CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16173_p0 (12885)

Formula C₂₂H₂₃F₂N₅O

MW 411.46

InChIKey BUPRVECGWBHCQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.3191

PSA 76.18

MR 114.873

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.1472

PM7_Total_Energy_ev -5169.33313

PM7_Electronic_Energy_ev -42767.29795

PM7_Dipole_Debye 5.90943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 400.37

PM7_COSMO_Volue_cubic_ang 480.5

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 2.4524703091617446

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

SMILES c1cc(ccc1c2c(n3c(n2)C(N(CC3)C(=O)CN)(C)C)Nc4ccc(cc4)F)F

Canonical_SMILES NCC(=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

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

AuxInfo 1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5143,-1.8829,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;.2256,-2.2701,0;-2.381,-1.3841,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-3.2478,-.8854,0;3.0028,1.262,0;-1.5129,-2.8829,0;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;-2.6304,-1.8175,0;-2.1316,-.9508,0;-3.6804,-1.136,0;-3.2485,-.3854,0;3.4919,1.366,0;

Duplicates DB16173_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p0.sdf

Formula	C₂₂H₂₃F₂N₅O
MW	411.46
InChIKey	BUPRVECGWBHCQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.3191
PSA	76.18
MR	114.873
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.1472
PM7_Total_Energy_ev	-5169.33313
PM7_Electronic_Energy_ev	-42767.29795
PM7_Dipole_Debye	5.90943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	400.37
PM7_COSMO_Volue_cubic_ang	480.5
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	2.4524703091617446
OPENEYE_Name	2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethanone
SMILES	c1cc(ccc1c2c(n3c(n2)C(N(CC3)C(=O)CN)(C)C)Nc4ccc(cc4)F)F
Canonical_SMILES	NCC(=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
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
AuxInfo	1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5143,-1.8829,0;.868,.5079,0;;.868,-1.5037,0;1.9906,-2.8462,0;.2256,-2.2701,0;-2.381,-1.3841,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-3.2478,-.8854,0;3.0028,1.262,0;-1.5129,-2.8829,0;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;-2.6304,-1.8175,0;-2.1316,-.9508,0;-3.6804,-1.136,0;-3.2485,-.3854,0;3.4919,1.366,0;
Duplicates	DB16173_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16173_p0.sdf