CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16173_p7 (12886)

Formula C₂₂H₂₄F₂N₅O

MW 412.46

InChIKey BUPRVECGWBHCQV-TZLCRIRYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.902

PSA 77.8

MR 116.131

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.91441

PM7_Total_Energy_ev -5175.97541

PM7_Electronic_Energy_ev -43134.50508

PM7_Dipole_Debye 34.89844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.277

PM7_LUMO_Energy_ev -4.219

PM7_COSMO_Area_square_ang 402.7

PM7_COSMO_Volue_cubic_ang 480.98

PM7_Electron_Affinity_ev 4.219

PM7_Ionization_Energy_ev 10.277

PM7_Energy_Gap_ev 6.058

PM7_Global_Hardness_ev 3.029

PM7_Global_Softness_ev 0.3301419610432486

PM7_Chemical_Potential_ev -7.248

PM7_Electronigativity_ev 7.248

PM7_Back_Donation_Energy_ev -0.75725

PM7_Electrophilicity_ev 8.671757015516672

OPENEYE_Name [2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1c2c(n3c(n2)C(N(CC3)C(=O)C[NH3+])(C)C)Nc4ccc(cc4)F)F

Canonical_SMILES [NH3+]CC(=O)N1CCn2c(C1(C)C)nc(c2Nc1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3/p+1/fC22H24F2N5O/h25H/q+1

InChI_3D 1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3/p+1

AuxInfo 1/1/N:20,21,1,2,5,6,7,8,3,4,17,18,22,9,11,12,10,16,13,14,15,19,29,30,26,27,23,24,25,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;;;s17;s15;s19;s19;s16;s13d15;s14s15s17;s16s18s19;s22;s10s14;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s26;s26;s27;s26;/rC:4.7832,.364,0;4.7834,-1.371,0;2.1437,3.5128,0;.8543,2.3519,0;5.7884,.364,0;5.7886,-1.371,0;1.4711,4.2598,0;.1818,3.0989,0;4.2858,-.5035,0;1.8319,2.5626,0;6.2962,-.5034,0;.4867,4.0567,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;.2256,-2.2701,0;-1.732,-1.0082,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-2.5988,-.5094,0;3.0028,1.262,0;-.8639,-2.507,0;7.2962,-.5034,0;-.1824,4.7998,0;4.5326,.7966,0;4.5327,-1.8037,0;2.633,3.616,0;.7005,1.8761,0;6.0371,.7978,0;6.0373,-1.8047,0;1.6271,4.7349,0;-.307,2.9935,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.3742,-2.5254,0;1.6071,-3.1669,0;2.3114,-3.2297,0;.6088,-2.5913,0;-.1576,-1.9489,0;-.0955,-2.6533,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-2.3494,-.0761,0;-2.8482,-.9428,0;3.4919,1.366,0;-3.0321,-.2601,0;

Duplicates DB16173_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p7.sdf

Formula	C₂₂H₂₄F₂N₅O
MW	412.46
InChIKey	BUPRVECGWBHCQV-TZLCRIRYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.902
PSA	77.8
MR	116.131
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.91441
PM7_Total_Energy_ev	-5175.97541
PM7_Electronic_Energy_ev	-43134.50508
PM7_Dipole_Debye	34.89844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.277
PM7_LUMO_Energy_ev	-4.219
PM7_COSMO_Area_square_ang	402.7
PM7_COSMO_Volue_cubic_ang	480.98
PM7_Electron_Affinity_ev	4.219
PM7_Ionization_Energy_ev	10.277
PM7_Energy_Gap_ev	6.058
PM7_Global_Hardness_ev	3.029
PM7_Global_Softness_ev	0.3301419610432486
PM7_Chemical_Potential_ev	-7.248
PM7_Electronigativity_ev	7.248
PM7_Back_Donation_Energy_ev	-0.75725
PM7_Electrophilicity_ev	8.671757015516672
OPENEYE_Name	[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1c2c(n3c(n2)C(N(CC3)C(=O)C[NH3+])(C)C)Nc4ccc(cc4)F)F
Canonical_SMILES	[NH3+]CC(=O)N1CCn2c(C1(C)C)nc(c2Nc1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3/p+1/fC22H24F2N5O/h25H/q+1
InChI_3D	1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3/p+1
AuxInfo	1/1/N:20,21,1,2,5,6,7,8,3,4,17,18,22,9,11,12,10,16,13,14,15,19,29,30,26,27,23,24,25,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;;;s17;s15;s19;s19;s16;s13d15;s14s15s17;s16s18s19;s22;s10s14;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s26;s26;s27;s26;/rC:4.7832,.364,0;4.7834,-1.371,0;2.1437,3.5128,0;.8543,2.3519,0;5.7884,.364,0;5.7886,-1.371,0;1.4711,4.2598,0;.1818,3.0989,0;4.2858,-.5035,0;1.8319,2.5626,0;6.2962,-.5034,0;.4867,4.0567,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;.2256,-2.2701,0;-1.732,-1.0082,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-2.5988,-.5094,0;3.0028,1.262,0;-.8639,-2.507,0;7.2962,-.5034,0;-.1824,4.7998,0;4.5326,.7966,0;4.5327,-1.8037,0;2.633,3.616,0;.7005,1.8761,0;6.0371,.7978,0;6.0373,-1.8047,0;1.6271,4.7349,0;-.307,2.9935,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.3742,-2.5254,0;1.6071,-3.1669,0;2.3114,-3.2297,0;.6088,-2.5913,0;-.1576,-1.9489,0;-.0955,-2.6533,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-2.3494,-.0761,0;-2.8482,-.9428,0;3.4919,1.366,0;-3.0321,-.2601,0;
Duplicates	DB16173_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p7.sdf