CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08044_p0 (7572)

Formula C₁₉H₁₇F₆N₅O

MW 445.38

InChIKey NVVSPGQEXMJZIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.5259

PSA 77.04

MR 99.0854

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.24193

PM7_Total_Energy_ev -6582.17498

PM7_Electronic_Energy_ev -46851.21461

PM7_Dipole_Debye 4.2552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.176

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 399.08

PM7_COSMO_Volue_cubic_ang 467

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 10.176

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -5.5395

PM7_Electronigativity_ev 5.5395

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 3.3091836784212227

OPENEYE_Name [(4~{R},5~{S})-5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

SMILES c1c(c(cc(c1F)F)F)C2CC=C(CC2N)C(=O)N3Cc4nnc(n4CC3)C(F)(F)F

Canonical_SMILES N[C@H]1CC(=CC[C@@H]1c1cc(F)c(cc1F)F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F

InChI 1/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2

InChI_3D 1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1

AuxInfo 1/0/N:9,13,16,15,14,1,2,12,10,17,3,5,4,6,18,7,11,8,19,27,26,28,29,30,31,24,20,21,23,22,25/E:(23,24,25)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;d9;s10;s7;s9;s10;;s15;s3s13;s14s17;s8;d7;d8s20;s7s8s15;s11s12s16;s18;d11;s4;s5;s6;s19;s19;s19;s1;s2;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s24;/rC:1.2546,-6.4161,0;.5808,-8.3046,0;.2712,-6.5973,0;1.9045,-7.183,0;-.0691,-7.5377,0;1.5708,-8.1311,0;1.736,-1.0071,0;2.6938,.311,0;.0032,-3.7571,0;-.8629,-3.257,0;-.8653,-1.507,0;.868,-1.5037,0;.0089,-4.7571,0;-1.732,-3.7621,0;.868,.5079,0;;-.8602,-5.2622,0;-1.735,-4.7672,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-3.4587,-4.4649,0;-1.732,-1.0082,0;2.8879,-7.0017,0;-1.0533,-7.7146,0;2.2173,-8.8941,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;1.4227,-5.9451,0;.4106,-8.7748,0;.4355,-3.5058,0;1.1887,-1.8873,0;.5468,-1.8869,0;.1817,-5.2263,0;.5009,-4.6679,0;-1.9034,-3.2924,0;-2.2245,-3.8484,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-1.179,-5.6474,0;-1.9038,-5.2379,0;-3.6301,-3.9952,0;-3.7798,-4.8482,0;

Duplicates DB08044_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p0.sdf

Formula	C₁₉H₁₇F₆N₅O
MW	445.38
InChIKey	NVVSPGQEXMJZIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.5259
PSA	77.04
MR	99.0854
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.24193
PM7_Total_Energy_ev	-6582.17498
PM7_Electronic_Energy_ev	-46851.21461
PM7_Dipole_Debye	4.2552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.176
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	399.08
PM7_COSMO_Volue_cubic_ang	467
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	10.176
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-5.5395
PM7_Electronigativity_ev	5.5395
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	3.3091836784212227
OPENEYE_Name	[(4~{R},5~{S})-5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILES	c1c(c(cc(c1F)F)F)C2CC=C(CC2N)C(=O)N3Cc4nnc(n4CC3)C(F)(F)F
Canonical_SMILES	N[C@H]1CC(=CC[C@@H]1c1cc(F)c(cc1F)F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F
InChI	1/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2
InChI_3D	1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
AuxInfo	1/0/N:9,13,16,15,14,1,2,12,10,17,3,5,4,6,18,7,11,8,19,27,26,28,29,30,31,24,20,21,23,22,25/E:(23,24,25)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;d9;s10;s7;s9;s10;;s15;s3s13;s14s17;s8;d7;d8s20;s7s8s15;s11s12s16;s18;d11;s4;s5;s6;s19;s19;s19;s1;s2;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s24;/rC:1.2546,-6.4161,0;.5808,-8.3046,0;.2712,-6.5973,0;1.9045,-7.183,0;-.0691,-7.5377,0;1.5708,-8.1311,0;1.736,-1.0071,0;2.6938,.311,0;.0032,-3.7571,0;-.8629,-3.257,0;-.8653,-1.507,0;.868,-1.5037,0;.0089,-4.7571,0;-1.732,-3.7621,0;.868,.5079,0;;-.8602,-5.2622,0;-1.735,-4.7672,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-3.4587,-4.4649,0;-1.732,-1.0082,0;2.8879,-7.0017,0;-1.0533,-7.7146,0;2.2173,-8.8941,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;1.4227,-5.9451,0;.4106,-8.7748,0;.4355,-3.5058,0;1.1887,-1.8873,0;.5468,-1.8869,0;.1817,-5.2263,0;.5009,-4.6679,0;-1.9034,-3.2924,0;-2.2245,-3.8484,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-1.179,-5.6474,0;-1.9038,-5.2379,0;-3.6301,-3.9952,0;-3.7798,-4.8482,0;
Duplicates	DB08044_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p0.sdf