CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11865_p7 (9587)

Formula C₂₂H₂₅FN₅O₄

MW 442.47

InChIKey LTEJRLHKIYCEOX-ISLHAEBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.6997

PSA 118.38

MR 117.027

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.94011

PM7_Total_Energy_ev -5608.71767

PM7_Electronic_Energy_ev -47043.64217

PM7_Dipole_Debye 21.98823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 448

PM7_COSMO_Volue_cubic_ang 514.5

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 6.173

PM7_Global_Hardness_ev 3.0865

PM7_Global_Softness_ev 0.3239915762190183

PM7_Chemical_Potential_ev -7.0225

PM7_Electronigativity_ev 7.0225

PM7_Back_Donation_Energy_ev -0.771625

PM7_Electrophilicity_ev 7.988904300988175

OPENEYE_Name [(1~{S})-2-[(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-ethoxy]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4c(c(cn4ncn3)OCC(C)OC(=O)C(C)[NH3+])C

Canonical_SMILES C[C@@H](OC(=O)[C@@H]([NH3+])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/p+1/fC22H25FN5O4/h24H/q+1

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/p+1/t12-,14+/m1/s1

AuxInfo 1/1/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/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.1745,-5.6923,0;-2.1431,-2.229,0;4.2858,.5024,0;-4.5385,-7.0588,0;-2.8094,-5.0562,0;-3.812,-3.3257,0;-5.0398,-6.1936,0;-3.3107,-4.191,0;-3.4756,1.0008,0;-1.7394,1.0031,0;2.6938,1.3169,0;-3.4781,.0008,0;-5.5411,-5.3283,0;-3.3077,-6.191,0;-.8653,-.5013,0;-4.3133,-2.4604,0;-4.176,-4.6923,0;.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;-4.1058,-6.8082,0;-4.9711,-7.3095,0;-4.2878,-7.4915,0;-2.3768,-4.8056,0;-2.5588,-5.4889,0;-3.2421,-5.3069,0;-4.2447,-3.5763,0;-3.3794,-3.075,0;-5.4724,-6.4442,0;-2.8781,-3.9403,0;2.8483,1.7924,0;-5.9737,-5.5789,0;-5.1084,-5.0776,0;-5.7917,-4.8957,0;

Duplicates DB11865_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p7.sdf

Formula	C₂₂H₂₅FN₅O₄
MW	442.47
InChIKey	LTEJRLHKIYCEOX-ISLHAEBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.6997
PSA	118.38
MR	117.027
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.94011
PM7_Total_Energy_ev	-5608.71767
PM7_Electronic_Energy_ev	-47043.64217
PM7_Dipole_Debye	21.98823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	448
PM7_COSMO_Volue_cubic_ang	514.5
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	6.173
PM7_Global_Hardness_ev	3.0865
PM7_Global_Softness_ev	0.3239915762190183
PM7_Chemical_Potential_ev	-7.0225
PM7_Electronigativity_ev	7.0225
PM7_Back_Donation_Energy_ev	-0.771625
PM7_Electrophilicity_ev	7.988904300988175
OPENEYE_Name	[(1~{S})-2-[(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-ethoxy]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4c(c(cn4ncn3)OCC(C)OC(=O)C(C)[NH3+])C
Canonical_SMILES	C[C@@H](OC(=O)[C@@H]([NH3+])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/p+1/fC22H25FN5O4/h24H/q+1
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/p+1/t12-,14+/m1/s1
AuxInfo	1/1/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/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.1745,-5.6923,0;-2.1431,-2.229,0;4.2858,.5024,0;-4.5385,-7.0588,0;-2.8094,-5.0562,0;-3.812,-3.3257,0;-5.0398,-6.1936,0;-3.3107,-4.191,0;-3.4756,1.0008,0;-1.7394,1.0031,0;2.6938,1.3169,0;-3.4781,.0008,0;-5.5411,-5.3283,0;-3.3077,-6.191,0;-.8653,-.5013,0;-4.3133,-2.4604,0;-4.176,-4.6923,0;.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;-4.1058,-6.8082,0;-4.9711,-7.3095,0;-4.2878,-7.4915,0;-2.3768,-4.8056,0;-2.5588,-5.4889,0;-3.2421,-5.3069,0;-4.2447,-3.5763,0;-3.3794,-3.075,0;-5.4724,-6.4442,0;-2.8781,-3.9403,0;2.8483,1.7924,0;-5.9737,-5.5789,0;-5.1084,-5.0776,0;-5.7917,-4.8957,0;
Duplicates	DB11865_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11865_p7.sdf