CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11741_p7_t0 (9446)

Formula C₂₃H₂₈FN₄O₂

MW 411.5

InChIKey GKEYKDOLBLYGRB-JQTDOSJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.9538

PSA 69.64

MR 124.267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.573

PM7_Total_Energy_ev -4998.22934

PM7_Electronic_Energy_ev -41621.92868

PM7_Dipole_Debye 25.69823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 431.48

PM7_COSMO_Volue_cubic_ang 496.12

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -7.024

PM7_Electronigativity_ev 7.024

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 6.980273910582909

OPENEYE_Name diethyl-[2-[2-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-3-methyl-4-oxo-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-5-yl]ethyl]ammonium

SMILES c1cc(cc2c1NC(=O)C2=Cc3c(c4c([nH]3)CCN(C4=O)CC[NH+](CC)CC)C)F

Canonical_SMILES CC[NH+](CCN1CCc2c(C1=O)c(C)c([nH]2)/C=C/1C(=O)Nc2c1cc(F)cc2)CC

InChI 1/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/p+1/fC23H28FN4O2/h26-27H/q+1

InChI_3D 1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/p+1/b17-13-

AuxInfo 1/1/N:18,19,17,21,22,2,1,15,16,23,20,3,14,6,8,4,11,7,10,9,5,13,12,30,24,25,27,26,29,28/E:(1,2)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s5;s11;s9w11;s10;s15;s6;;;;s18;s19;s20;s9s10;s7s13;s12s16s20;s21s22s23;d12;d13;s8;s1;s2;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;5.6239,-2.9995,0;4.6223,-3.1049,0;1.736,1.0058,0;;4.2126,-2.1848,0;5.8333,-2.0144,0;2.6938,-.3125,0;6.3697,-3.6657,0;3.2858,.5023,0;3.2345,-1.9769,0;6.7879,-1.6981,0;7.5313,-2.3754,0;4.1224,-3.971,0;8.2085,-6.8541,0;11.0333,-6.71,0;8.0644,-4.0294,0;8.8787,-6.1119,0;10.2911,-6.0398,0;8.8067,-4.6995,0;4.9611,-1.5111,0;2.6938,1.3169,0;7.3222,-3.3592,0;9.5489,-5.3697,0;6.1623,-4.644,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8999,-2.3484,0;7.1825,-1.391,0;6.5523,-1.2571,0;7.9946,-2.5636,0;7.7979,-1.9524,0;3.6893,-3.721,0;4.5554,-4.2209,0;3.8724,-4.404,0;8.5796,-7.1892,0;7.8374,-6.519,0;7.8735,-7.2252,0;10.6982,-7.0811,0;11.3684,-6.3389,0;11.4044,-7.0451,0;8.3995,-3.6582,0;7.7294,-4.4005,0;8.5076,-5.7768,0;9.2498,-6.447,0;10.6262,-5.6687,0;9.956,-6.411,0;8.4716,-5.0706,0;9.1417,-4.3284,0;4.9088,-1.0139,0;2.8483,1.7924,0;9.884,-4.9986,0;

Duplicates DB11741_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p7_t0.sdf

Formula	C₂₃H₂₈FN₄O₂
MW	411.5
InChIKey	GKEYKDOLBLYGRB-JQTDOSJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.9538
PSA	69.64
MR	124.267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.573
PM7_Total_Energy_ev	-4998.22934
PM7_Electronic_Energy_ev	-41621.92868
PM7_Dipole_Debye	25.69823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	431.48
PM7_COSMO_Volue_cubic_ang	496.12
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-7.024
PM7_Electronigativity_ev	7.024
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	6.980273910582909
OPENEYE_Name	diethyl-[2-[2-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-3-methyl-4-oxo-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-5-yl]ethyl]ammonium
SMILES	c1cc(cc2c1NC(=O)C2=Cc3c(c4c([nH]3)CCN(C4=O)CC[NH+](CC)CC)C)F
Canonical_SMILES	CC[NH+](CCN1CCc2c(C1=O)c(C)c([nH]2)/C=C/1C(=O)Nc2c1cc(F)cc2)CC
InChI	1/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/p+1/fC23H28FN4O2/h26-27H/q+1
InChI_3D	1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/p+1/b17-13-
AuxInfo	1/1/N:18,19,17,21,22,2,1,15,16,23,20,3,14,6,8,4,11,7,10,9,5,13,12,30,24,25,27,26,29,28/E:(1,2)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s5;s11;s9w11;s10;s15;s6;;;;s18;s19;s20;s9s10;s7s13;s12s16s20;s21s22s23;d12;d13;s8;s1;s2;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;5.6239,-2.9995,0;4.6223,-3.1049,0;1.736,1.0058,0;;4.2126,-2.1848,0;5.8333,-2.0144,0;2.6938,-.3125,0;6.3697,-3.6657,0;3.2858,.5023,0;3.2345,-1.9769,0;6.7879,-1.6981,0;7.5313,-2.3754,0;4.1224,-3.971,0;8.2085,-6.8541,0;11.0333,-6.71,0;8.0644,-4.0294,0;8.8787,-6.1119,0;10.2911,-6.0398,0;8.8067,-4.6995,0;4.9611,-1.5111,0;2.6938,1.3169,0;7.3222,-3.3592,0;9.5489,-5.3697,0;6.1623,-4.644,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8999,-2.3484,0;7.1825,-1.391,0;6.5523,-1.2571,0;7.9946,-2.5636,0;7.7979,-1.9524,0;3.6893,-3.721,0;4.5554,-4.2209,0;3.8724,-4.404,0;8.5796,-7.1892,0;7.8374,-6.519,0;7.8735,-7.2252,0;10.6982,-7.0811,0;11.3684,-6.3389,0;11.4044,-7.0451,0;8.3995,-3.6582,0;7.7294,-4.4005,0;8.5076,-5.7768,0;9.2498,-6.447,0;10.6262,-5.6687,0;9.956,-6.411,0;8.4716,-5.0706,0;9.1417,-4.3284,0;4.9088,-1.0139,0;2.8483,1.7924,0;9.884,-4.9986,0;
Duplicates	DB11741_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11741_p7_t0.sdf