CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12368_p0 (10125)

Formula C₂₄H₁₆F₃N₅

MW 431.42

InChIKey MRXBCEQZNKUUIP-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.762

PSA 77.05

MR 116.682

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.55869

PM7_Total_Energy_ev -5489.51476

PM7_Electronic_Energy_ev -44240.2735

PM7_Dipole_Debye 7.1481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 405.05

PM7_COSMO_Volue_cubic_ang 476.6

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 3.38097491370075

OPENEYE_Name (3~{S})-3-[2-(difluoromethyl)-4-pyridyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

SMILES c1cc(cc(c1)C2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5

Canonical_SMILES FC(c1nccc(c1)[C@@]1(N=C(c2c1cccc2F)N)c1cccc(c1)c1cncnc1)F

InChI 1/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/f/h28H2

InChI_3D 1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,14,15,17,19,18,20,21,16,24,22,23,30,31,32,29,25,26,27,28/E:(11,12)(26,27)(29,30)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;;;;s3d8;d11s12s14;;d4s8;s5d16;s7d9;d6s16;s9;s16;s17s18s19;s21;s11d13;d12s13;s10d21;d22s23;s22;s20;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s29;s29;/rC:2.1595,3.6447,0;;1.1646,3.7464,0;2.5682,2.7264,0;.868,.5079,0;0,-1.0058,0;4.2064,2.1861,0;.9832,2.0208,0;5.0739,.6835,0;5.0769,2.6887,0;-1.0131,2.2338,0;-.8266,3.9588,0;-2.4136,3.2576,0;.5744,2.9392,0;-.42,3.0452,0;1.736,-1.0071,0;1.9822,1.9098,0;1.736,0,0;4.2093,1.186,0;.868,-1.5037,0;5.9445,1.1861,0;2.6938,-1.3184,0;2.6938,.311,0;6.809,.6836,0;-2.0129,2.336,0;-1.8205,4.069,0;5.9504,2.1913,0;3.2858,-.5036,0;3.2345,-2.9828,0;.8674,-2.5037,0;7.3115,1.5482,0;6.3065,-.181,0;2.4528,4.0496,0;-.4337,.2487,0;.9613,4.2032,0;3.0656,2.6755,0;.868,1.0079,0;-.4327,-1.2564,0;3.773,2.4354,0;.688,1.6172,0;5.0732,.1835,0;5.0754,3.1887,0;-.8098,1.777,0;-.5315,4.3625,0;-2.9106,3.3127,0;7.2413,.4323,0;3.7236,-3.0868,0;2.8999,-3.3543,0;

Duplicates DB12368_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12368_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12368_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12368_p0.sdf

Formula	C₂₄H₁₆F₃N₅
MW	431.42
InChIKey	MRXBCEQZNKUUIP-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.762
PSA	77.05
MR	116.682
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.55869
PM7_Total_Energy_ev	-5489.51476
PM7_Electronic_Energy_ev	-44240.2735
PM7_Dipole_Debye	7.1481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	405.05
PM7_COSMO_Volue_cubic_ang	476.6
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	3.38097491370075
OPENEYE_Name	(3~{S})-3-[2-(difluoromethyl)-4-pyridyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILES	c1cc(cc(c1)C2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5
Canonical_SMILES	FC(c1nccc(c1)[C@@]1(N=C(c2c1cccc2F)N)c1cccc(c1)c1cncnc1)F
InChI	1/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/f/h28H2
InChI_3D	1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,14,15,17,19,18,20,21,16,24,22,23,30,31,32,29,25,26,27,28/E:(11,12)(26,27)(29,30)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;;;;s3d8;d11s12s14;;d4s8;s5d16;s7d9;d6s16;s9;s16;s17s18s19;s21;s11d13;d12s13;s10d21;d22s23;s22;s20;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s29;s29;/rC:2.1595,3.6447,0;;1.1646,3.7464,0;2.5682,2.7264,0;.868,.5079,0;0,-1.0058,0;4.2064,2.1861,0;.9832,2.0208,0;5.0739,.6835,0;5.0769,2.6887,0;-1.0131,2.2338,0;-.8266,3.9588,0;-2.4136,3.2576,0;.5744,2.9392,0;-.42,3.0452,0;1.736,-1.0071,0;1.9822,1.9098,0;1.736,0,0;4.2093,1.186,0;.868,-1.5037,0;5.9445,1.1861,0;2.6938,-1.3184,0;2.6938,.311,0;6.809,.6836,0;-2.0129,2.336,0;-1.8205,4.069,0;5.9504,2.1913,0;3.2858,-.5036,0;3.2345,-2.9828,0;.8674,-2.5037,0;7.3115,1.5482,0;6.3065,-.181,0;2.4528,4.0496,0;-.4337,.2487,0;.9613,4.2032,0;3.0656,2.6755,0;.868,1.0079,0;-.4327,-1.2564,0;3.773,2.4354,0;.688,1.6172,0;5.0732,.1835,0;5.0754,3.1887,0;-.8098,1.777,0;-.5315,4.3625,0;-2.9106,3.3127,0;7.2413,.4323,0;3.7236,-3.0868,0;2.8999,-3.3543,0;
Duplicates	DB12368_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12368_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12368_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12368_p0.sdf