CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07796_p0_t0 (7277)

Formula C₂₃H₂₄FN₄O₂

MW 407.47

InChIKey GJYCQHGTXMVIBG-VFLSHOHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.3203

PSA 92.66

MR 119.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.25692

PM7_Total_Energy_ev -4943.62813

PM7_Electronic_Energy_ev -45185.86924

PM7_Dipole_Debye 15.61046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.832

PM7_LUMO_Energy_ev -4.52

PM7_COSMO_Area_square_ang 359.42

PM7_COSMO_Volue_cubic_ang 482.89

PM7_Electron_Affinity_ev 4.52

PM7_Ionization_Energy_ev 11.832

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -8.176

PM7_Electronigativity_ev 8.176

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 9.142091903719912

OPENEYE_Name [[4-[(3~{a}~{S},4~{R},5~{S},8~{a}~{S},8~{b}~{R})-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl]-amino-methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)C2C3C(=O)N(C(=O)C3C4N2CCC4)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1N([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/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/fC23H24FN4O2/h25-26H2/q+1

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/h3-10,17-20H,1-2,11-12,25-26H2/t17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:16,17,5,6,3,4,1,2,7,8,18,23,11,10,9,12,22,21,20,19,15,14,13,30,26,27,25,24,29,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;s10;s13s19;s14s20;s17s21;s11;s13s14s23;s18s19s22;s15;d15;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s26;s26;s27;s27;/rC:-4.961,3.3838,0;-3.6759,4.5495,0;-4.2856,2.6393,0;-3.0006,3.805,0;-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;-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;-2.9336,.9561,0;-2.628,.0038,0;-1.6243,.0038,0;-5.1984,-.2958,0;-4.2462,.0098,0;-1.3119,.9579,0;-6.302,4.8642,0;-5.0192,6.0279,0;-4.5185,1.771,0;-3.4429,-1.5809,0;-9.0169,-1.5214,0;-5.4498,3.2787,0;-3.5239,5.0258,0;-4.4397,2.1636,0;-2.5122,3.9122,0;-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;-3.0886,1.4315,0;-3.103,.1601,0;-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;

Duplicates DB07796_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t0.sdf

Formula	C₂₃H₂₄FN₄O₂
MW	407.47
InChIKey	GJYCQHGTXMVIBG-VFLSHOHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.3203
PSA	92.66
MR	119.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.25692
PM7_Total_Energy_ev	-4943.62813
PM7_Electronic_Energy_ev	-45185.86924
PM7_Dipole_Debye	15.61046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.832
PM7_LUMO_Energy_ev	-4.52
PM7_COSMO_Area_square_ang	359.42
PM7_COSMO_Volue_cubic_ang	482.89
PM7_Electron_Affinity_ev	4.52
PM7_Ionization_Energy_ev	11.832
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-8.176
PM7_Electronigativity_ev	8.176
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	9.142091903719912
OPENEYE_Name	[[4-[(3~{a}~{S},4~{R},5~{S},8~{a}~{S},8~{b}~{R})-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl]-amino-methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)C2C3C(=O)N(C(=O)C3C4N2CCC4)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1N([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/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/fC23H24FN4O2/h25-26H2/q+1
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/h3-10,17-20H,1-2,11-12,25-26H2/t17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:16,17,5,6,3,4,1,2,7,8,18,23,11,10,9,12,22,21,20,19,15,14,13,30,26,27,25,24,29,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;s10;s13s19;s14s20;s17s21;s11;s13s14s23;s18s19s22;s15;d15;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s26;s26;s27;s27;/rC:-4.961,3.3838,0;-3.6759,4.5495,0;-4.2856,2.6393,0;-3.0006,3.805,0;-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;-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;-2.9336,.9561,0;-2.628,.0038,0;-1.6243,.0038,0;-5.1984,-.2958,0;-4.2462,.0098,0;-1.3119,.9579,0;-6.302,4.8642,0;-5.0192,6.0279,0;-4.5185,1.771,0;-3.4429,-1.5809,0;-9.0169,-1.5214,0;-5.4498,3.2787,0;-3.5239,5.0258,0;-4.4397,2.1636,0;-2.5122,3.9122,0;-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;-3.0886,1.4315,0;-3.103,.1601,0;-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;
Duplicates	DB07796_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07796_p0_t0.sdf