CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12412_p7 (10175)

Formula C₁₈H₂₀F₈N₅O₂

MW 490.39

InChIKey ZWPRRQZNBDYKLH-YBQVWKTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.533

PSA 94.04

MR 103.937

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.08074

PM7_Total_Energy_ev -7722.4823

PM7_Electronic_Energy_ev -58350.04638

PM7_Dipole_Debye 24.46388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.795

PM7_LUMO_Energy_ev -4.22

PM7_COSMO_Area_square_ang 409.54

PM7_COSMO_Volue_cubic_ang 497.95

PM7_Electron_Affinity_ev 4.22

PM7_Ionization_Energy_ev 12.795

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -8.5075

PM7_Electronigativity_ev 8.5075

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 8.44053134110787

OPENEYE_Name [(1~{S})-3-[2,4-bis(trifluoromethyl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-1-[(5,5-difluoro-2-oxo-1-piperidyl)methyl]-3-oxo-propyl]ammonium

SMILES c12c(nc(nc1C(F)(F)F)C(F)(F)F)CN(CC2)C(=O)CC(CN3C(=O)CCC(C3)(F)F)[NH3+]

Canonical_SMILES [NH3+][C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCc2c(C1)nc(nc2C(F)(F)F)C(F)(F)F

InChI 1/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/p+1/fC18H20F8N5O2/h27H/q+1

InChI_3D 1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/p+1/t9-/m0/s1

AuxInfo 1/1/N:9,7,10,11,14,15,8,12,16,1,2,5,6,3,4,13,17,18,26,27,28,29,30,31,32,33,23,19,20,22,21,24,25/E:(19,20)(21,22,23)(24,25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s1;s2;s5;s9;s7;;s10s12;s6;;s14s15;s3;s4;s2d4;d3s4;s5s12s15;s6s8s11;s16;d5;d6;s13;s13;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s23;s23;s23;/rC:1.7358,0,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;3.4727,-6.0112,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4726,-7.0164,0;4.3401,-7.514,0;3.4735,.0022,0;5.2077,-6.0114,0;5.2076,-7.0166,0;4.3406,-2.5036,0;4.3404,-4.5036,0;4.3405,-3.5036,0;.8679,2.2578,0;-.8653,-1.5069,0;.8679,-1.5035,0;;4.3403,-5.5036,0;3.4748,-1.0035,0;5.3405,-3.5037,0;2.6053,-5.5137,0;5.2069,-1.0037,0;6.1926,-6.844,0;5.5477,-7.957,0;-.1321,2.2578,0;1.8679,2.2578,0;.8679,3.2578,0;-.3641,-2.3722,0;-1.3665,-.6416,0;-1.7306,-2.0082,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.3025,-7.4866,0;2.9801,-6.93,0;4.661,-7.8974,0;4.019,-7.8973,0;3.6445,.472,0;3.966,-.0843,0;5.3806,-5.5423,0;5.7,-6.0993,0;4.8406,-2.5037,0;3.8406,-2.5035,0;4.8404,-4.5037,0;3.8404,-4.5035,0;3.8405,-3.5035,0;5.3405,-4.0037,0;5.3406,-3.0037,0;5.8405,-3.5038,0;

Duplicates DB12412_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12412_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12412_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12412_p7.sdf

Formula	C₁₈H₂₀F₈N₅O₂
MW	490.39
InChIKey	ZWPRRQZNBDYKLH-YBQVWKTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.533
PSA	94.04
MR	103.937
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.08074
PM7_Total_Energy_ev	-7722.4823
PM7_Electronic_Energy_ev	-58350.04638
PM7_Dipole_Debye	24.46388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.795
PM7_LUMO_Energy_ev	-4.22
PM7_COSMO_Area_square_ang	409.54
PM7_COSMO_Volue_cubic_ang	497.95
PM7_Electron_Affinity_ev	4.22
PM7_Ionization_Energy_ev	12.795
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-8.5075
PM7_Electronigativity_ev	8.5075
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	8.44053134110787
OPENEYE_Name	[(1~{S})-3-[2,4-bis(trifluoromethyl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-1-[(5,5-difluoro-2-oxo-1-piperidyl)methyl]-3-oxo-propyl]ammonium
SMILES	c12c(nc(nc1C(F)(F)F)C(F)(F)F)CN(CC2)C(=O)CC(CN3C(=O)CCC(C3)(F)F)[NH3+]
Canonical_SMILES	[NH3+][C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCc2c(C1)nc(nc2C(F)(F)F)C(F)(F)F
InChI	1/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/p+1/fC18H20F8N5O2/h27H/q+1
InChI_3D	1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/p+1/t9-/m0/s1
AuxInfo	1/1/N:9,7,10,11,14,15,8,12,16,1,2,5,6,3,4,13,17,18,26,27,28,29,30,31,32,33,23,19,20,22,21,24,25/E:(19,20)(21,22,23)(24,25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s1;s2;s5;s9;s7;;s10s12;s6;;s14s15;s3;s4;s2d4;d3s4;s5s12s15;s6s8s11;s16;d5;d6;s13;s13;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s23;s23;s23;/rC:1.7358,0,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;3.4727,-6.0112,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4726,-7.0164,0;4.3401,-7.514,0;3.4735,.0022,0;5.2077,-6.0114,0;5.2076,-7.0166,0;4.3406,-2.5036,0;4.3404,-4.5036,0;4.3405,-3.5036,0;.8679,2.2578,0;-.8653,-1.5069,0;.8679,-1.5035,0;;4.3403,-5.5036,0;3.4748,-1.0035,0;5.3405,-3.5037,0;2.6053,-5.5137,0;5.2069,-1.0037,0;6.1926,-6.844,0;5.5477,-7.957,0;-.1321,2.2578,0;1.8679,2.2578,0;.8679,3.2578,0;-.3641,-2.3722,0;-1.3665,-.6416,0;-1.7306,-2.0082,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.3025,-7.4866,0;2.9801,-6.93,0;4.661,-7.8974,0;4.019,-7.8973,0;3.6445,.472,0;3.966,-.0843,0;5.3806,-5.5423,0;5.7,-6.0993,0;4.8406,-2.5037,0;3.8406,-2.5035,0;4.8404,-4.5037,0;3.8404,-4.5035,0;3.8405,-3.5035,0;5.3405,-4.0037,0;5.3406,-3.0037,0;5.8405,-3.5038,0;
Duplicates	DB12412_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12412_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12412_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12412_p7.sdf