CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11865_p0 (9586)

Formula C₂₂H₂₄FN₅O₄

MW 441.46

InChIKey LTEJRLHKIYCEOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.1168

PSA 116.76

MR 115.769

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.21685

PM7_Total_Energy_ev -5601.7789

PM7_Electronic_Energy_ev -45652.79204

PM7_Dipole_Debye 5.08616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 449.68

PM7_COSMO_Volue_cubic_ang 508.22

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 2.574098517215381

OPENEYE_Name [(1~{R})-2-[4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-1-methyl-ethyl] (2~{S})-2-aminopropanoate

SMILES c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4c(c(cn4ncn3)OCC(C)OC(=O)C(C)N)C

Canonical_SMILES C[C@@H](OC(=O)[C@@H](N)C)COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C

InChI 1/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3

InChI_3D 1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1

AuxInfo 1/0/N:17,19,16,18,1,2,3,4,20,13,12,22,6,21,5,7,8,9,10,11,14,15,32,27,24,23,25,26,28,30,31,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2;d4s6;s5d8;d6;d3;;s11;;s6;s12;;;;s15s18;s19s20;d13;s13d14;s7s12;s4s11s23;s21;d15;s8s14;s9s20;s15s22;s10;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;s27;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;-4.2256,-.6741,0;1.736,-.0012,0;-2.8133,-1.4868,0;1.736,1.0058,0;;-3.8146,-1.5936,0;.868,-.4978,0;-2.6052,-.5015,0;3.2858,.5023,0;-2.6111,1.5048,0;-1.732,-.0025,0;-1.5787,-4.1884,0;-2.1431,-2.229,0;4.2858,.5024,0;.1519,-3.1858,0;-2.8094,-5.0562,0;-3.812,-3.3257,0;-.7134,-3.6871,0;-3.3107,-4.191,0;-3.4756,1.0008,0;-1.7394,1.0031,0;2.6938,1.3169,0;-3.4781,.0008,0;-.2121,-4.5523,0;-1.5772,-5.1884,0;-.8653,-.5013,0;-4.3133,-2.4604,0;-2.4455,-3.6897,0;.8675,-1.4978,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;-4.7148,-.5709,0;-2.6126,2.0048,0;-1.772,-1.8939,0;-2.5142,-2.5641,0;-1.8081,-2.6001,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;.4025,-3.6184,0;-.0988,-2.7531,0;.5845,-2.9351,0;-3.2421,-5.3069,0;-2.3768,-4.8056,0;-2.5588,-5.4889,0;-4.2447,-3.5763,0;-3.3794,-3.075,0;-.9641,-3.2544,0;-3.7434,-4.4416,0;2.8483,1.7924,0;.2879,-4.5516,0;-.4615,-4.9857,0;

Duplicates DB11865_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p0.sdf

Formula	C₂₂H₂₄FN₅O₄
MW	441.46
InChIKey	LTEJRLHKIYCEOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.1168
PSA	116.76
MR	115.769
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.21685
PM7_Total_Energy_ev	-5601.7789
PM7_Electronic_Energy_ev	-45652.79204
PM7_Dipole_Debye	5.08616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	449.68
PM7_COSMO_Volue_cubic_ang	508.22
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	2.574098517215381
OPENEYE_Name	[(1~{R})-2-[4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-1-methyl-ethyl] (2~{S})-2-aminopropanoate
SMILES	c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4c(c(cn4ncn3)OCC(C)OC(=O)C(C)N)C
Canonical_SMILES	C[C@@H](OC(=O)[C@@H](N)C)COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C
InChI	1/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3
InChI_3D	1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
AuxInfo	1/0/N:17,19,16,18,1,2,3,4,20,13,12,22,6,21,5,7,8,9,10,11,14,15,32,27,24,23,25,26,28,30,31,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2;d4s6;s5d8;d6;d3;;s11;;s6;s12;;;;s15s18;s19s20;d13;s13d14;s7s12;s4s11s23;s21;d15;s8s14;s9s20;s15s22;s10;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;s27;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;-4.2256,-.6741,0;1.736,-.0012,0;-2.8133,-1.4868,0;1.736,1.0058,0;;-3.8146,-1.5936,0;.868,-.4978,0;-2.6052,-.5015,0;3.2858,.5023,0;-2.6111,1.5048,0;-1.732,-.0025,0;-1.5787,-4.1884,0;-2.1431,-2.229,0;4.2858,.5024,0;.1519,-3.1858,0;-2.8094,-5.0562,0;-3.812,-3.3257,0;-.7134,-3.6871,0;-3.3107,-4.191,0;-3.4756,1.0008,0;-1.7394,1.0031,0;2.6938,1.3169,0;-3.4781,.0008,0;-.2121,-4.5523,0;-1.5772,-5.1884,0;-.8653,-.5013,0;-4.3133,-2.4604,0;-2.4455,-3.6897,0;.8675,-1.4978,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;-4.7148,-.5709,0;-2.6126,2.0048,0;-1.772,-1.8939,0;-2.5142,-2.5641,0;-1.8081,-2.6001,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;.4025,-3.6184,0;-.0988,-2.7531,0;.5845,-2.9351,0;-3.2421,-5.3069,0;-2.3768,-4.8056,0;-2.5588,-5.4889,0;-4.2447,-3.5763,0;-3.3794,-3.075,0;-.9641,-3.2544,0;-3.7434,-4.4416,0;2.8483,1.7924,0;.2879,-4.5516,0;-.4615,-4.9857,0;
Duplicates	DB11865_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p0.sdf