CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198438_s0_p7 (2541363)

Formula C₂₁H₂₅F₃N₈O₅

MW 526.48

InChIKey KNBQLYVTGCPHDR-HSMMPJAANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.51

logP -0.0707

PSA 198.31

MR 139.347

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.13518

PM7_Total_Energy_ev -7265.72056

PM7_Electronic_Energy_ev -65633.82099

PM7_Dipole_Debye 16.65049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.534

PM7_LUMO_Energy_ev -6.9

PM7_COSMO_Area_square_ang 458.2

PM7_COSMO_Volue_cubic_ang 560.35

PM7_Electron_Affinity_ev 6.9

PM7_Ionization_Energy_ev 14.534

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -10.717

PM7_Electronigativity_ev 10.717

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 15.045073225045847

OPENEYE_Name [(3~{a}~{S},4~{S},9~{S},10~{a}~{S})-2-azaniumylidene-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[2-(trifluoromethyl)benzoyl]amino]-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-6-ylidene]ammonium

SMILES c1ccc(c(c1)C(=O)NC2CN3C(=[NH2+])NC(C4C3(C2(O)O)NC(=[NH2+])N4)CN5C(=O)CCC5=O)C(F)(F)F

Canonical_SMILES [NH2]=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)NC(=O)c1ccccc1C(F)(F)F)C(=[NH2])N[C@H]2CN1C(=O)CCC1=O

InChI 1/C21H23F3N8O5/c22-21(23,24)10-4-2-1-3-9(10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/p+2/fC21H25F3N8O5/h27-30H,25-26H2/q+2

InChI_3D 1S/C21H25F3N8O5/c22-21(23,24)10-4-2-1-3-9(10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,27,29-30,36-37H,5-8,25-26H2,(H,28,35)/t11-,12-,15-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,20,14,5,6,17,16,7,8,15,11,9,10,18,19,21,35,36,37,22,23,25,29,24,26,27,28,30,31,32,33,34/E:(5,6)(13,14)(22,23,24)(33,34)(36,37)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s7;s8s12;;;s14;s15;s15;s16s18;s17;s6;d9;d10;s9s15;s10s17;s9s18;s7s8s20;s10s14s18;s11s16;d7;d8;d11;s19;s19;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s22;s23;s24;s25;s26;s29;s33;s34;s22;s23;/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;1.2481,-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;-4.2385,6.7883,0;1.7148,3.9498,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;1.8064,-2.0871,0;-.8675,1.5026,0;-2.8825,3.6223,0;.2487,-2.9504,0;3.5616,-1.7535,0;-2.3571,5.2727,0;-.2251,4.7422,0;.7791,3.1026,0;-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;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;1.4674,4.3842,0;-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;1.0754,2.6998,0;2.2148,3.9468,0;-2.1662,.2458,0;

Duplicates CHEMBL5198438_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198438_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198438_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198438_s0_p7.sdf

Formula	C₂₁H₂₅F₃N₈O₅
MW	526.48
InChIKey	KNBQLYVTGCPHDR-HSMMPJAANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.51
logP	-0.0707
PSA	198.31
MR	139.347
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.13518
PM7_Total_Energy_ev	-7265.72056
PM7_Electronic_Energy_ev	-65633.82099
PM7_Dipole_Debye	16.65049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.534
PM7_LUMO_Energy_ev	-6.9
PM7_COSMO_Area_square_ang	458.2
PM7_COSMO_Volue_cubic_ang	560.35
PM7_Electron_Affinity_ev	6.9
PM7_Ionization_Energy_ev	14.534
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-10.717
PM7_Electronigativity_ev	10.717
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	15.045073225045847
OPENEYE_Name	[(3~{a}~{S},4~{S},9~{S},10~{a}~{S})-2-azaniumylidene-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[2-(trifluoromethyl)benzoyl]amino]-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-6-ylidene]ammonium
SMILES	c1ccc(c(c1)C(=O)NC2CN3C(=[NH2+])NC(C4C3(C2(O)O)NC(=[NH2+])N4)CN5C(=O)CCC5=O)C(F)(F)F
Canonical_SMILES	[NH2]=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)NC(=O)c1ccccc1C(F)(F)F)C(=[NH2])N[C@H]2CN1C(=O)CCC1=O
InChI	1/C21H23F3N8O5/c22-21(23,24)10-4-2-1-3-9(10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/p+2/fC21H25F3N8O5/h27-30H,25-26H2/q+2
InChI_3D	1S/C21H25F3N8O5/c22-21(23,24)10-4-2-1-3-9(10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,27,29-30,36-37H,5-8,25-26H2,(H,28,35)/t11-,12-,15-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,20,14,5,6,17,16,7,8,15,11,9,10,18,19,21,35,36,37,22,23,25,29,24,26,27,28,30,31,32,33,34/E:(5,6)(13,14)(22,23,24)(33,34)(36,37)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s7;s8s12;;;s14;s15;s15;s16s18;s17;s6;d9;d10;s9s15;s10s17;s9s18;s7s8s20;s10s14s18;s11s16;d7;d8;d11;s19;s19;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s22;s23;s24;s25;s26;s29;s33;s34;s22;s23;/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;1.2481,-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;-4.2385,6.7883,0;1.7148,3.9498,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;1.8064,-2.0871,0;-.8675,1.5026,0;-2.8825,3.6223,0;.2487,-2.9504,0;3.5616,-1.7535,0;-2.3571,5.2727,0;-.2251,4.7422,0;.7791,3.1026,0;-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;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;1.4674,4.3842,0;-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;1.0754,2.6998,0;2.2148,3.9468,0;-2.1662,.2458,0;
Duplicates	CHEMBL5198438_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198438_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198438_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198438_s0_p7.sdf