CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194546_p7 (2537159)

Formula C₂₁H₂₂FN₄O

MW 365.43

InChIKey FLOIPCBLJYBYJP-BVNVTQLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.6063

PSA 64.74

MR 115.777

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.81046

PM7_Total_Energy_ev -4374.71432

PM7_Electronic_Energy_ev -34322.16121

PM7_Dipole_Debye 40.71767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -4.179

PM7_COSMO_Area_square_ang 372.08

PM7_COSMO_Volue_cubic_ang 429.01

PM7_Electron_Affinity_ev 4.179

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 6.155

PM7_Global_Hardness_ev 3.0775

PM7_Global_Softness_ev 0.3249390739236393

PM7_Chemical_Potential_ev -7.2565

PM7_Electronigativity_ev 7.2565

PM7_Back_Donation_Energy_ev -0.769375

PM7_Electrophilicity_ev 8.555124654752234

OPENEYE_Name 6-fluoro-2-(4-piperazin-4-ium-1-ylphenyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)N5CC[NH2+]CC5

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)N1CC[NH2+]CC1

InChI 1/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)/p+1/fC21H22FN4O/h23-24H/q+1

InChI_3D 1S/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)/p+1

AuxInfo 1/1/N:1,2,3,4,16,17,18,19,20,21,5,6,8,13,12,10,9,11,7,14,15,27,24,23,22,25,26/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s6d7;s3d4;s5d6;s8d10;s9;s10;s16;;;s18;s19;s11s14;s15s17;s18s19;s12s20s21;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;/rC:-.0001,-4.0156,0;1.7349,-4.0156,0;-.0001,-3.0104,0;1.7349,-3.0104,0;1.3674,-8.784,0;-.1326,-7.918,0;1.3674,-7.0519,0;.8674,-4.5131,0;1.8674,-7.918,0;1.6764,-6.1009,0;.3674,-7.0519,0;.8674,-2.5027,0;.3674,-8.784,0;.8674,-5.5131,0;2.8562,-8.067,0;2.6883,-5.8263,0;3.5146,-6.3896,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.0584,-6.1009,0;3.5893,-7.3868,0;.8674,.5075,0;.8674,-1.5027,0;3.151,-9.0226,0;-.1326,-9.65,0;-.4327,-4.2662,0;2.1675,-4.2662,0;-.4338,-2.7617,0;2.1686,-2.7617,0;1.6174,-9.217,0;-.6326,-7.918,0;2.4383,-5.3933,0;3.0548,-5.4862,0;3.6972,-5.9242,0;4.009,-6.4642,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-.4171,-5.9464,0;4.0547,-7.5695,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL5194546_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p7.sdf

Formula	C₂₁H₂₂FN₄O
MW	365.43
InChIKey	FLOIPCBLJYBYJP-BVNVTQLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.6063
PSA	64.74
MR	115.777
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.81046
PM7_Total_Energy_ev	-4374.71432
PM7_Electronic_Energy_ev	-34322.16121
PM7_Dipole_Debye	40.71767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-4.179
PM7_COSMO_Area_square_ang	372.08
PM7_COSMO_Volue_cubic_ang	429.01
PM7_Electron_Affinity_ev	4.179
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	6.155
PM7_Global_Hardness_ev	3.0775
PM7_Global_Softness_ev	0.3249390739236393
PM7_Chemical_Potential_ev	-7.2565
PM7_Electronigativity_ev	7.2565
PM7_Back_Donation_Energy_ev	-0.769375
PM7_Electrophilicity_ev	8.555124654752234
OPENEYE_Name	6-fluoro-2-(4-piperazin-4-ium-1-ylphenyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)N5CC[NH2+]CC5
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)N1CC[NH2+]CC1
InChI	1/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)/p+1/fC21H22FN4O/h23-24H/q+1
InChI_3D	1S/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)/p+1
AuxInfo	1/1/N:1,2,3,4,16,17,18,19,20,21,5,6,8,13,12,10,9,11,7,14,15,27,24,23,22,25,26/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s6d7;s3d4;s5d6;s8d10;s9;s10;s16;;;s18;s19;s11s14;s15s17;s18s19;s12s20s21;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;/rC:-.0001,-4.0156,0;1.7349,-4.0156,0;-.0001,-3.0104,0;1.7349,-3.0104,0;1.3674,-8.784,0;-.1326,-7.918,0;1.3674,-7.0519,0;.8674,-4.5131,0;1.8674,-7.918,0;1.6764,-6.1009,0;.3674,-7.0519,0;.8674,-2.5027,0;.3674,-8.784,0;.8674,-5.5131,0;2.8562,-8.067,0;2.6883,-5.8263,0;3.5146,-6.3896,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.0584,-6.1009,0;3.5893,-7.3868,0;.8674,.5075,0;.8674,-1.5027,0;3.151,-9.0226,0;-.1326,-9.65,0;-.4327,-4.2662,0;2.1675,-4.2662,0;-.4338,-2.7617,0;2.1686,-2.7617,0;1.6174,-9.217,0;-.6326,-7.918,0;2.4383,-5.3933,0;3.0548,-5.4862,0;3.6972,-5.9242,0;4.009,-6.4642,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-.4171,-5.9464,0;4.0547,-7.5695,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL5194546_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p7.sdf