CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11760 (9463)

Formula C₁₉H₁₄F₂N₆O

MW 380.36

InChIKey HWGQMRYQVZSGDQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.7665

PSA 88.49

MR 101.188

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.26176

PM7_Total_Energy_ev -4864.5144

PM7_Electronic_Energy_ev -37297.17829

PM7_Dipole_Debye 4.56859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 347.09

PM7_COSMO_Volue_cubic_ang 407.21

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.239360325948561

OPENEYE_Name (11~{S},12~{R})-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.0^{5,13}]trideca-1,5,7,9(13)-tetraen-4-one

SMILES c1cc(ccc1C2C(c3c4c(cc(cc4N2)F)c(=O)[nH]n3)c5ncnn5C)F

Canonical_SMILES Fc1ccc(cc1)[C@H]1Nc2cc(F)cc3c2c([C@@H]1c1ncnn1C)n[nH]c3=O

InChI 1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,10,12,13,8,11,9,18,17,15,14,16,27,28,20,21,24,22,25,23,26/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s8;s1d2;s6d9;s3d4;s5d6;;s9;s8;s10;s14s15s17;;s7d14;d7;d15;s14s19s21;s11s17;s16s22;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s18;s19;s19;s19;s24;s25;/rC:5.0532,-1.8323,0;3.4193,-2.4157,0;5.3912,-2.779,0;3.7573,-3.3624,0;0,1.0089,0;.8707,-.4993,0;4.1301,4.2641,0;.8707,1.5185,0;1.7393,1.0052,0;4.069,-1.6555,0;1.7371,0,0;4.745,-3.5488,0;;4.0794,2.6473,0;2.6132,1.498,0;.8761,2.5245,0;3.4805,-.0074,0;3.4848,1.0014,0;5.83,2.3078,0;3.5158,3.4732,0;5.0731,3.9265,0;2.6262,2.5061,0;5.0412,2.9224,0;2.6039,-.5053,0;1.7576,3.0193,0;.0145,3.032,0;5.0812,-4.4906,0;-.8653,-.5013,0;5.3764,-1.4508,0;2.9275,-2.3252,0;5.8834,-2.8674,0;3.4324,-3.7425,0;-.4338,1.2576,0;.8712,-.9993,0;3.9904,4.7442,0;3.9733,.0769,0;3.9771,.9141,0;5.5227,1.9134,0;6.1373,2.7021,0;6.2244,2.0004,0;2.6011,-1.0053,0;1.7631,3.5193,0;

Duplicates DB11760

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11760.sdf

Formula	C₁₉H₁₄F₂N₆O
MW	380.36
InChIKey	HWGQMRYQVZSGDQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.7665
PSA	88.49
MR	101.188
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.26176
PM7_Total_Energy_ev	-4864.5144
PM7_Electronic_Energy_ev	-37297.17829
PM7_Dipole_Debye	4.56859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	347.09
PM7_COSMO_Volue_cubic_ang	407.21
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.239360325948561
OPENEYE_Name	(11~{S},12~{R})-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.0^{5,13}]trideca-1,5,7,9(13)-tetraen-4-one
SMILES	c1cc(ccc1C2C(c3c4c(cc(cc4N2)F)c(=O)[nH]n3)c5ncnn5C)F
Canonical_SMILES	Fc1ccc(cc1)[C@H]1Nc2cc(F)cc3c2c([C@@H]1c1ncnn1C)n[nH]c3=O
InChI	1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,10,12,13,8,11,9,18,17,15,14,16,27,28,20,21,24,22,25,23,26/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s8;s1d2;s6d9;s3d4;s5d6;;s9;s8;s10;s14s15s17;;s7d14;d7;d15;s14s19s21;s11s17;s16s22;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s18;s19;s19;s19;s24;s25;/rC:5.0532,-1.8323,0;3.4193,-2.4157,0;5.3912,-2.779,0;3.7573,-3.3624,0;0,1.0089,0;.8707,-.4993,0;4.1301,4.2641,0;.8707,1.5185,0;1.7393,1.0052,0;4.069,-1.6555,0;1.7371,0,0;4.745,-3.5488,0;;4.0794,2.6473,0;2.6132,1.498,0;.8761,2.5245,0;3.4805,-.0074,0;3.4848,1.0014,0;5.83,2.3078,0;3.5158,3.4732,0;5.0731,3.9265,0;2.6262,2.5061,0;5.0412,2.9224,0;2.6039,-.5053,0;1.7576,3.0193,0;.0145,3.032,0;5.0812,-4.4906,0;-.8653,-.5013,0;5.3764,-1.4508,0;2.9275,-2.3252,0;5.8834,-2.8674,0;3.4324,-3.7425,0;-.4338,1.2576,0;.8712,-.9993,0;3.9904,4.7442,0;3.9733,.0769,0;3.9771,.9141,0;5.5227,1.9134,0;6.1373,2.7021,0;6.2244,2.0004,0;2.6011,-1.0053,0;1.7631,3.5193,0;
Duplicates	DB11760
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11760.sdf