CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199441_p7 (2542403)

Formula C₂₄H₂₉FN₄O

MW 408.52

InChIKey HOXJGCVNEDRYOD-WVKYTJCINA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.3372

PSA 76.97

MR 126.927

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 338.99615

PM7_Total_Energy_ev -4829.0116

PM7_Electronic_Energy_ev -41255.34073

PM7_Dipole_Debye 59.9932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.186

PM7_LUMO_Energy_ev -7.198

PM7_COSMO_Area_square_ang 422.34

PM7_COSMO_Volue_cubic_ang 501.25

PM7_Electron_Affinity_ev 7.198

PM7_Ionization_Energy_ev 12.186

PM7_Energy_Gap_ev 4.988

PM7_Global_Hardness_ev 2.494

PM7_Global_Softness_ev 0.40096230954290296

PM7_Chemical_Potential_ev -9.692

PM7_Electronigativity_ev 9.692

PM7_Back_Donation_Energy_ev -0.6235

PM7_Electrophilicity_ev 18.832170008019247

OPENEYE_Name [1-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]-4-methyl-piperidin-1-ium-4-yl]ammonium

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5CCC(CC5)(C)[NH3+]

Canonical_SMILES Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1ccc(cc1)C[N@@H+]1CC[C@](CC1)(C)[NH3+]

InChI 1/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)/p+2/fC24H29FN4O/h26-27,29H/q+2

InChI_3D 1S/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)/p+2

AuxInfo 1/1/N:23,3,4,1,2,16,17,18,19,20,21,5,6,24,11,8,13,10,9,12,7,14,15,22,30,28,26,25,27,29/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s22;s11;s12s14;s15s19;s20s21s24;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s26;s28;s28;s27;s28;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-6.2012,8.5952,0;-4.496,8.8993,0;-5.0852,7.2706,0;-3.0671,5.6511,0;-6.0256,7.6107,0;-4.7088,6.3441,0;-1.7718,4.1135,0;-4.3205,7.9148,0;-5.4364,9.2395,0;-3.7114,6.4158,0;-6.8779,7.0876,0;-5.3058,5.4822,0;-.8675,.4975,0;.8675,.4975,0;-6.3006,5.3806,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-3.4714,7.3866,0;-7.0003,6.0951,0;0,2.0104,0;-1.1236,-1.3417,0;-7.719,7.6285,0;-5.612,10.2239,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-6.6714,8.7653,0;-4.1137,9.2215,0;-4.8356,5.3121,0;-5.367,4.9859,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.1404,4.907,0;-6.7267,5.1191,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0082,7.5748,0;-7.4739,5.935,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;.3221,2.3928,0;-1.4446,-1.725,0;

Duplicates CHEMBL5199441_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p7.sdf

Formula	C₂₄H₂₉FN₄O
MW	408.52
InChIKey	HOXJGCVNEDRYOD-WVKYTJCINA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.3372
PSA	76.97
MR	126.927
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	338.99615
PM7_Total_Energy_ev	-4829.0116
PM7_Electronic_Energy_ev	-41255.34073
PM7_Dipole_Debye	59.9932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.186
PM7_LUMO_Energy_ev	-7.198
PM7_COSMO_Area_square_ang	422.34
PM7_COSMO_Volue_cubic_ang	501.25
PM7_Electron_Affinity_ev	7.198
PM7_Ionization_Energy_ev	12.186
PM7_Energy_Gap_ev	4.988
PM7_Global_Hardness_ev	2.494
PM7_Global_Softness_ev	0.40096230954290296
PM7_Chemical_Potential_ev	-9.692
PM7_Electronigativity_ev	9.692
PM7_Back_Donation_Energy_ev	-0.6235
PM7_Electrophilicity_ev	18.832170008019247
OPENEYE_Name	[1-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-2-yl)phenyl]methyl]-4-methyl-piperidin-1-ium-4-yl]ammonium
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5CCC(CC5)(C)[NH3+]
Canonical_SMILES	Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1ccc(cc1)C[N@@H+]1CC[C@](CC1)(C)[NH3+]
InChI	1/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)/p+2/fC24H29FN4O/h26-27,29H/q+2
InChI_3D	1S/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)/p+2
AuxInfo	1/1/N:23,3,4,1,2,16,17,18,19,20,21,5,6,24,11,8,13,10,9,12,7,14,15,22,30,28,26,25,27,29/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s22;s11;s12s14;s15s19;s20s21s24;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s26;s28;s28;s27;s28;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-6.2012,8.5952,0;-4.496,8.8993,0;-5.0852,7.2706,0;-3.0671,5.6511,0;-6.0256,7.6107,0;-4.7088,6.3441,0;-1.7718,4.1135,0;-4.3205,7.9148,0;-5.4364,9.2395,0;-3.7114,6.4158,0;-6.8779,7.0876,0;-5.3058,5.4822,0;-.8675,.4975,0;.8675,.4975,0;-6.3006,5.3806,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-3.4714,7.3866,0;-7.0003,6.0951,0;0,2.0104,0;-1.1236,-1.3417,0;-7.719,7.6285,0;-5.612,10.2239,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-6.6714,8.7653,0;-4.1137,9.2215,0;-4.8356,5.3121,0;-5.367,4.9859,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.1404,4.907,0;-6.7267,5.1191,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0082,7.5748,0;-7.4739,5.935,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;.3221,2.3928,0;-1.4446,-1.725,0;
Duplicates	CHEMBL5199441_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p7.sdf