CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07135_p7 (6511)

Formula C₂₂H₃₂FN₆O₂

MW 431.53

InChIKey ZPWDKZWKUOYOHA-DIZHQARDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

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 0.71

logP 0.8263

PSA 98.45

MR 119.953

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.87062

PM7_Total_Energy_ev -5300.54056

PM7_Electronic_Energy_ev -48461.99745

PM7_Dipole_Debye 12.97452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.457

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 423.47

PM7_COSMO_Volue_cubic_ang 527.39

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 11.457

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -7.64

PM7_Electronigativity_ev 7.64

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 7.64600471574535

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

SMILES c1nc2cccc(n2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)F)[NH3+]

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)[NH3+]

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/p+1/fC22H32FN6O2/h24H/q+1

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/p+1/t14-,15-,16-,19-,20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.1508,-6.5527,0;2.1473,-7.5457,0;.5208,-4.1919,0;1.8516,-3.0787,0;1.1658,-4.9629,0;2.4966,-3.8497,0;5.8643,-4.609,0;5.6489,-5.5854,0;4.2502,-4.7685,0;.867,-3.2537,0;2.1569,-4.7957,0;4.9995,-4.1039,0;.4153,-7.5397,0;1.276,-9.0427,0;3.1508,-6.5492,0;2.1508,-6.5457,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;4.6538,-5.6884,0;3.1473,-7.5492,0;1.2795,-8.0427,0;4.6477,-7.4205,0;3.0116,-8.0487,0;4.2608,-3.4298,0;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;6.0703,-4.1534,0;6.3387,-4.7667,0;6.1458,-5.6405,0;5.6471,-6.0854,0;3.8157,-5.0159,0;3.959,-4.362,0;.3748,-3.1656,0;2.6494,-4.8823,0;5.2957,-3.7011,0;.6668,-7.1075,0;.1637,-7.9718,0;-.0169,-7.2881,0;.776,-9.0409,0;1.776,-9.0444,0;1.2743,-9.5427,0;3.1525,-6.0492,0;1.6508,-6.544,0;3.6473,-7.551,0;2.6473,-7.5475,0;3.1455,-8.0492,0;

Duplicates DB07135_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p7.sdf

Formula	C₂₂H₃₂FN₆O₂
MW	431.53
InChIKey	ZPWDKZWKUOYOHA-DIZHQARDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
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	0.71
logP	0.8263
PSA	98.45
MR	119.953
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.87062
PM7_Total_Energy_ev	-5300.54056
PM7_Electronic_Energy_ev	-48461.99745
PM7_Dipole_Debye	12.97452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.457
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	423.47
PM7_COSMO_Volue_cubic_ang	527.39
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	11.457
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-7.64
PM7_Electronigativity_ev	7.64
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	7.64600471574535
OPENEYE_Name	[(1~{S},2~{S})-3-(dimethylamino)-1-[(3~{S})-3-fluoropyrrolidine-1-carbonyl]-3-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]propyl]ammonium
SMILES	c1nc2cccc(n2n1)C3CCC(CC3)C(C(=O)N(C)C)C(C(=O)N4CCC(C4)F)[NH3+]
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)[NH3+]
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/p+1/fC22H32FN6O2/h24H/q+1
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/p+1/t14-,15-,16-,19-,20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.1508,-6.5527,0;2.1473,-7.5457,0;.5208,-4.1919,0;1.8516,-3.0787,0;1.1658,-4.9629,0;2.4966,-3.8497,0;5.8643,-4.609,0;5.6489,-5.5854,0;4.2502,-4.7685,0;.867,-3.2537,0;2.1569,-4.7957,0;4.9995,-4.1039,0;.4153,-7.5397,0;1.276,-9.0427,0;3.1508,-6.5492,0;2.1508,-6.5457,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;4.6538,-5.6884,0;3.1473,-7.5492,0;1.2795,-8.0427,0;4.6477,-7.4205,0;3.0116,-8.0487,0;4.2608,-3.4298,0;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;6.0703,-4.1534,0;6.3387,-4.7667,0;6.1458,-5.6405,0;5.6471,-6.0854,0;3.8157,-5.0159,0;3.959,-4.362,0;.3748,-3.1656,0;2.6494,-4.8823,0;5.2957,-3.7011,0;.6668,-7.1075,0;.1637,-7.9718,0;-.0169,-7.2881,0;.776,-9.0409,0;1.776,-9.0444,0;1.2743,-9.5427,0;3.1525,-6.0492,0;1.6508,-6.544,0;3.6473,-7.551,0;2.6473,-7.5475,0;3.1455,-8.0492,0;
Duplicates	DB07135_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07135_p7.sdf