CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07092_p7 (6448)

Formula C₂₂H₃₁F₂N₆O₂

MW 449.53

InChIKey JNAZOMVWUGPITI-CCKMTCLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.1235

PSA 98.45

MR 120.042

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.67445

PM7_Total_Energy_ev -5752.79508

PM7_Electronic_Energy_ev -50802.59645

PM7_Dipole_Debye 17.6353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.466

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 434.38

PM7_COSMO_Volue_cubic_ang 538.41

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 11.466

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.754

PM7_Electronigativity_ev 7.754

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 8.09866864224138

OPENEYE_Name [(1~{S},2~{S})-1-(3,3-difluoropyrrolidine-1-carbonyl)-3-(dimethylamino)-3-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]propyl]ammonium

SMILES c1nc2ccc(cn2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)(F)F)[NH3+]

Canonical_SMILES O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)[NH3+])[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/p+1/fC22H31F2N6O2/h25H/q+1

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/p+1/t14-,15-,18-,19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-5.0834,-4.2769,0;-3.2193,-5.5118,0;-2.4996,-2.0541,0;-.869,-2.6468,0;-2.843,-2.9989,0;-1.2123,-3.5916,0;-8.3745,-3.7687,0;-7.4218,-3.4652,0;-7.4267,-5.0849,0;-1.5143,-1.8829,0;-2.2011,-3.7724,0;-8.3776,-4.7702,0;-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;-6.8334,-4.2743,0;-5.4516,-5.6424,0;-3.7206,-6.3771,0;-4.5821,-3.4117,0;-2.2193,-5.5134,0;-8.59,-5.7474,0;-9.3717,-4.6619,0;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;-8.872,-3.819,0;-8.4761,-3.2792,0;-7.6235,-3.0076,0;-6.9883,-3.2159,0;-6.9947,-5.3367,0;-7.6323,-5.5407,0;-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;-4.7199,-5.8756,0;-4.7214,-6.8756,0;-5.2206,-6.3748,0;-4.3354,-5.5771,0;-3.9673,-4.2117,0;-5.2022,-6.0758,0;-5.7009,-5.209,0;-5.885,-5.8917,0;

Duplicates DB07092_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p7.sdf

Formula	C₂₂H₃₁F₂N₆O₂
MW	449.53
InChIKey	JNAZOMVWUGPITI-CCKMTCLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.1235
PSA	98.45
MR	120.042
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.67445
PM7_Total_Energy_ev	-5752.79508
PM7_Electronic_Energy_ev	-50802.59645
PM7_Dipole_Debye	17.6353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.466
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	434.38
PM7_COSMO_Volue_cubic_ang	538.41
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	11.466
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.754
PM7_Electronigativity_ev	7.754
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	8.09866864224138
OPENEYE_Name	[(1~{S},2~{S})-1-(3,3-difluoropyrrolidine-1-carbonyl)-3-(dimethylamino)-3-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]propyl]ammonium
SMILES	c1nc2ccc(cn2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)(F)F)[NH3+]
Canonical_SMILES	O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)[NH3+])[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/p+1/fC22H31F2N6O2/h25H/q+1
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/p+1/t14-,15-,18-,19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-5.0834,-4.2769,0;-3.2193,-5.5118,0;-2.4996,-2.0541,0;-.869,-2.6468,0;-2.843,-2.9989,0;-1.2123,-3.5916,0;-8.3745,-3.7687,0;-7.4218,-3.4652,0;-7.4267,-5.0849,0;-1.5143,-1.8829,0;-2.2011,-3.7724,0;-8.3776,-4.7702,0;-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;-6.8334,-4.2743,0;-5.4516,-5.6424,0;-3.7206,-6.3771,0;-4.5821,-3.4117,0;-2.2193,-5.5134,0;-8.59,-5.7474,0;-9.3717,-4.6619,0;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;-8.872,-3.819,0;-8.4761,-3.2792,0;-7.6235,-3.0076,0;-6.9883,-3.2159,0;-6.9947,-5.3367,0;-7.6323,-5.5407,0;-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;-4.7199,-5.8756,0;-4.7214,-6.8756,0;-5.2206,-6.3748,0;-4.3354,-5.5771,0;-3.9673,-4.2117,0;-5.2022,-6.0758,0;-5.7009,-5.209,0;-5.885,-5.8917,0;
Duplicates	DB07092_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07092_p7.sdf