CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14885 (12094)

Formula C₁₉H₁₇F₃N₈

MW 414.4

InChIKey CLGCHUKGBICQTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.1891

PSA 77.03

MR 106.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.95203

PM7_Total_Energy_ev -5445.99349

PM7_Electronic_Energy_ev -42971.08032

PM7_Dipole_Debye 4.6734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 382.43

PM7_COSMO_Volue_cubic_ang 451.48

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.3136534761841583

OPENEYE_Name 4-(azetidin-1-yl)-7-methyl-5-[1-methyl-5-[5-(trifluoromethyl)-2-pyridyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazine

SMILES c1cc(ncc1C(F)(F)F)c2c(cnn2C)c3c4c(ncnn4c(n3)C)N5CCC5

Canonical_SMILES Cn1ncc(c1c1ccc(cn1)C(F)(F)F)c1nc(n2c1c(ncn2)N1CCC1)C

InChI 1/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3

InChI_3D 1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3

AuxInfo 1/0/N:17,18,14,1,2,15,16,4,3,12,11,6,5,7,8,9,10,13,19,28,29,30,20,24,21,23,22,25,27,26/E:(6,7)(20,21,22)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;s2;s5;d5s7;d8;;;s10;;s14;s14;s11;;s6;s4d7;d3;s8d11;d12;s12d13;s9s18s21;s10s11s23;s13s15s16;s19;s19;s19;s1;s2;s3;s4;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.4902,1.8147,0;5.6811,2.4024,0;2.4162,3.0776,0;5.4745,.408,0;3.0029,2.2678,0;6.3915,.8196,0;4.764,1.9908,0;2.6938,1.3168,0;3.9549,2.5785,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;.868,4.6778,0;1.575,3.9707,0;.161,3.9707,0;3.0028,-1.2637,0;4.7652,4.1678,0;7.2032,.2354,0;4.6561,.9915,0;3.0004,3.8897,0;3.2858,.5022,0;.868,-.4979,0;0,1.0058,0;3.9561,3.5801,0;1.736,-.0013,0;.868,3.2637,0;6.619,-.5762,0;7.7873,1.0471,0;8.0148,-.3487,0;6.9463,2.0195,0;5.7325,2.8998,0;1.9162,3.0768,0;5.4252,-.0896,0;-.4327,-.2506,0;.5144,5.0313,0;1.2216,5.0313,0;1.9286,4.3243,0;1.9286,3.6172,0;-.1926,3.6172,0;-.1926,4.3243,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;4.4713,4.5723,0;5.059,3.7633,0;5.1697,4.4616,0;

Duplicates DB14885

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14885.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14885.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14885.sdf

Formula	C₁₉H₁₇F₃N₈
MW	414.4
InChIKey	CLGCHUKGBICQTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.1891
PSA	77.03
MR	106.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.95203
PM7_Total_Energy_ev	-5445.99349
PM7_Electronic_Energy_ev	-42971.08032
PM7_Dipole_Debye	4.6734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	382.43
PM7_COSMO_Volue_cubic_ang	451.48
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.3136534761841583
OPENEYE_Name	4-(azetidin-1-yl)-7-methyl-5-[1-methyl-5-[5-(trifluoromethyl)-2-pyridyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazine
SMILES	c1cc(ncc1C(F)(F)F)c2c(cnn2C)c3c4c(ncnn4c(n3)C)N5CCC5
Canonical_SMILES	Cn1ncc(c1c1ccc(cn1)C(F)(F)F)c1nc(n2c1c(ncn2)N1CCC1)C
InChI	1/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
InChI_3D	1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
AuxInfo	1/0/N:17,18,14,1,2,15,16,4,3,12,11,6,5,7,8,9,10,13,19,28,29,30,20,24,21,23,22,25,27,26/E:(6,7)(20,21,22)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;s2;s5;d5s7;d8;;;s10;;s14;s14;s11;;s6;s4d7;d3;s8d11;d12;s12d13;s9s18s21;s10s11s23;s13s15s16;s19;s19;s19;s1;s2;s3;s4;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.4902,1.8147,0;5.6811,2.4024,0;2.4162,3.0776,0;5.4745,.408,0;3.0029,2.2678,0;6.3915,.8196,0;4.764,1.9908,0;2.6938,1.3168,0;3.9549,2.5785,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;.868,4.6778,0;1.575,3.9707,0;.161,3.9707,0;3.0028,-1.2637,0;4.7652,4.1678,0;7.2032,.2354,0;4.6561,.9915,0;3.0004,3.8897,0;3.2858,.5022,0;.868,-.4979,0;0,1.0058,0;3.9561,3.5801,0;1.736,-.0013,0;.868,3.2637,0;6.619,-.5762,0;7.7873,1.0471,0;8.0148,-.3487,0;6.9463,2.0195,0;5.7325,2.8998,0;1.9162,3.0768,0;5.4252,-.0896,0;-.4327,-.2506,0;.5144,5.0313,0;1.2216,5.0313,0;1.9286,4.3243,0;1.9286,3.6172,0;-.1926,3.6172,0;-.1926,4.3243,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;4.4713,4.5723,0;5.059,3.7633,0;5.1697,4.4616,0;
Duplicates	DB14885
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14885.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14885.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14885.sdf