CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187202_p0_t1 (2529099)

Formula C₂₂H₂₂FN₄O₃

MW 409.44

InChIKey UBCQEJTWJOJEQV-YIFHLNRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 1.3871

PSA 78.22

MR 125.509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.10058

PM7_Total_Energy_ev -5086.22194

PM7_Electronic_Energy_ev -39994.75547

PM7_Dipole_Debye 5.87902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.853

PM7_LUMO_Energy_ev -6.093

PM7_COSMO_Area_square_ang 412.82

PM7_COSMO_Volue_cubic_ang 465.32

PM7_Electron_Affinity_ev 6.093

PM7_Ionization_Energy_ev 10.853

PM7_Energy_Gap_ev 4.76

PM7_Global_Hardness_ev 2.38

PM7_Global_Softness_ev 0.42016806722689076

PM7_Chemical_Potential_ev -8.473

PM7_Electronigativity_ev 8.473

PM7_Back_Donation_Energy_ev -0.595

PM7_Electrophilicity_ev 15.082296008403361

OPENEYE_Name 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]imidazol-3-ium-4-one

SMILES c1cc2c(cc1CC3=NC(=[NH+]C3=O)N4CCN(CC4)c5ccc(cc5)F)OCCO2

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)C1=[NH]C(=O)C(=N1)Cc1ccc2c(c1)OCCO2

InChI 1/C22H21FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,14H,7-13H2/p+1/fC22H22FN4O3/h25H/q+1

InChI_3D 1S/C22H22FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,14,25H,7-13H2

AuxInfo 1/1/N:1,5,6,2,3,4,16,17,18,19,20,21,22,7,8,12,9,13,10,11,14,15,30,23,26,24,25,27,28,29/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;;;s16;s17;;s20;s8s13;d13s15;s9s16s17;s15s18s19;s14d15;d14;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:-1.8101,5.5693,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-2.4047,6.3802,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-.4041,6.5876,0;-.8098,5.673,0;.8674,-1.4976,0;-1.9891,7.2958,0;-.9889,7.4008,0;.8674,-3.508,0;.3658,4.0549,0;1.3658,4.0536,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1705,9.024,0;-1.1703,9.129,0;-.222,4.8639,0;.0576,3.1021,0;.8674,-.4976,0;.8674,1.5126,0;1.6795,3.1038,0;1.9522,4.8636,0;-2.5823,8.1043,0;-.582,8.3143,0;.8674,-4.508,0;-2.0128,5.1122,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-2.902,6.3286,0;2.1686,-3.249,0;-.4338,-3.249,0;.0932,6.639,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.6554,9.1457,0;-2.1352,9.5228,0;-1.3076,9.6098,0;-.7204,9.3473,0;.1825,5.1578,0;-.6265,4.57,0;2.1554,2.9506,0;

Duplicates CHEMBL5187202_p0_t1;CHEMBL5187202_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t1.sdf

Formula	C₂₂H₂₂FN₄O₃
MW	409.44
InChIKey	UBCQEJTWJOJEQV-YIFHLNRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	1.3871
PSA	78.22
MR	125.509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.10058
PM7_Total_Energy_ev	-5086.22194
PM7_Electronic_Energy_ev	-39994.75547
PM7_Dipole_Debye	5.87902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.853
PM7_LUMO_Energy_ev	-6.093
PM7_COSMO_Area_square_ang	412.82
PM7_COSMO_Volue_cubic_ang	465.32
PM7_Electron_Affinity_ev	6.093
PM7_Ionization_Energy_ev	10.853
PM7_Energy_Gap_ev	4.76
PM7_Global_Hardness_ev	2.38
PM7_Global_Softness_ev	0.42016806722689076
PM7_Chemical_Potential_ev	-8.473
PM7_Electronigativity_ev	8.473
PM7_Back_Donation_Energy_ev	-0.595
PM7_Electrophilicity_ev	15.082296008403361
OPENEYE_Name	5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]imidazol-3-ium-4-one
SMILES	c1cc2c(cc1CC3=NC(=[NH+]C3=O)N4CCN(CC4)c5ccc(cc5)F)OCCO2
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)C1=[NH]C(=O)C(=N1)Cc1ccc2c(c1)OCCO2
InChI	1/C22H21FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,14H,7-13H2/p+1/fC22H22FN4O3/h25H/q+1
InChI_3D	1S/C22H22FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,14,25H,7-13H2
AuxInfo	1/1/N:1,5,6,2,3,4,16,17,18,19,20,21,22,7,8,12,9,13,10,11,14,15,30,23,26,24,25,27,28,29/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;;;s16;s17;;s20;s8s13;d13s15;s9s16s17;s15s18s19;s14d15;d14;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:-1.8101,5.5693,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-2.4047,6.3802,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-.4041,6.5876,0;-.8098,5.673,0;.8674,-1.4976,0;-1.9891,7.2958,0;-.9889,7.4008,0;.8674,-3.508,0;.3658,4.0549,0;1.3658,4.0536,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1705,9.024,0;-1.1703,9.129,0;-.222,4.8639,0;.0576,3.1021,0;.8674,-.4976,0;.8674,1.5126,0;1.6795,3.1038,0;1.9522,4.8636,0;-2.5823,8.1043,0;-.582,8.3143,0;.8674,-4.508,0;-2.0128,5.1122,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-2.902,6.3286,0;2.1686,-3.249,0;-.4338,-3.249,0;.0932,6.639,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.6554,9.1457,0;-2.1352,9.5228,0;-1.3076,9.6098,0;-.7204,9.3473,0;.1825,5.1578,0;-.6265,4.57,0;2.1554,2.9506,0;
Duplicates	CHEMBL5187202_p0_t1;CHEMBL5187202_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t1.sdf