CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196976_p7 (2539824)

Formula C₂₅H₃₁FN₃O₂

MW 424.54

InChIKey VMLCVZRADGYCEC-HRFPNKHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 3.4204

PSA 59.56

MR 124.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.28297

PM7_Total_Energy_ev -5096.68813

PM7_Electronic_Energy_ev -45162.13545

PM7_Dipole_Debye 19.64258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.816

PM7_LUMO_Energy_ev -4.102

PM7_COSMO_Area_square_ang 444.65

PM7_COSMO_Volue_cubic_ang 553.54

PM7_Electron_Affinity_ev 4.102

PM7_Ionization_Energy_ev 10.816

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev -7.459

PM7_Electronigativity_ev 7.459

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 8.286666815609175

OPENEYE_Name (~{R})-ethyl-[(4-fluorophenyl)methyl]-[6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCC[NH+](Cc3ccc(cc3)F)CC)O

Canonical_SMILES CC[N@@H+](Cc1ccc(cc1)F)CCCCCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C25H30FN3O2/c1-2-28(19-20-11-13-21(26)14-12-20)17-7-3-4-8-18-29-25(31)16-15-23(27-29)22-9-5-6-10-24(22)30/h5-6,9-16,30H,2-4,7-8,17-19H2,1H3/p+1/fC25H31FN3O2/h28H/q+1

InChI_3D 1S/C25H30FN3O2/c1-2-28(19-20-11-13-21(26)14-12-20)17-7-3-4-8-18-29-25(31)16-15-23(27-29)22-9-5-6-10-24(22)30/h5-6,9-16,30H,2-4,7-8,17-19H2,1H3/p+1

AuxInfo 1/1/N:17,24,20,19,1,2,22,21,3,6,4,5,7,8,13,14,25,23,18,10,12,9,15,11,16,31,26,28,27,30,29/E:(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;s9s13;s14;;s10;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s28;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;2.6025,.5004,0;2.4975,9.8777,0;2.4975,8.1427,0;2.6026,-1.5048,0;3.5027,9.8777,0;3.5027,8.1427,0;1.7327,-.0036,0;2,9.0102,0;1.7284,-1.0087,0;4.0104,9.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;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;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;5.0104,9.0102,0;3.9005,.2499,0;3.9061,-1.2495,0;2.6024,1.0004,0;2.2469,10.3104,0;2.2469,7.7101,0;2.6048,-2.0048,0;3.7514,10.3114,0;3.7514,7.709,0;0,-.5,0;-1.3001,.247,0;.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;.8639,-2.0101,0;-.5,9.0102,0;

Duplicates CHEMBL5196976_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p7.sdf

Formula	C₂₅H₃₁FN₃O₂
MW	424.54
InChIKey	VMLCVZRADGYCEC-HRFPNKHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	3.4204
PSA	59.56
MR	124.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.28297
PM7_Total_Energy_ev	-5096.68813
PM7_Electronic_Energy_ev	-45162.13545
PM7_Dipole_Debye	19.64258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.816
PM7_LUMO_Energy_ev	-4.102
PM7_COSMO_Area_square_ang	444.65
PM7_COSMO_Volue_cubic_ang	553.54
PM7_Electron_Affinity_ev	4.102
PM7_Ionization_Energy_ev	10.816
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	-7.459
PM7_Electronigativity_ev	7.459
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	8.286666815609175
OPENEYE_Name	(~{R})-ethyl-[(4-fluorophenyl)methyl]-[6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCC[NH+](Cc3ccc(cc3)F)CC)O
Canonical_SMILES	CC[N@@H+](Cc1ccc(cc1)F)CCCCCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C25H30FN3O2/c1-2-28(19-20-11-13-21(26)14-12-20)17-7-3-4-8-18-29-25(31)16-15-23(27-29)22-9-5-6-10-24(22)30/h5-6,9-16,30H,2-4,7-8,17-19H2,1H3/p+1/fC25H31FN3O2/h28H/q+1
InChI_3D	1S/C25H30FN3O2/c1-2-28(19-20-11-13-21(26)14-12-20)17-7-3-4-8-18-29-25(31)16-15-23(27-29)22-9-5-6-10-24(22)30/h5-6,9-16,30H,2-4,7-8,17-19H2,1H3/p+1
AuxInfo	1/1/N:17,24,20,19,1,2,22,21,3,6,4,5,7,8,13,14,25,23,18,10,12,9,15,11,16,31,26,28,27,30,29/E:(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;s9s13;s14;;s10;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s28;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;2.6025,.5004,0;2.4975,9.8777,0;2.4975,8.1427,0;2.6026,-1.5048,0;3.5027,9.8777,0;3.5027,8.1427,0;1.7327,-.0036,0;2,9.0102,0;1.7284,-1.0087,0;4.0104,9.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;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;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;5.0104,9.0102,0;3.9005,.2499,0;3.9061,-1.2495,0;2.6024,1.0004,0;2.2469,10.3104,0;2.2469,7.7101,0;2.6048,-2.0048,0;3.7514,10.3114,0;3.7514,7.709,0;0,-.5,0;-1.3001,.247,0;.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;.8639,-2.0101,0;-.5,9.0102,0;
Duplicates	CHEMBL5196976_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p7.sdf