CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13993 (11748)

Formula C₁₉H₁₇F₂N₇O

MW 397.39

InChIKey GOIFCXRIFSYPFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

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 3.88

logP 3.0445

PSA 83.02

MR 99.228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.24351

PM7_Total_Energy_ev -5088.22257

PM7_Electronic_Energy_ev -40351.47162

PM7_Dipole_Debye 5.10532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 378.85

PM7_COSMO_Volue_cubic_ang 443.2

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -5.4365

PM7_Electronigativity_ev 5.4365

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 3.421175164949647

OPENEYE_Name 7-cyclobutyl-3-(2,6-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

SMILES c1cc(c(c(c1)F)c2nnc3n2nc(c(c3)C4CCC4)OCc5ncnn5C)F

Canonical_SMILES Fc1cccc(c1c1nnc2n1nc(OCc1ncnn1C)c(c2)C1CCC1)F

InChI 1/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3

InChI_3D 1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3

AuxInfo 1/0/N:18,14,1,15,16,2,3,11,19,4,17,12,6,7,9,10,5,8,13,28,29,20,21,23,22,24,26,25,27/E:(4,5)(6,7)(13,14)(20,21)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;s5;;;s9;d11;s12;;s14;s14;s12s15s16;;s10;s4d10;d4;d8;d9s22;d13;s8s9s24;s10s18s21;s13s19;s6;s7;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:3.6308,-4.1737,0;4.2956,-3.4267,0;2.647,-3.9676,0;-4.0515,-2.3848,0;3.0028,-2.2695,0;3.9866,-2.4756,0;2.328,-3.0144,0;2.6938,-1.3184,0;1.736,0,0;-2.5129,-2.8843,0;.868,.5079,0;;0,-1.0058,0;-2.2324,.1275,0;-1.365,-.37,0;-1.735,.995,0;-.8675,.4975,0;-2.7859,-4.6465,0;-1.5129,-2.8829,0;-3.0993,-2.0744,0;-4.0529,-3.3864,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-3.0973,-3.6963,0;-1.5143,-1.8829,0;4.6547,-1.7315,0;1.3492,-2.8093,0;3.7874,-4.6486,0;4.785,-3.5292,0;2.3146,-4.3411,0;-4.456,-2.0908,0;.868,1.0079,0;-2.6662,.3762,0;-2.4812,-.3063,0;-1.6137,-.8037,0;-.9312,-.6187,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-.6187,.9312,0;-2.3108,-4.4908,0;-3.2611,-4.8022,0;-2.6302,-5.1217,0;-1.0129,-2.8822,0;-1.5122,-3.3829,0;

Duplicates DB13993

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13993.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13993.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13993.sdf

Formula	C₁₉H₁₇F₂N₇O
MW	397.39
InChIKey	GOIFCXRIFSYPFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
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	3.88
logP	3.0445
PSA	83.02
MR	99.228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.24351
PM7_Total_Energy_ev	-5088.22257
PM7_Electronic_Energy_ev	-40351.47162
PM7_Dipole_Debye	5.10532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	378.85
PM7_COSMO_Volue_cubic_ang	443.2
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-5.4365
PM7_Electronigativity_ev	5.4365
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	3.421175164949647
OPENEYE_Name	7-cyclobutyl-3-(2,6-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES	c1cc(c(c(c1)F)c2nnc3n2nc(c(c3)C4CCC4)OCc5ncnn5C)F
Canonical_SMILES	Fc1cccc(c1c1nnc2n1nc(OCc1ncnn1C)c(c2)C1CCC1)F
InChI	1/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3
InChI_3D	1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3
AuxInfo	1/0/N:18,14,1,15,16,2,3,11,19,4,17,12,6,7,9,10,5,8,13,28,29,20,21,23,22,24,26,25,27/E:(4,5)(6,7)(13,14)(20,21)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;s5;;;s9;d11;s12;;s14;s14;s12s15s16;;s10;s4d10;d4;d8;d9s22;d13;s8s9s24;s10s18s21;s13s19;s6;s7;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:3.6308,-4.1737,0;4.2956,-3.4267,0;2.647,-3.9676,0;-4.0515,-2.3848,0;3.0028,-2.2695,0;3.9866,-2.4756,0;2.328,-3.0144,0;2.6938,-1.3184,0;1.736,0,0;-2.5129,-2.8843,0;.868,.5079,0;;0,-1.0058,0;-2.2324,.1275,0;-1.365,-.37,0;-1.735,.995,0;-.8675,.4975,0;-2.7859,-4.6465,0;-1.5129,-2.8829,0;-3.0993,-2.0744,0;-4.0529,-3.3864,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-3.0973,-3.6963,0;-1.5143,-1.8829,0;4.6547,-1.7315,0;1.3492,-2.8093,0;3.7874,-4.6486,0;4.785,-3.5292,0;2.3146,-4.3411,0;-4.456,-2.0908,0;.868,1.0079,0;-2.6662,.3762,0;-2.4812,-.3063,0;-1.6137,-.8037,0;-.9312,-.6187,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-.6187,.9312,0;-2.3108,-4.4908,0;-3.2611,-4.8022,0;-2.6302,-5.1217,0;-1.0129,-2.8822,0;-1.5122,-3.3829,0;
Duplicates	DB13993
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13993.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13993.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13993.sdf