CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07796_p0_t1 (7278)

Formula C₂₃H₂₅FN₄O₂

MW 408.48

InChIKey GZXPFNGCPPFIDI-ZWTSGSFPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.777

PSA 101.87

MR 118.797

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.19057

PM7_Total_Energy_ev -4947.46434

PM7_Electronic_Energy_ev -43209.00867

PM7_Dipole_Debye 23.42962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.833

PM7_LUMO_Energy_ev -7.408

PM7_COSMO_Area_square_ang 398.19

PM7_COSMO_Volue_cubic_ang 483.84

PM7_Electron_Affinity_ev 7.408

PM7_Ionization_Energy_ev 13.833

PM7_Energy_Gap_ev 6.425

PM7_Global_Hardness_ev 3.2125

PM7_Global_Softness_ev 0.311284046692607

PM7_Chemical_Potential_ev -10.6205

PM7_Electronigativity_ev 10.6205

PM7_Back_Donation_Energy_ev -0.803125

PM7_Electrophilicity_ev 17.555645175097276

OPENEYE_Name [[4-[(4~{S},5~{S},8~{a}~{S})-2-[(4-fluorophenyl)methyl]-1,3-dihydroxy-4,5,6,7,8,8~{a}-hexahydropyrrolo[3,4-a]pyrrolizin-5-ium-4-yl]phenyl]-amino-methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)C2c3c(c(n(c3O)Cc4ccc(cc4)F)O)C5[NH+]2CCC5

Canonical_SMILES Fc1ccc(cc1)Cn1c(O)c2c(c1O)[C@H]1[N@@H+]([C@H]2c2ccc(cc2)C(=[NH2])N)CCC1

InChI 1/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17,20,29-30H,1-2,11-12H2,(H3,25,26)/p+2/fC23H25FN4O2/h27H,25-26H2/q+2

InChI_3D 1S/C23H24FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17,20,29-30H,1-2,11-12,25-26H2/p+1/t17-,20-/m0/s1

AuxInfo 1/1/N:18,19,5,6,3,4,1,2,7,8,20,23,13,10,9,14,22,12,11,21,17,16,15,30,25,26,27,24,29,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;;s11;s5d6;s7d8;d11;d12;s9;;s18;s18;s10s11;s12s19;s13;s15s16s23;s17;d17;s20s21s22;s15;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s25;s25;s26;s26;s27;s28;s29;/rC:-3.6759,4.5495,0;-4.961,3.3838,0;-3.0005,3.805,0;-4.2856,2.6393,0;-6.3591,-1.5794,0;-6.8893,.0726,0;-7.3162,-1.8866,0;-7.8464,-.2346,0;-4.6527,4.3351,0;-3.3019,2.8461,0;-2.9336,.9561,0;-2.628,.0038,0;-6.1505,-.6014,0;-8.0647,-1.2158,0;-3.9337,.9598,0;-3.4392,-.5809,0;-5.3246,5.0757,0;;-.8135,-.5882,0;-.308,.9554,0;-2.1261,1.55,0;-1.6243,.0038,0;-5.1984,-.2958,0;-4.2462,.0098,0;-6.302,4.8642,0;-5.0192,6.0279,0;-1.3119,.9579,0;-4.5185,1.771,0;-3.4429,-1.5809,0;-9.0169,-1.5214,0;-3.5239,5.0258,0;-5.4498,3.2787,0;-2.5122,3.9122,0;-4.4397,2.1636,0;-5.9883,-1.9148,0;-6.7829,.5611,0;-7.4205,-2.3756,0;-8.2158,.1024,0;.4572,.2023,0;.249,-.4336,0;-.4798,-.9605,0;-1.1489,-.959,0;-.3591,1.4528,0;.1813,1.0582,0;-1.7921,1.9221,0;-1.7794,-.4715,0;-5.3512,.1803,0;-5.0456,-.7719,0;-6.4547,4.3881,0;-6.6379,5.2345,0;-5.3551,6.3983,0;-4.5305,6.1337,0;-1.019,.5527,0;-5.016,1.7205,0;-3.0108,-1.8325,0;

Duplicates DB07796_p0_t1;DB07796_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t1.sdf

Formula	C₂₃H₂₅FN₄O₂
MW	408.48
InChIKey	GZXPFNGCPPFIDI-ZWTSGSFPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.777
PSA	101.87
MR	118.797
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.19057
PM7_Total_Energy_ev	-4947.46434
PM7_Electronic_Energy_ev	-43209.00867
PM7_Dipole_Debye	23.42962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.833
PM7_LUMO_Energy_ev	-7.408
PM7_COSMO_Area_square_ang	398.19
PM7_COSMO_Volue_cubic_ang	483.84
PM7_Electron_Affinity_ev	7.408
PM7_Ionization_Energy_ev	13.833
PM7_Energy_Gap_ev	6.425
PM7_Global_Hardness_ev	3.2125
PM7_Global_Softness_ev	0.311284046692607
PM7_Chemical_Potential_ev	-10.6205
PM7_Electronigativity_ev	10.6205
PM7_Back_Donation_Energy_ev	-0.803125
PM7_Electrophilicity_ev	17.555645175097276
OPENEYE_Name	[[4-[(4~{S},5~{S},8~{a}~{S})-2-[(4-fluorophenyl)methyl]-1,3-dihydroxy-4,5,6,7,8,8~{a}-hexahydropyrrolo[3,4-a]pyrrolizin-5-ium-4-yl]phenyl]-amino-methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)C2c3c(c(n(c3O)Cc4ccc(cc4)F)O)C5[NH+]2CCC5
Canonical_SMILES	Fc1ccc(cc1)Cn1c(O)c2c(c1O)[C@H]1[N@@H+]([C@H]2c2ccc(cc2)C(=[NH2])N)CCC1
InChI	1/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17,20,29-30H,1-2,11-12H2,(H3,25,26)/p+2/fC23H25FN4O2/h27H,25-26H2/q+2
InChI_3D	1S/C23H24FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17,20,29-30H,1-2,11-12,25-26H2/p+1/t17-,20-/m0/s1
AuxInfo	1/1/N:18,19,5,6,3,4,1,2,7,8,20,23,13,10,9,14,22,12,11,21,17,16,15,30,25,26,27,24,29,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;;s11;s5d6;s7d8;d11;d12;s9;;s18;s18;s10s11;s12s19;s13;s15s16s23;s17;d17;s20s21s22;s15;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s25;s25;s26;s26;s27;s28;s29;/rC:-3.6759,4.5495,0;-4.961,3.3838,0;-3.0005,3.805,0;-4.2856,2.6393,0;-6.3591,-1.5794,0;-6.8893,.0726,0;-7.3162,-1.8866,0;-7.8464,-.2346,0;-4.6527,4.3351,0;-3.3019,2.8461,0;-2.9336,.9561,0;-2.628,.0038,0;-6.1505,-.6014,0;-8.0647,-1.2158,0;-3.9337,.9598,0;-3.4392,-.5809,0;-5.3246,5.0757,0;;-.8135,-.5882,0;-.308,.9554,0;-2.1261,1.55,0;-1.6243,.0038,0;-5.1984,-.2958,0;-4.2462,.0098,0;-6.302,4.8642,0;-5.0192,6.0279,0;-1.3119,.9579,0;-4.5185,1.771,0;-3.4429,-1.5809,0;-9.0169,-1.5214,0;-3.5239,5.0258,0;-5.4498,3.2787,0;-2.5122,3.9122,0;-4.4397,2.1636,0;-5.9883,-1.9148,0;-6.7829,.5611,0;-7.4205,-2.3756,0;-8.2158,.1024,0;.4572,.2023,0;.249,-.4336,0;-.4798,-.9605,0;-1.1489,-.959,0;-.3591,1.4528,0;.1813,1.0582,0;-1.7921,1.9221,0;-1.7794,-.4715,0;-5.3512,.1803,0;-5.0456,-.7719,0;-6.4547,4.3881,0;-6.6379,5.2345,0;-5.3551,6.3983,0;-4.5305,6.1337,0;-1.019,.5527,0;-5.016,1.7205,0;-3.0108,-1.8325,0;
Duplicates	DB07796_p0_t1;DB07796_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t1.sdf