,0;0,-.5,0;-1.3001,.247,0;3.714,2.4326,0;3.2154,1.5658,0;3.0313,2.2485,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.5,5.0102,0;.5,5.0102,0;.5,6.0102,0;-.5,6.0102,0;-.5,4.0102,0;.5,4.0102,0;.5,7.0102,0;-.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;4.7665,.2512,0;.8639,-2.0101,0;-.5,9.0102,0;

Duplicates CHEMBL5190924_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p7.sdf

Formula	C₂₇H₃₄FN₄O₃
MW	481.59
InChIKey	UUODPXIRRTZBLM-NXISWJRBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	3.4518
PSA	88.66
MR	138.585
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.87373
PM7_Total_Energy_ev	-5865.40711
PM7_Electronic_Energy_ev	-59262.75064
PM7_Dipole_Debye	15.73565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.89
PM7_LUMO_Energy_ev	-3.563
PM7_COSMO_Area_square_ang	443.07
PM7_COSMO_Volue_cubic_ang	610.61
PM7_Electron_Affinity_ev	3.563
PM7_Ionization_Energy_ev	10.89
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-7.2265
PM7_Electronigativity_ev	7.2265
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	7.1273784973386105
OPENEYE_Name	(~{S})-6-[3-(5-acetamido-2-hydroxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl-ethyl-[(3-fluorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)F)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)NC(=O)C
Canonical_SMILES	CC[N@H+](Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(ccc1O)NC(=O)C
InChI	1/C27H33FN4O3/c1-3-31(19-21-9-8-10-22(28)17-21)15-6-4-5-7-16-32-27(35)14-12-25(30-32)24-18-23(29-20(2)33)11-13-26(24)34/h8-14,17-18,34H,3-7,15-16,19H2,1-2H3,(H,29,33)/p+1/fC27H34FN4O3/h29,31H/q+1
InChI_3D	1S/C27H33FN4O3/c1-3-31(19-21-9-8-10-22(28)17-21)15-6-4-5-7-16-32-27(35)14-12-25(30-32)24-18-23(29-20(2)33)11-13-26(24)34/h8-14,17-18,34H,3-7,15-16,19H2,1-2H3,(H,29,33)/p+1
AuxInfo	1/1/N:19,18,26,22,21,24,23,1,2,5,3,13,4,14,27,25,7,6,20,17,9,12,10,8,15,11,16,35,30,28,31,29,33,34,32/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d6;s4d8;d5s7;;d13;s8s13;s14;;s17;;s9;;s21;s21;s22;s23;s19;s24;d15;s16s25s28;s10s17;s20s26s27;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s34;s31;/rC:3.5013,9.8799,0;2.5013,9.8755,0;3.4723,-1.0008,0;2.6026,-1.5048,0;4.0052,9.0101,0;2.6025,.5004,0;2.5039,8.1404,0;1.7327,-.0036,0;2,9.0102,0;3.4679,-.0008,0;1.7284,-1.0087,0;3.509,8.1359,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3315,1.5006,0;3.4647,1.9992,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;4.3331,.5006,0;0,9.0102,0;-1.7349,2.0002,0;5.1968,2.0019,0;.8631,-1.5101,0;4.0103,7.2706,0;3.75,10.3136,0;2.2506,10.3082,0;3.9061,-1.2495,0;2.6048,-2.0048,0;4.5052,9.0123,0;2.6024,1.0004,0;2.2532,7.7078,0;0,-.5,0;-1.3001,.247,0;3.714,2.4326,0;3.2154,1.5658,0;3.0313,2.2485,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.5,5.0102,0;.5,5.0102,0;.5,6.0102,0;-.5,6.0102,0;-.5,4.0102,0;.5,4.0102,0;.5,7.0102,0;-.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;4.7665,.2512,0;.8639,-2.0101,0;-.5,9.0102,0;
Duplicates	CHEMBL5190924_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p7.sdf