CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07135_p0 (6510)

Formula C₂₂H₃₁FN₆O₂

MW 430.53

InChIKey ZPWDKZWKUOYOHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

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 1.05

logP 2.2434

PSA 96.83

MR 118.695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.85953

PM7_Total_Energy_ev -5293.57024

PM7_Electronic_Energy_ev -47734.02533

PM7_Dipole_Debye 5.79319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 425.39

PM7_COSMO_Volue_cubic_ang 526.85

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.766163787044629

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

SMILES c1nc2cccc(n2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)F)N

Canonical_SMILES F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)[C@@H]1CC[C@H](CC1)c1cccc2n1ncn2)N

InChI 1/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3

InChI_3D 1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

AuxInfo 1/0/N:19,20,4,5,3,9,10,11,12,13,14,15,1,16,17,18,6,2,22,21,8,7,31,27,23,24,28,26,25,30,29/E:(1,2)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;s4;d5;;;;;s9;s10;;s13;;s6s9s10;s11s12;s13s15;;;s7;s8s17s21;s1d2;d1;s2s6s24;s7s14s15;s21;s8s19s20;d7;d8;s18;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s27;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.1438,-8.5457,0;3.1508,-6.5492,0;.5208,-4.1919,0;1.8516,-3.0787,0;1.1658,-4.9629,0;2.4966,-3.8497,0;-.4627,-10.6183,0;.5152,-10.4097,0;-.2919,-9.0053,0;.867,-3.2537,0;2.1569,-4.7957,0;-.9617,-9.75,0;3.1447,-8.2813,0;4.6477,-7.4205,0;2.1473,-7.5457,0;2.1508,-6.5457,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;.6252,-9.4154,0;1.1473,-7.5422,0;3.6478,-7.417,0;3.0081,-9.0487,0;3.6538,-5.6849,0;-1.6306,-9.0066,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.0887,-3.9404,0;.1985,-4.5741,0;2.2848,-2.8289,0;1.6804,-2.6089,0;.7319,-5.2114,0;1.3342,-5.4337,0;2.9302,-4.0987,0;2.8178,-3.4666,0;-.9197,-10.8211,0;-.3083,-11.0938,0;.5668,-10.9071,0;1.0152,-10.4114,0;-.0415,-8.5726,0;-.6963,-8.7114,0;.3748,-3.1656,0;2.6494,-4.8823,0;-1.3666,-10.0434,0;2.7126,-8.0297,0;3.5769,-8.5328,0;2.8932,-8.7134,0;4.646,-7.9205,0;4.6495,-6.9205,0;5.1477,-7.4222,0;2.6473,-7.5475,0;1.6508,-6.544,0;.8958,-7.9744,0;.8988,-7.1083,0;

Duplicates DB07135_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p0.sdf

Formula	C₂₂H₃₁FN₆O₂
MW	430.53
InChIKey	ZPWDKZWKUOYOHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
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	1.05
logP	2.2434
PSA	96.83
MR	118.695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.85953
PM7_Total_Energy_ev	-5293.57024
PM7_Electronic_Energy_ev	-47734.02533
PM7_Dipole_Debye	5.79319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	425.39
PM7_COSMO_Volue_cubic_ang	526.85
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.766163787044629
OPENEYE_Name	(2~{S},3~{S})-3-amino-4-[(3~{S})-3-fluoropyrrolidin-1-yl]-~{N},~{N}-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butanamide
SMILES	c1nc2cccc(n2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)F)N
Canonical_SMILES	F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)[C@@H]1CC[C@H](CC1)c1cccc2n1ncn2)N
InChI	1/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3
InChI_3D	1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1
AuxInfo	1/0/N:19,20,4,5,3,9,10,11,12,13,14,15,1,16,17,18,6,2,22,21,8,7,31,27,23,24,28,26,25,30,29/E:(1,2)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;s4;d5;;;;;s9;s10;;s13;;s6s9s10;s11s12;s13s15;;;s7;s8s17s21;s1d2;d1;s2s6s24;s7s14s15;s21;s8s19s20;d7;d8;s18;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s27;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.1438,-8.5457,0;3.1508,-6.5492,0;.5208,-4.1919,0;1.8516,-3.0787,0;1.1658,-4.9629,0;2.4966,-3.8497,0;-.4627,-10.6183,0;.5152,-10.4097,0;-.2919,-9.0053,0;.867,-3.2537,0;2.1569,-4.7957,0;-.9617,-9.75,0;3.1447,-8.2813,0;4.6477,-7.4205,0;2.1473,-7.5457,0;2.1508,-6.5457,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;.6252,-9.4154,0;1.1473,-7.5422,0;3.6478,-7.417,0;3.0081,-9.0487,0;3.6538,-5.6849,0;-1.6306,-9.0066,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.0887,-3.9404,0;.1985,-4.5741,0;2.2848,-2.8289,0;1.6804,-2.6089,0;.7319,-5.2114,0;1.3342,-5.4337,0;2.9302,-4.0987,0;2.8178,-3.4666,0;-.9197,-10.8211,0;-.3083,-11.0938,0;.5668,-10.9071,0;1.0152,-10.4114,0;-.0415,-8.5726,0;-.6963,-8.7114,0;.3748,-3.1656,0;2.6494,-4.8823,0;-1.3666,-10.0434,0;2.7126,-8.0297,0;3.5769,-8.5328,0;2.8932,-8.7134,0;4.646,-7.9205,0;4.6495,-6.9205,0;5.1477,-7.4222,0;2.6473,-7.5475,0;1.6508,-6.544,0;.8958,-7.9744,0;.8988,-7.1083,0;
Duplicates	DB07135_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p0.sdf