CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197357_p7 (2540228)

Formula C₂₃H₂₇FN₄O

MW 394.49

InChIKey FNXYFOFBZPBUFN-TWMYFPILNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

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 2.78

logP 2.9471

PSA 76.97

MR 122.082

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.93871

PM7_Total_Energy_ev -4678.96884

PM7_Electronic_Energy_ev -39617.98341

PM7_Dipole_Debye 53.50227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.367

PM7_LUMO_Energy_ev -7.408

PM7_COSMO_Area_square_ang 408.45

PM7_COSMO_Volue_cubic_ang 478.86

PM7_Electron_Affinity_ev 7.408

PM7_Ionization_Energy_ev 12.367

PM7_Energy_Gap_ev 4.959

PM7_Global_Hardness_ev 2.4795

PM7_Global_Softness_ev 0.40330711837063926

PM7_Chemical_Potential_ev -9.8875

PM7_Electronigativity_ev 9.8875

PM7_Back_Donation_Energy_ev -0.619875

PM7_Electrophilicity_ev 19.71418758822343

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]piperidin-1-ium-4-yl]ammonium

SMILES c1cc(cc(c1)C[NH+]2CCC(CC2)[NH3+])c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES [NH3+][C@@H]1CC[N@H+](CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

InChI 1/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)/p+2/fC23H27FN4O/h25-26,28H/q+2

InChI_3D 1S/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)/p+2

AuxInfo 1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,22,10,9,12,7,14,15,29,27,25,24,26,28/E:(5,6)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s27;s27;s26;s27;/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;;-1.1275,3.3488,0;-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;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.0451,5.727,0;-5.8646,1.0407,0;.7402,-1.6627,0;1.4446,-1.725,0;.3221,2.3928,0;1.5069,-1.0206,0;

Duplicates CHEMBL5197357_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p7.sdf

Formula	C₂₃H₂₇FN₄O
MW	394.49
InChIKey	FNXYFOFBZPBUFN-TWMYFPILNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
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	2.78
logP	2.9471
PSA	76.97
MR	122.082
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.93871
PM7_Total_Energy_ev	-4678.96884
PM7_Electronic_Energy_ev	-39617.98341
PM7_Dipole_Debye	53.50227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.367
PM7_LUMO_Energy_ev	-7.408
PM7_COSMO_Area_square_ang	408.45
PM7_COSMO_Volue_cubic_ang	478.86
PM7_Electron_Affinity_ev	7.408
PM7_Ionization_Energy_ev	12.367
PM7_Energy_Gap_ev	4.959
PM7_Global_Hardness_ev	2.4795
PM7_Global_Softness_ev	0.40330711837063926
PM7_Chemical_Potential_ev	-9.8875
PM7_Electronigativity_ev	9.8875
PM7_Back_Donation_Energy_ev	-0.619875
PM7_Electrophilicity_ev	19.71418758822343
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]piperidin-1-ium-4-yl]ammonium
SMILES	c1cc(cc(c1)C[NH+]2CCC(CC2)[NH3+])c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	[NH3+][C@@H]1CC[N@H+](CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)/p+2/fC23H27FN4O/h25-26,28H/q+2
InChI_3D	1S/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)/p+2
AuxInfo	1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,22,10,9,12,7,14,15,29,27,25,24,26,28/E:(5,6)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s27;s27;s26;s27;/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;;-1.1275,3.3488,0;-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;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.0451,5.727,0;-5.8646,1.0407,0;.7402,-1.6627,0;1.4446,-1.725,0;.3221,2.3928,0;1.5069,-1.0206,0;
Duplicates	CHEMBL5197357_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p7.sdf