CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195995 (2538752)

Formula C₂₄H₁₈F₄N₄O

MW 454.43

InChIKey HVSIBNLPIVZTMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 5.05838

PSA 69.02

MR 116.693

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.99309

PM7_Total_Energy_ev -6092.84553

PM7_Electronic_Energy_ev -50032.47665

PM7_Dipole_Debye 9.849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 411.6

PM7_COSMO_Volue_cubic_ang 510.4

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.037528994682198

OPENEYE_Name 2-fluoro-5-[[(3~{S},4~{R})-1-oxo-3-(3-pyridyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]methylamino]benzonitrile

SMILES C(#N)c1cc(ccc1F)NCC2c3ccccc3C(=O)N(C2c4cccnc4)CC(F)(F)F

Canonical_SMILES N#Cc1cc(NC[C@H]2c3ccccc3C(=O)N([C@@H]2c2cccnc2)CC(F)(F)F)ccc1F

InChI 1/C24H18F4N4O/c25-21-8-7-17(10-16(21)11-29)31-13-20-18-5-1-2-6-19(18)23(33)32(14-24(26,27)28)22(20)15-4-3-9-30-12-15/h1-10,12,20,22,31H,13-14H2

InChI_3D 1S/C24H18F4N4O/c25-21-8-7-17(10-16(21)11-29)31-13-20-18-5-1-2-6-19(18)23(33)32(14-24(26,27)28)22(20)15-4-3-9-30-12-15/h1-10,12,20,22,31H,13-14H2/t20-,22+/m0/s1

AuxInfo 1/0/N:3,2,4,7,6,5,8,9,11,10,1,12,22,23,15,13,17,16,14,20,18,21,19,24,30,31,32,33,25,26,28,27,29/E:(26,27,28)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;d8;;s4;;s1s10;d5;s7d12;d6s14;s8d10;s9d13;s14;s16;s15s20;s20;;s23;t1;d11s12;s19s21s23;s17s22;d19;s18;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s22;s23;s23;s28;/rC:1.689,-4.8323,0;0,1.0089,0;;6.8319,-.3165,0;.8707,1.5185,0;.8707,-.4993,0;5.8454,-.4808,0;4.6515,-4.3282,0;4.302,-5.2707,0;3.0248,-3.725,0;7.1819,.6258,0;5.5555,1.23,0;2.6753,-4.6675,0;1.7414,1.0089,0;5.2055,.2877,0;1.7371,0,0;4.0111,-3.5602,0;3.3121,-5.4451,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.7207,-1.8526,0;4.3535,1.4968,0;5.2222,1.9921,0;.7026,-4.9971,0;6.5455,1.4038,0;3.4848,1.0014,0;4.3588,-2.6226,0;2.6154,2.5125,0;2.9644,-6.3827,0;4.7268,2.8608,0;5.7175,1.1235,0;6.0908,2.4875,0;-.4338,1.2576,0;-.4326,-.2506,0;7.1502,-.7021,0;.8707,2.0185,0;.8712,-.9993,0;5.6713,-.9495,0;5.1443,-4.2437,0;4.6222,-5.6547,0;2.7063,-3.3396,0;7.6751,.7079,0;5.2355,1.6142,0;2.2806,-.8867,0;3.6487,-.4782,0;4.1056,-1.5336,0;3.3357,-2.1717,0;4.6012,1.0624,0;4.1058,1.9311,0;4.8517,-2.5387,0;

Duplicates CHEMBL5195995

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195995.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195995.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195995.sdf

Formula	C₂₄H₁₈F₄N₄O
MW	454.43
InChIKey	HVSIBNLPIVZTMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	5.05838
PSA	69.02
MR	116.693
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.99309
PM7_Total_Energy_ev	-6092.84553
PM7_Electronic_Energy_ev	-50032.47665
PM7_Dipole_Debye	9.849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	411.6
PM7_COSMO_Volue_cubic_ang	510.4
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.037528994682198
OPENEYE_Name	2-fluoro-5-[[(3~{S},4~{R})-1-oxo-3-(3-pyridyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]methylamino]benzonitrile
SMILES	C(#N)c1cc(ccc1F)NCC2c3ccccc3C(=O)N(C2c4cccnc4)CC(F)(F)F
Canonical_SMILES	N#Cc1cc(NC[C@H]2c3ccccc3C(=O)N([C@@H]2c2cccnc2)CC(F)(F)F)ccc1F
InChI	1/C24H18F4N4O/c25-21-8-7-17(10-16(21)11-29)31-13-20-18-5-1-2-6-19(18)23(33)32(14-24(26,27)28)22(20)15-4-3-9-30-12-15/h1-10,12,20,22,31H,13-14H2
InChI_3D	1S/C24H18F4N4O/c25-21-8-7-17(10-16(21)11-29)31-13-20-18-5-1-2-6-19(18)23(33)32(14-24(26,27)28)22(20)15-4-3-9-30-12-15/h1-10,12,20,22,31H,13-14H2/t20-,22+/m0/s1
AuxInfo	1/0/N:3,2,4,7,6,5,8,9,11,10,1,12,22,23,15,13,17,16,14,20,18,21,19,24,30,31,32,33,25,26,28,27,29/E:(26,27,28)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;d8;;s4;;s1s10;d5;s7d12;d6s14;s8d10;s9d13;s14;s16;s15s20;s20;;s23;t1;d11s12;s19s21s23;s17s22;d19;s18;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s22;s23;s23;s28;/rC:1.689,-4.8323,0;0,1.0089,0;;6.8319,-.3165,0;.8707,1.5185,0;.8707,-.4993,0;5.8454,-.4808,0;4.6515,-4.3282,0;4.302,-5.2707,0;3.0248,-3.725,0;7.1819,.6258,0;5.5555,1.23,0;2.6753,-4.6675,0;1.7414,1.0089,0;5.2055,.2877,0;1.7371,0,0;4.0111,-3.5602,0;3.3121,-5.4451,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.7207,-1.8526,0;4.3535,1.4968,0;5.2222,1.9921,0;.7026,-4.9971,0;6.5455,1.4038,0;3.4848,1.0014,0;4.3588,-2.6226,0;2.6154,2.5125,0;2.9644,-6.3827,0;4.7268,2.8608,0;5.7175,1.1235,0;6.0908,2.4875,0;-.4338,1.2576,0;-.4326,-.2506,0;7.1502,-.7021,0;.8707,2.0185,0;.8712,-.9993,0;5.6713,-.9495,0;5.1443,-4.2437,0;4.6222,-5.6547,0;2.7063,-3.3396,0;7.6751,.7079,0;5.2355,1.6142,0;2.2806,-.8867,0;3.6487,-.4782,0;4.1056,-1.5336,0;3.3357,-2.1717,0;4.6012,1.0624,0;4.1058,1.9311,0;4.8517,-2.5387,0;
Duplicates	CHEMBL5195995
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195995.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195995.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195995.sdf