CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11958 (9682)

Formula C₁₉H₁₉FN₄O₃

MW 370.38

InChIKey WCWUXEGQKLTGDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.5184

PSA 84.67

MR 98.5175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.06794

PM7_Total_Energy_ev -4683.92764

PM7_Electronic_Energy_ev -35170.45724

PM7_Dipole_Debye 3.91211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 379.07

PM7_COSMO_Volue_cubic_ang 419.9

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.467080999242998

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

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

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

InChI 1/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3

InChI_3D 1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:16,17,15,1,2,3,4,18,13,12,19,6,5,7,8,9,10,11,14,27,21,20,22,23,24,26,25/rA:46cCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2;d4s6;s5d8;d6;d3;;s11;s6;s12;;;s17s18;d13;s13d14;s7s12;s4s11s20;s19;s8s14;s9s18;s10;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;s24;/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;-2.1431,-2.229,0;4.2858,.5024,0;-2.8094,-5.0562,0;-3.812,-3.3257,0;-3.3107,-4.191,0;-3.4756,1.0008,0;-1.7394,1.0031,0;2.6938,1.3169,0;-3.4781,.0008,0;-2.4455,-3.6897,0;-.8653,-.5013,0;-4.3133,-2.4604,0;.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;-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;-3.7434,-4.4416,0;2.8483,1.7924,0;-2.0121,-3.939,0;

Duplicates DB11958

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11958.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11958.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11958.sdf

Formula	C₁₉H₁₉FN₄O₃
MW	370.38
InChIKey	WCWUXEGQKLTGDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.5184
PSA	84.67
MR	98.5175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.06794
PM7_Total_Energy_ev	-4683.92764
PM7_Electronic_Energy_ev	-35170.45724
PM7_Dipole_Debye	3.91211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	379.07
PM7_COSMO_Volue_cubic_ang	419.9
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.467080999242998
OPENEYE_Name	(2~{R})-1-[4-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol
SMILES	c1cc(c(c2c1[nH]c(c2)C)F)Oc3c4c(c(cn4ncn3)OCC(C)O)C
Canonical_SMILES	C[C@H](COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C)O
InChI	1/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3
InChI_3D	1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:16,17,15,1,2,3,4,18,13,12,19,6,5,7,8,9,10,11,14,27,21,20,22,23,24,26,25/rA:46cCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2;d4s6;s5d8;d6;d3;;s11;s6;s12;;;s17s18;d13;s13d14;s7s12;s4s11s20;s19;s8s14;s9s18;s10;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;s24;/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;-2.1431,-2.229,0;4.2858,.5024,0;-2.8094,-5.0562,0;-3.812,-3.3257,0;-3.3107,-4.191,0;-3.4756,1.0008,0;-1.7394,1.0031,0;2.6938,1.3169,0;-3.4781,.0008,0;-2.4455,-3.6897,0;-.8653,-.5013,0;-4.3133,-2.4604,0;.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;-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;-3.7434,-4.4416,0;2.8483,1.7924,0;-2.0121,-3.939,0;
Duplicates	DB11958
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11958.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11958.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11958.sdf