CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195180_p7 (2537863)

Formula C₂₂H₂₅FN₃O₂

MW 382.46

InChIKey PDHHVQUAPGIGGV-BXKMITDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.81

logP 2.2501

PSA 59.56

MR 109.852

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.27065

PM7_Total_Energy_ev -4647.05771

PM7_Electronic_Energy_ev -37343.81701

PM7_Dipole_Debye 7.95269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.443

PM7_LUMO_Energy_ev -3.97

PM7_COSMO_Area_square_ang 403.81

PM7_COSMO_Volue_cubic_ang 467.25

PM7_Electron_Affinity_ev 3.97

PM7_Ionization_Energy_ev 11.443

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -7.7065

PM7_Electronigativity_ev 7.7065

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 7.9472958985681785

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

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCC[NH+](Cc3cccc(c3)F)CC)O

Canonical_SMILES CC[N@H+](Cc1cccc(c1)F)CCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3/p+1/fC22H25FN3O2/h25H/q+1

InChI_3D 1S/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3/p+1

AuxInfo 1/1/N:17,21,1,2,3,19,5,7,4,6,13,14,22,20,8,18,10,12,9,15,11,16,28,23,25,24,27,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;d13;s9s13;s14;;s10;;s19;s17;s19;d15;s16s20s23;s18s21s22;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;s27;s25;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;.8697,9.5115,0;2.6025,.5004,0;.8653,8.5115,0;2.6026,-1.5048,0;-.0001,10.0154,0;-.8698,8.5141,0;1.7327,-.0036,0;0,8.0102,0;1.7284,-1.0087,0;-.8743,9.5192,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2,6.0102,0;0,7.0102,0;0,4.0102,0;0,3.0102,0;1,6.0102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;-1.7396,10.0205,0;3.9005,.2499,0;3.9061,-1.2495,0;1.3034,9.7602,0;2.6024,1.0004,0;1.298,8.2608,0;2.6048,-2.0048,0;.0021,10.5154,0;-1.3024,8.2634,0;0,-.5,0;-1.3001,.247,0;2,5.5102,0;2,6.5102,0;2.5,6.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,4.0102,0;-.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1,6.5102,0;1,5.5102,0;.5,5.0102,0;-.5,5.0102,0;.8639,-2.0101,0;-.5,6.0102,0;

Duplicates CHEMBL5195180_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p7.sdf

Formula	C₂₂H₂₅FN₃O₂
MW	382.46
InChIKey	PDHHVQUAPGIGGV-BXKMITDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.81
logP	2.2501
PSA	59.56
MR	109.852
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.27065
PM7_Total_Energy_ev	-4647.05771
PM7_Electronic_Energy_ev	-37343.81701
PM7_Dipole_Debye	7.95269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.443
PM7_LUMO_Energy_ev	-3.97
PM7_COSMO_Area_square_ang	403.81
PM7_COSMO_Volue_cubic_ang	467.25
PM7_Electron_Affinity_ev	3.97
PM7_Ionization_Energy_ev	11.443
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-7.7065
PM7_Electronigativity_ev	7.7065
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	7.9472958985681785
OPENEYE_Name	(~{S})-ethyl-[(3-fluorophenyl)methyl]-[3-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]propyl]ammonium
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCC[NH+](Cc3cccc(c3)F)CC)O
Canonical_SMILES	CC[N@H+](Cc1cccc(c1)F)CCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3/p+1/fC22H25FN3O2/h25H/q+1
InChI_3D	1S/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3/p+1
AuxInfo	1/1/N:17,21,1,2,3,19,5,7,4,6,13,14,22,20,8,18,10,12,9,15,11,16,28,23,25,24,27,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;d13;s9s13;s14;;s10;;s19;s17;s19;d15;s16s20s23;s18s21s22;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;s27;s25;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;.8697,9.5115,0;2.6025,.5004,0;.8653,8.5115,0;2.6026,-1.5048,0;-.0001,10.0154,0;-.8698,8.5141,0;1.7327,-.0036,0;0,8.0102,0;1.7284,-1.0087,0;-.8743,9.5192,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2,6.0102,0;0,7.0102,0;0,4.0102,0;0,3.0102,0;1,6.0102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;-1.7396,10.0205,0;3.9005,.2499,0;3.9061,-1.2495,0;1.3034,9.7602,0;2.6024,1.0004,0;1.298,8.2608,0;2.6048,-2.0048,0;.0021,10.5154,0;-1.3024,8.2634,0;0,-.5,0;-1.3001,.247,0;2,5.5102,0;2,6.5102,0;2.5,6.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,4.0102,0;-.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1,6.5102,0;1,5.5102,0;.5,5.0102,0;-.5,5.0102,0;.8639,-2.0101,0;-.5,6.0102,0;
Duplicates	CHEMBL5195180_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p7.sdf