CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199990_p7 (2542986)

Formula C₂₄H₂₁F₄N₆O

MW 485.47

InChIKey RKHQGHNLFBLWLG-LAOUDTCDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.3669

PSA 80.04

MR 128.027

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.49919

PM7_Total_Energy_ev -6497.9542

PM7_Electronic_Energy_ev -51523.46187

PM7_Dipole_Debye 15.32177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev -4.988

PM7_COSMO_Area_square_ang 449.02

PM7_COSMO_Volue_cubic_ang 528.22

PM7_Electron_Affinity_ev 4.988

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 5.905

PM7_Global_Hardness_ev 2.9525

PM7_Global_Softness_ev 0.3386960203217612

PM7_Chemical_Potential_ev -7.9405

PM7_Electronigativity_ev 7.9405

PM7_Back_Donation_Energy_ev -0.738125

PM7_Electrophilicity_ev 10.677652878916172

OPENEYE_Name 6-fluoro-2-[4-[[(7~{S})-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5Cc6nnc(n6CC5)C(F)(F)F

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C[N@H+]1CCn2c(C1)nnc2C(F)(F)F

InChI 1/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)/p+1/fC24H21F4N6O/h29,33H/q+1

InChI_3D 1S/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)/p+1

AuxInfo 1/1/N:3,4,1,2,18,21,22,20,5,6,23,19,11,8,13,10,9,12,15,7,14,17,16,24,32,33,34,35,29,27,25,26,30,28,31/E:(1,2)(3,4)(26,27,28)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;;;s9;s10;s15;;s18;s20;s11;s16;d15;d16s25;s12s14;s15s16s20;s17s21;s19s22s23;d17;s13;s24;s24;s24;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;s30;/rC:-2.2662,-4.7192,0;-.6348,-5.3095,0;-1.9242,-3.7739,0;-.2927,-4.3643,0;-2.6028,-9.6683,0;-3.7187,-8.3436,0;-2.0135,-8.0396,0;-1.6198,-5.4821,0;-1.838,-9.0241,0;-1.3993,-7.2505,0;-.9357,-3.5917,0;-2.9538,-7.6994,0;-3.5432,-9.3281,0;-1.9601,-6.4225,0;1.736,-1.0071,0;2.6938,.311,0;-.9589,-9.5007,0;-.3544,-7.3366,0;.868,-1.5037,0;.868,.5079,0;.2309,-8.1474,0;;-.5955,-2.6514,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;-2.9208,-6.6999,0;1.736,0,0;-.0381,-9.1106,0;0,-1.0058,0;-1.0069,-10.4996,0;-4.308,-9.9723,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-2.7584,-4.8076,0;-.3132,-5.6924,0;-2.2474,-3.3925,0;.1998,-4.278,0;-2.5151,-10.1606,0;-4.1888,-8.1735,0;-.4421,-6.8444,0;.106,-7.1415,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;.561,-7.7719,0;.6705,-8.3857,0;-.4922,-.0878,0;-.1728,.4692,0;-1.0656,-2.4812,0;-.1253,-2.8215,0;-3.3154,-6.3928,0;.3374,-9.4407,0;-.4925,-.9194,0;

Duplicates CHEMBL5199990_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p7.sdf

Formula	C₂₄H₂₁F₄N₆O
MW	485.47
InChIKey	RKHQGHNLFBLWLG-LAOUDTCDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.3669
PSA	80.04
MR	128.027
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.49919
PM7_Total_Energy_ev	-6497.9542
PM7_Electronic_Energy_ev	-51523.46187
PM7_Dipole_Debye	15.32177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	-4.988
PM7_COSMO_Area_square_ang	449.02
PM7_COSMO_Volue_cubic_ang	528.22
PM7_Electron_Affinity_ev	4.988
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	5.905
PM7_Global_Hardness_ev	2.9525
PM7_Global_Softness_ev	0.3386960203217612
PM7_Chemical_Potential_ev	-7.9405
PM7_Electronigativity_ev	7.9405
PM7_Back_Donation_Energy_ev	-0.738125
PM7_Electrophilicity_ev	10.677652878916172
OPENEYE_Name	6-fluoro-2-[4-[[(7~{S})-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)C[NH+]5Cc6nnc(n6CC5)C(F)(F)F
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)C[N@H+]1CCn2c(C1)nnc2C(F)(F)F
InChI	1/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)/p+1/fC24H21F4N6O/h29,33H/q+1
InChI_3D	1S/C24H20F4N6O/c25-15-9-17-20-16(5-6-29-22(17)35)21(30-18(20)10-15)14-3-1-13(2-4-14)11-33-7-8-34-19(12-33)31-32-23(34)24(26,27)28/h1-4,9-10,30H,5-8,11-12H2,(H,29,35)/p+1
AuxInfo	1/1/N:3,4,1,2,18,21,22,20,5,6,23,19,11,8,13,10,9,12,15,7,14,17,16,24,32,33,34,35,29,27,25,26,30,28,31/E:(1,2)(3,4)(26,27,28)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;;;s9;s10;s15;;s18;s20;s11;s16;d15;d16s25;s12s14;s15s16s20;s17s21;s19s22s23;d17;s13;s24;s24;s24;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;s30;/rC:-2.2662,-4.7192,0;-.6348,-5.3095,0;-1.9242,-3.7739,0;-.2927,-4.3643,0;-2.6028,-9.6683,0;-3.7187,-8.3436,0;-2.0135,-8.0396,0;-1.6198,-5.4821,0;-1.838,-9.0241,0;-1.3993,-7.2505,0;-.9357,-3.5917,0;-2.9538,-7.6994,0;-3.5432,-9.3281,0;-1.9601,-6.4225,0;1.736,-1.0071,0;2.6938,.311,0;-.9589,-9.5007,0;-.3544,-7.3366,0;.868,-1.5037,0;.868,.5079,0;.2309,-8.1474,0;;-.5955,-2.6514,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;-2.9208,-6.6999,0;1.736,0,0;-.0381,-9.1106,0;0,-1.0058,0;-1.0069,-10.4996,0;-4.308,-9.9723,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-2.7584,-4.8076,0;-.3132,-5.6924,0;-2.2474,-3.3925,0;.1998,-4.278,0;-2.5151,-10.1606,0;-4.1888,-8.1735,0;-.4421,-6.8444,0;.106,-7.1415,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;.561,-7.7719,0;.6705,-8.3857,0;-.4922,-.0878,0;-.1728,.4692,0;-1.0656,-2.4812,0;-.1253,-2.8215,0;-3.3154,-6.3928,0;.3374,-9.4407,0;-.4925,-.9194,0;
Duplicates	CHEMBL5199990_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199990_p7.sdf