CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07092_p0 (6447)

Formula C₂₂H₃₀F₂N₆O₂

MW 448.52

InChIKey JNAZOMVWUGPITI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.5406

PSA 96.83

MR 118.784

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.23705

PM7_Total_Energy_ev -5746.04428

PM7_Electronic_Energy_ev -50094.22644

PM7_Dipole_Debye 7.09809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 434.41

PM7_COSMO_Volue_cubic_ang 535.54

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.9042575924423324

OPENEYE_Name (2~{S},3~{S})-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-~{N},~{N}-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butanamide

SMILES c1nc2ccc(cn2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)(F)F)N

Canonical_SMILES O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)N)[C@@H]1CC[C@H](CC1)c1ccc2n(c1)ncn2)N(C)C

InChI 1/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3

InChI_3D 1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1

AuxInfo 1/0/N:19,20,9,10,11,12,4,3,13,14,5,15,1,16,17,6,2,22,21,8,7,18,31,32,27,23,24,28,26,25,30,29/E:(1,2)(3,4)(5,6)(23,24)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;;s4d5;;;;;s9;s10;;s13;;s6s9s10;s11s12;s13s15;;;s7;s8s17s21;s1d2;d1;s2s5s24;s7s14s15;s21;s8s19s20;d7;d8;s18;s18;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s27;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-5.4516,-5.6424,0;-3.2193,-5.5118,0;-2.4996,-2.0541,0;-.869,-2.6468,0;-2.843,-2.9989,0;-1.2123,-3.5916,0;-8.5521,-4.4275,0;-7.8811,-5.1688,0;-7.0712,-3.766,0;-1.5143,-1.8829,0;-2.2011,-3.7724,0;-8.0513,-3.5602,0;-3.222,-7.2439,0;-4.7206,-6.3756,0;-4.5848,-5.1437,0;-3.718,-4.6451,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-6.9658,-4.7651,0;-5.0834,-4.2769,0;-3.7206,-6.3771,0;-5.4531,-6.6424,0;-2.2193,-5.5134,0;-7.7438,-2.6086,0;-8.9652,-3.1542,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-2.4988,-1.5541,0;-2.9919,-1.9671,0;-.4356,-2.8962,0;-.5485,-2.2631,0;-3.2756,-2.7482,0;-3.1657,-3.3808,0;-1.2102,-4.0916,0;-.7197,-3.6772,0;-8.9569,-4.1339,0;-8.886,-4.7996,0;-8.2854,-5.463,0;-7.6317,-5.6022,0;-6.5712,-3.7655,0;-7.0198,-3.2687,0;-1.6851,-1.413,0;-2.029,-4.2418,0;-3.6554,-7.4932,0;-2.7886,-6.9946,0;-2.9726,-7.6773,0;-4.7214,-6.8756,0;-4.7199,-5.8756,0;-5.2206,-6.3748,0;-4.3354,-5.5771,0;-3.9673,-4.2117,0;-5.5834,-4.2762,0;-4.8328,-3.8443,0;

Duplicates DB07092_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p0.sdf

Formula	C₂₂H₃₀F₂N₆O₂
MW	448.52
InChIKey	JNAZOMVWUGPITI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.5406
PSA	96.83
MR	118.784
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.23705
PM7_Total_Energy_ev	-5746.04428
PM7_Electronic_Energy_ev	-50094.22644
PM7_Dipole_Debye	7.09809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	434.41
PM7_COSMO_Volue_cubic_ang	535.54
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.9042575924423324
OPENEYE_Name	(2~{S},3~{S})-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-~{N},~{N}-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butanamide
SMILES	c1nc2ccc(cn2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)(F)F)N
Canonical_SMILES	O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)N)[C@@H]1CC[C@H](CC1)c1ccc2n(c1)ncn2)N(C)C
InChI	1/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3
InChI_3D	1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1
AuxInfo	1/0/N:19,20,9,10,11,12,4,3,13,14,5,15,1,16,17,6,2,22,21,8,7,18,31,32,27,23,24,28,26,25,30,29/E:(1,2)(3,4)(5,6)(23,24)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;;s4d5;;;;;s9;s10;;s13;;s6s9s10;s11s12;s13s15;;;s7;s8s17s21;s1d2;d1;s2s5s24;s7s14s15;s21;s8s19s20;d7;d8;s18;s18;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s27;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-5.4516,-5.6424,0;-3.2193,-5.5118,0;-2.4996,-2.0541,0;-.869,-2.6468,0;-2.843,-2.9989,0;-1.2123,-3.5916,0;-8.5521,-4.4275,0;-7.8811,-5.1688,0;-7.0712,-3.766,0;-1.5143,-1.8829,0;-2.2011,-3.7724,0;-8.0513,-3.5602,0;-3.222,-7.2439,0;-4.7206,-6.3756,0;-4.5848,-5.1437,0;-3.718,-4.6451,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-6.9658,-4.7651,0;-5.0834,-4.2769,0;-3.7206,-6.3771,0;-5.4531,-6.6424,0;-2.2193,-5.5134,0;-7.7438,-2.6086,0;-8.9652,-3.1542,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-2.4988,-1.5541,0;-2.9919,-1.9671,0;-.4356,-2.8962,0;-.5485,-2.2631,0;-3.2756,-2.7482,0;-3.1657,-3.3808,0;-1.2102,-4.0916,0;-.7197,-3.6772,0;-8.9569,-4.1339,0;-8.886,-4.7996,0;-8.2854,-5.463,0;-7.6317,-5.6022,0;-6.5712,-3.7655,0;-7.0198,-3.2687,0;-1.6851,-1.413,0;-2.029,-4.2418,0;-3.6554,-7.4932,0;-2.7886,-6.9946,0;-2.9726,-7.6773,0;-4.7214,-6.8756,0;-4.7199,-5.8756,0;-5.2206,-6.3748,0;-4.3354,-5.5771,0;-3.9673,-4.2117,0;-5.5834,-4.2762,0;-4.8328,-3.8443,0;
Duplicates	DB07092_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p0.sdf