CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188145_p7 (2530096)

Formula C₂₄H₂₉FN₄O

MW 408.52

InChIKey OYSDRARXQBTGGF-WVKYTJCINA-P

Entry_Date 2023-09-01

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 337.09056

PM7_Total_Energy_ev -4829.07073

PM7_Electronic_Energy_ev -42111.80609

PM7_Dipole_Debye 48.78478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.399

PM7_LUMO_Energy_ev -7.207

PM7_COSMO_Area_square_ang 420.51

PM7_COSMO_Volue_cubic_ang 502.6

PM7_Electron_Affinity_ev 7.207

PM7_Ionization_Energy_ev 12.399

PM7_Energy_Gap_ev 5.192

PM7_Global_Hardness_ev 2.596

PM7_Global_Softness_ev 0.3852080123266564

PM7_Chemical_Potential_ev -9.803

PM7_Electronigativity_ev 9.803

PM7_Back_Donation_Energy_ev -0.649

PM7_Electrophilicity_ev 18.5090156009245

OPENEYE_Name [1-[[3-(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(cc(c1)C[NH+]2CCC(CC2)(C)[NH3+])c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1cccc(c1)C[N@@H+]1CC[C@](CC1)(C)[NH3+]

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

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

AuxInfo 1/1/N:23,1,3,2,16,17,18,19,20,21,4,5,6,24,11,8,13,10,9,12,7,14,15,22,30,28,26,25,27,29/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;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;-3.0671,5.6511,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.5286,3.4755,0;-6.937,5.1034,0;-5.823,3.7771,0;-3.41,4.7117,0;-6.5887,3.134,0;-4.8326,3.6385,0;-1.7718,4.1135,0;-5.9971,4.7619,0;-7.7027,4.4602,0;-4.3947,4.5375,0;-6.5632,2.1343,0;-4.386,2.6899,0;-.8675,.4975,0;.8675,.4975,0;-4.7968,1.7781,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-5.1144,5.2318,0;-5.7658,1.5309,0;0,2.0104,0;-1.1236,-1.3417,0;-7.4529,1.6776,0;-8.6426,4.8017,0;-1.9137,6.2999,0;-3.3892,6.0334,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.9114,3.1539,0;-7.0241,5.5957,0;-4.0032,3.0115,0;-3.9873,2.3882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3067,1.6793,0;-4.7841,1.2783,0;-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;-5.0451,5.727,0;-5.8646,1.0407,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;.3221,2.3928,0;-1.4446,-1.725,0;

Duplicates CHEMBL5188145_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188145_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188145_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188145_p7.sdf

Formula	C₂₄H₂₉FN₄O
MW	408.52
InChIKey	OYSDRARXQBTGGF-WVKYTJCINA-P
Entry_Date	2023-09-01
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	337.09056
PM7_Total_Energy_ev	-4829.07073
PM7_Electronic_Energy_ev	-42111.80609
PM7_Dipole_Debye	48.78478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.399
PM7_LUMO_Energy_ev	-7.207
PM7_COSMO_Area_square_ang	420.51
PM7_COSMO_Volue_cubic_ang	502.6
PM7_Electron_Affinity_ev	7.207
PM7_Ionization_Energy_ev	12.399
PM7_Energy_Gap_ev	5.192
PM7_Global_Hardness_ev	2.596
PM7_Global_Softness_ev	0.3852080123266564
PM7_Chemical_Potential_ev	-9.803
PM7_Electronigativity_ev	9.803
PM7_Back_Donation_Energy_ev	-0.649
PM7_Electrophilicity_ev	18.5090156009245
OPENEYE_Name	[1-[[3-(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(cc(c1)C[NH+]2CCC(CC2)(C)[NH3+])c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1cccc(c1)C[N@@H+]1CC[C@](CC1)(C)[NH3+]
InChI	1/C24H27FN4O/c1-24(26)6-9-29(10-7-24)14-15-3-2-4-16(11-15)22-18-5-8-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-4,11-13,28H,5-10,14,26H2,1H3,(H,27,30)/p+2/fC24H29FN4O/h26-27,29H/q+2
InChI_3D	1S/C24H27FN4O/c1-24(26)6-9-29(10-7-24)14-15-3-2-4-16(11-15)22-18-5-8-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-4,11-13,28H,5-10,14,26H2,1H3,(H,27,30)/p+2
AuxInfo	1/1/N:23,1,3,2,16,17,18,19,20,21,4,5,6,24,11,8,13,10,9,12,7,14,15,22,30,28,26,25,27,29/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;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;-3.0671,5.6511,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.5286,3.4755,0;-6.937,5.1034,0;-5.823,3.7771,0;-3.41,4.7117,0;-6.5887,3.134,0;-4.8326,3.6385,0;-1.7718,4.1135,0;-5.9971,4.7619,0;-7.7027,4.4602,0;-4.3947,4.5375,0;-6.5632,2.1343,0;-4.386,2.6899,0;-.8675,.4975,0;.8675,.4975,0;-4.7968,1.7781,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-5.1144,5.2318,0;-5.7658,1.5309,0;0,2.0104,0;-1.1236,-1.3417,0;-7.4529,1.6776,0;-8.6426,4.8017,0;-1.9137,6.2999,0;-3.3892,6.0334,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.9114,3.1539,0;-7.0241,5.5957,0;-4.0032,3.0115,0;-3.9873,2.3882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3067,1.6793,0;-4.7841,1.2783,0;-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;-5.0451,5.727,0;-5.8646,1.0407,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;.3221,2.3928,0;-1.4446,-1.725,0;
Duplicates	CHEMBL5188145_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188145_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188145_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188145_p7.sdf