CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192731_s0_p0 (2535151)

Formula C₁₇H₂₀F₃N₇O₄

MW 443.39

InChIKey PIGHRURPFWHXDQ-KBCINXOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.28

logP -0.5937

PSA 176.82

MR 114.258

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.94494

PM7_Total_Energy_ev -6238.54158

PM7_Electronic_Energy_ev -50681.7686

PM7_Dipole_Debye 8.70104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 388.19

PM7_COSMO_Volue_cubic_ang 462.99

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.2809412501527557

OPENEYE_Name ~{N}-[(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-10,10-dihydroxy-4-(hydroxymethyl)-2,6-diimino-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-9-yl]-2-(trifluoromethyl)benzamide

SMILES c1ccc(c(c1)C(=O)NC2CN3C(=N)NC(C4C3(C2(O)O)NC(=N)N4)CO)C(F)(F)F

Canonical_SMILES OC[C@@H]1NC(=N)N2[C@@]3([C@H]1NC(=N)N3)C(O)(O)[C@H](C2)NC(=O)c1ccccc1C(F)(F)F

InChI 1/C17H20F3N7O4/c18-17(19,20)8-4-2-1-3-7(8)12(29)24-10-5-27-14(22)23-9(6-28)11-15(27,16(10,30)31)26-13(21)25-11/h1-4,9-11,28,30-31H,5-6H2,(H2,22,23)(H,24,29)(H3,21,25,26)/f/h21-26H

InChI_3D 1S/C17H20F3N7O4/c18-17(19,20)8-4-2-1-3-7(8)12(29)24-10-5-27-14(22)23-9(6-28)11-15(27,16(10,30)31)26-13(21)25-11/h1-4,9-11,28,30-31H,5-6H2,(H2,22,23)(H,24,29)(H3,21,25,26)/t9-,10-,11-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,16,5,6,13,12,11,9,7,8,14,15,17,29,30,31,18,19,21,24,20,22,23,28,25,26,27/E:(18,19,20)(30,31)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;;s10;s11;s11;s12s14;s13;s6;w7;w8;s7s11;s8s13;s7s14;s8s10s14;s9s12;d9;s15;s15;s16;s17;s17;s17;s1;s2;s3;s4;s10;s10;s11;s12;s13;s16;s16;s18;s19;s20;s21;s22;s24;s26;s27;s28;/rC:-6.4577,4.7542,0;-6.6771,5.7298,0;-5.5048,4.4508,0;-5.9361,6.409,0;-4.7638,5.1301,0;-4.9757,6.1126,0;1.2097,3.0867,0;-.8675,.4976,0;-3.0963,4.5992,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;1.465,-1.1472,0;-4.2385,6.7883,0;2.0936,4.5971,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;-2.8825,3.6223,0;-2.3571,5.2727,0;-.2251,4.7422,0;1.5245,3.1854,0;1.8064,-2.0871,0;-4.9142,7.5255,0;-3.5628,6.0512,0;-3.5014,7.464,0;-6.8263,4.4163,0;-7.1542,5.8794,0;-5.3972,3.9626,0;-6.0459,6.8969,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;2.5936,4.5941,0;-1.7321,-.5036,0;2.0997,2.0631,0;0,-.5,0;-.1185,3.3614,0;-3.2521,3.2855,0;.2065,4.9947,0;1.7252,3.6433,0;2.2988,-2.1742,0;

Duplicates CHEMBL5192731_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p0.sdf

Formula	C₁₇H₂₀F₃N₇O₄
MW	443.39
InChIKey	PIGHRURPFWHXDQ-KBCINXOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.28
logP	-0.5937
PSA	176.82
MR	114.258
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.94494
PM7_Total_Energy_ev	-6238.54158
PM7_Electronic_Energy_ev	-50681.7686
PM7_Dipole_Debye	8.70104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	388.19
PM7_COSMO_Volue_cubic_ang	462.99
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.2809412501527557
OPENEYE_Name	~{N}-[(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-10,10-dihydroxy-4-(hydroxymethyl)-2,6-diimino-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-9-yl]-2-(trifluoromethyl)benzamide
SMILES	c1ccc(c(c1)C(=O)NC2CN3C(=N)NC(C4C3(C2(O)O)NC(=N)N4)CO)C(F)(F)F
Canonical_SMILES	OC[C@@H]1NC(=N)N2[C@@]3([C@H]1NC(=N)N3)C(O)(O)[C@H](C2)NC(=O)c1ccccc1C(F)(F)F
InChI	1/C17H20F3N7O4/c18-17(19,20)8-4-2-1-3-7(8)12(29)24-10-5-27-14(22)23-9(6-28)11-15(27,16(10,30)31)26-13(21)25-11/h1-4,9-11,28,30-31H,5-6H2,(H2,22,23)(H,24,29)(H3,21,25,26)/f/h21-26H
InChI_3D	1S/C17H20F3N7O4/c18-17(19,20)8-4-2-1-3-7(8)12(29)24-10-5-27-14(22)23-9(6-28)11-15(27,16(10,30)31)26-13(21)25-11/h1-4,9-11,28,30-31H,5-6H2,(H2,22,23)(H,24,29)(H3,21,25,26)/t9-,10-,11-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,16,5,6,13,12,11,9,7,8,14,15,17,29,30,31,18,19,21,24,20,22,23,28,25,26,27/E:(18,19,20)(30,31)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;;s10;s11;s11;s12s14;s13;s6;w7;w8;s7s11;s8s13;s7s14;s8s10s14;s9s12;d9;s15;s15;s16;s17;s17;s17;s1;s2;s3;s4;s10;s10;s11;s12;s13;s16;s16;s18;s19;s20;s21;s22;s24;s26;s27;s28;/rC:-6.4577,4.7542,0;-6.6771,5.7298,0;-5.5048,4.4508,0;-5.9361,6.409,0;-4.7638,5.1301,0;-4.9757,6.1126,0;1.2097,3.0867,0;-.8675,.4976,0;-3.0963,4.5992,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;1.465,-1.1472,0;-4.2385,6.7883,0;2.0936,4.5971,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;-2.8825,3.6223,0;-2.3571,5.2727,0;-.2251,4.7422,0;1.5245,3.1854,0;1.8064,-2.0871,0;-4.9142,7.5255,0;-3.5628,6.0512,0;-3.5014,7.464,0;-6.8263,4.4163,0;-7.1542,5.8794,0;-5.3972,3.9626,0;-6.0459,6.8969,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;2.5936,4.5941,0;-1.7321,-.5036,0;2.0997,2.0631,0;0,-.5,0;-.1185,3.3614,0;-3.2521,3.2855,0;.2065,4.9947,0;1.7252,3.6433,0;2.2988,-2.1742,0;
Duplicates	CHEMBL5192731_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p0.sdf