CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192207_s0_p0 (2534576)

Formula C₂₂H₂₁F₆N₇O₆

MW 593.45

InChIKey YOOKSEJVGUTPAS-ZEEBGRPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.7

logP 0.5558

PSA 191.17

MR 140.707

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.55911

PM7_Total_Energy_ev -8854.69339

PM7_Electronic_Energy_ev -78959.60833

PM7_Dipole_Debye 6.6954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -2.059

PM7_COSMO_Area_square_ang 478.56

PM7_COSMO_Volue_cubic_ang 592.99

PM7_Electron_Affinity_ev 2.059

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -5.656

PM7_Electronigativity_ev 5.656

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 4.446807895468446

OPENEYE_Name [(3~{a}~{S},4~{S},9~{S},10~{a}~{S})-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2,6-diimino-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate

SMILES c1cc(c(cc1C(F)(F)F)C(=O)OC2CN3C(=N)NC(C4C3(C2(O)O)NC(=N)N4)CN5C(=O)CCC5=O)C(F)(F)F

Canonical_SMILES N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)C(=N)N[C@H]2CN1C(=O)CCC1=O

InChI 1/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/f/h29-33H

InChI_3D 1S/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/t11-,12-,15-,19-/m0/s1

AuxInfo 1/1/N:1,2,12,13,3,20,14,5,4,6,17,16,7,8,15,11,9,10,18,19,21,22,36,37,38,39,40,41,23,24,26,25,27,28,29,30,31,32,33,34,35/E:(3,4)(13,14)(23,24,25)(26,27,28)(36,37)(39,40)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s7;s8s12;;;s14;s15;s15;s16s18;s17;s5;s6;w9;w10;s9s15;s10s17;s9s18;s7s8s20;s10s14s18;d7;d8;d11;s19;s19;s11s16;s21;s21;s21;s22;s22;s22;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s23;s24;s25;s26;s27;s33;s34;/rC:-6.6717,5.7469,0;-6.4598,4.7643,0;-4.9757,6.1127,0;-4.7638,5.1301,0;-5.9286,6.4161,0;-5.5047,4.4509,0;1.2481,-2.9172,0;2.7714,-2.3664,0;1.2097,3.0867,0;-.8675,.4976,0;-3.0963,4.5992,0;1.86,-3.7081,0;2.8018,-3.3675,0;-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;-6.1394,7.3936,0;-5.2939,3.4734,0;2.0936,4.5971,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;1.8064,-2.0871,0;-.8675,1.5026,0;.2487,-2.9504,0;3.5616,-1.7535,0;-2.3571,5.2727,0;-.2251,4.7422,0;1.5245,3.1854,0;-2.8825,3.6223,0;-5.1619,7.6044,0;-7.117,7.1828,0;-6.3503,8.3711,0;-6.2714,3.2625,0;-4.3164,3.6842,0;-5.0831,2.4958,0;-7.1475,5.9006,0;-6.8313,4.4297,0;-4.6056,6.4489,0;2.0779,-4.1581,0;1.435,-3.9714,0;3.2972,-3.2998,0;2.9214,-3.853,0;-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;.2065,4.9947,0;1.7252,3.6433,0;

Duplicates CHEMBL5192207_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192207_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192207_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192207_s0_p0.sdf

Formula	C₂₂H₂₁F₆N₇O₆
MW	593.45
InChIKey	YOOKSEJVGUTPAS-ZEEBGRPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.7
logP	0.5558
PSA	191.17
MR	140.707
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.55911
PM7_Total_Energy_ev	-8854.69339
PM7_Electronic_Energy_ev	-78959.60833
PM7_Dipole_Debye	6.6954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-2.059
PM7_COSMO_Area_square_ang	478.56
PM7_COSMO_Volue_cubic_ang	592.99
PM7_Electron_Affinity_ev	2.059
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-5.656
PM7_Electronigativity_ev	5.656
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	4.446807895468446
OPENEYE_Name	[(3~{a}~{S},4~{S},9~{S},10~{a}~{S})-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2,6-diimino-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILES	c1cc(c(cc1C(F)(F)F)C(=O)OC2CN3C(=N)NC(C4C3(C2(O)O)NC(=N)N4)CN5C(=O)CCC5=O)C(F)(F)F
Canonical_SMILES	N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)C(=N)N[C@H]2CN1C(=O)CCC1=O
InChI	1/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/f/h29-33H
InChI_3D	1S/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/t11-,12-,15-,19-/m0/s1
AuxInfo	1/1/N:1,2,12,13,3,20,14,5,4,6,17,16,7,8,15,11,9,10,18,19,21,22,36,37,38,39,40,41,23,24,26,25,27,28,29,30,31,32,33,34,35/E:(3,4)(13,14)(23,24,25)(26,27,28)(36,37)(39,40)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s7;s8s12;;;s14;s15;s15;s16s18;s17;s5;s6;w9;w10;s9s15;s10s17;s9s18;s7s8s20;s10s14s18;d7;d8;d11;s19;s19;s11s16;s21;s21;s21;s22;s22;s22;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s23;s24;s25;s26;s27;s33;s34;/rC:-6.6717,5.7469,0;-6.4598,4.7643,0;-4.9757,6.1127,0;-4.7638,5.1301,0;-5.9286,6.4161,0;-5.5047,4.4509,0;1.2481,-2.9172,0;2.7714,-2.3664,0;1.2097,3.0867,0;-.8675,.4976,0;-3.0963,4.5992,0;1.86,-3.7081,0;2.8018,-3.3675,0;-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;-6.1394,7.3936,0;-5.2939,3.4734,0;2.0936,4.5971,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;1.8064,-2.0871,0;-.8675,1.5026,0;.2487,-2.9504,0;3.5616,-1.7535,0;-2.3571,5.2727,0;-.2251,4.7422,0;1.5245,3.1854,0;-2.8825,3.6223,0;-5.1619,7.6044,0;-7.117,7.1828,0;-6.3503,8.3711,0;-6.2714,3.2625,0;-4.3164,3.6842,0;-5.0831,2.4958,0;-7.1475,5.9006,0;-6.8313,4.4297,0;-4.6056,6.4489,0;2.0779,-4.1581,0;1.435,-3.9714,0;3.2972,-3.2998,0;2.9214,-3.853,0;-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;.2065,4.9947,0;1.7252,3.6433,0;
Duplicates	CHEMBL5192207_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192207_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192207_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192207_s0_p0.sdf