CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196976_p0 (2539823)

Formula C₂₅H₃₀FN₃O₂

MW 423.53

InChIKey VMLCVZRADGYCEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 4.8375

PSA 58.36

MR 123.015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.2006

PM7_Total_Energy_ev -5089.49876

PM7_Electronic_Energy_ev -44779.40365

PM7_Dipole_Debye 3.5257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 439.93

PM7_COSMO_Volue_cubic_ang 552.33

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.6708335034217794

OPENEYE_Name 2-[6-[ethyl-[(4-fluorophenyl)methyl]amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCCN(Cc3ccc(cc3)F)CC)O

Canonical_SMILES CCN(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

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

AuxInfo 1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;2.6025,.5004,0;-2.5966,9.5077,0;-1.7291,11.0102,0;2.6026,-1.5048,0;-3.4672,10.0103,0;-2.5997,11.5128,0;1.7327,-.0036,0;-1.732,10.0102,0;1.7284,-1.0087,0;-3.4731,11.0154,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-4.3391,11.5154,0;3.9005,.2499,0;3.9061,-1.2495,0;2.6024,1.0004,0;-2.5959,9.0077,0;-1.2958,11.2596,0;2.6048,-2.0048,0;-3.8994,9.759,0;-2.5982,12.0128,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;

Duplicates CHEMBL5196976_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p0.sdf

Formula	C₂₅H₃₀FN₃O₂
MW	423.53
InChIKey	VMLCVZRADGYCEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	4.8375
PSA	58.36
MR	123.015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.2006
PM7_Total_Energy_ev	-5089.49876
PM7_Electronic_Energy_ev	-44779.40365
PM7_Dipole_Debye	3.5257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	439.93
PM7_COSMO_Volue_cubic_ang	552.33
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.6708335034217794
OPENEYE_Name	2-[6-[ethyl-[(4-fluorophenyl)methyl]amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCCN(Cc3ccc(cc3)F)CC)O
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;2.6025,.5004,0;-2.5966,9.5077,0;-1.7291,11.0102,0;2.6026,-1.5048,0;-3.4672,10.0103,0;-2.5997,11.5128,0;1.7327,-.0036,0;-1.732,10.0102,0;1.7284,-1.0087,0;-3.4731,11.0154,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-4.3391,11.5154,0;3.9005,.2499,0;3.9061,-1.2495,0;2.6024,1.0004,0;-2.5959,9.0077,0;-1.2958,11.2596,0;2.6048,-2.0048,0;-3.8994,9.759,0;-2.5982,12.0128,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;
Duplicates	CHEMBL5196976_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196976_p0.sdf