CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196634_s0_p7 (2539449)

Formula C₂₂H₂₄F₆N₈O₅

MW 594.48

InChIKey WMTNSLNLSJAZQW-UGSCRYICNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 69

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 -1.61

logP 0.9481

PSA 198.31

MR 144.349

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.88738

PM7_Total_Energy_ev -8772.57841

PM7_Electronic_Energy_ev -77851.44063

PM7_Dipole_Debye 25.28866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.966

PM7_LUMO_Energy_ev -6.966

PM7_COSMO_Area_square_ang 497.05

PM7_COSMO_Volue_cubic_ang 608.69

PM7_Electron_Affinity_ev 6.966

PM7_Ionization_Energy_ev 14.966

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -10.966

PM7_Electronigativity_ev 10.966

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 15.0316445

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

SMILES c1cc(c(cc1C(F)(F)F)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)c1cc(ccc1C(F)(F)F)C(F)(F)F)C(=[NH2])N[C@H]2CN1C(=O)CCC1=O

InChI 1/C22H22F6N8O5/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(39)32-12-7-36-18(30)31-11(6-35-13(37)3-4-14(35)38)15-19(36,20(12,40)41)34-17(29)33-15/h1-2,5,11-12,15,40-41H,3-4,6-7H2,(H2,30,31)(H,32,39)(H3,29,33,34)/p+2/fC22H24F6N8O5/h31-34H,29-30H2/q+2

InChI_3D 1S/C22H24F6N8O5/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(39)32-12-7-36-18(30)31-11(6-35-13(37)3-4-14(35)38)15-19(36,20(12,40)41)34-17(29)33-15/h1-2,5,11-12,15,31,33-34,40-41H,3-4,6-7,29-30H2,(H,32,39)/t11-,12-,15-,19-/m0/s1

AuxInfo 1/1/N:1,2,12,13,3,20,14,5,4,6,17,16,7,8,15,11,9,10,18,19,21,22,36,37,38,39,40,41,23,24,26,30,25,27,28,29,31,32,33,34,35/E:(3,4)(13,14)(23,24,25)(26,27,28)(37,38)(40,41)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s7;s8s12;;;s14;s15;s15;s16s18;s17;s5;s6;d9;d10;s9s15;s10s17;s9s18;s7s8s20;s10s14s18;s11s16;d7;d8;d11;s19;s19;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;s30;s34;s35;s23;s24;/rC:-6.6771,5.7298,0;-5.9361,6.409,0;-5.5048,4.4508,0;-4.7638,5.1301,0;-6.4577,4.7542,0;-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;-7.1949,4.0785,0;-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;-6.5192,3.3413,0;-7.8706,4.8156,0;-7.932,3.4027,0;-4.9142,7.5255,0;-3.5628,6.0512,0;-3.5014,7.464,0;-7.1542,5.8794,0;-6.0459,6.8969,0;-5.3972,3.9626,0;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 CHEMBL5196634_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196634_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196634_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196634_s0_p7.sdf

Formula	C₂₂H₂₄F₆N₈O₅
MW	594.48
InChIKey	WMTNSLNLSJAZQW-UGSCRYICNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	69
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	-1.61
logP	0.9481
PSA	198.31
MR	144.349
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.88738
PM7_Total_Energy_ev	-8772.57841
PM7_Electronic_Energy_ev	-77851.44063
PM7_Dipole_Debye	25.28866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.966
PM7_LUMO_Energy_ev	-6.966
PM7_COSMO_Area_square_ang	497.05
PM7_COSMO_Volue_cubic_ang	608.69
PM7_Electron_Affinity_ev	6.966
PM7_Ionization_Energy_ev	14.966
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-10.966
PM7_Electronigativity_ev	10.966
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	15.0316445
OPENEYE_Name	[(3~{a}~{S},4~{S},9~{S},10~{a}~{S})-2-azaniumylidene-9-[[2,5-bis(trifluoromethyl)benzoyl]amino]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-6-ylidene]ammonium
SMILES	c1cc(c(cc1C(F)(F)F)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)c1cc(ccc1C(F)(F)F)C(F)(F)F)C(=[NH2])N[C@H]2CN1C(=O)CCC1=O
InChI	1/C22H22F6N8O5/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(39)32-12-7-36-18(30)31-11(6-35-13(37)3-4-14(35)38)15-19(36,20(12,40)41)34-17(29)33-15/h1-2,5,11-12,15,40-41H,3-4,6-7H2,(H2,30,31)(H,32,39)(H3,29,33,34)/p+2/fC22H24F6N8O5/h31-34H,29-30H2/q+2
InChI_3D	1S/C22H24F6N8O5/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(39)32-12-7-36-18(30)31-11(6-35-13(37)3-4-14(35)38)15-19(36,20(12,40)41)34-17(29)33-15/h1-2,5,11-12,15,31,33-34,40-41H,3-4,6-7,29-30H2,(H,32,39)/t11-,12-,15-,19-/m0/s1
AuxInfo	1/1/N:1,2,12,13,3,20,14,5,4,6,17,16,7,8,15,11,9,10,18,19,21,22,36,37,38,39,40,41,23,24,26,30,25,27,28,29,31,32,33,34,35/E:(3,4)(13,14)(23,24,25)(26,27,28)(37,38)(40,41)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s7;s8s12;;;s14;s15;s15;s16s18;s17;s5;s6;d9;d10;s9s15;s10s17;s9s18;s7s8s20;s10s14s18;s11s16;d7;d8;d11;s19;s19;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;s30;s34;s35;s23;s24;/rC:-6.6771,5.7298,0;-5.9361,6.409,0;-5.5048,4.4508,0;-4.7638,5.1301,0;-6.4577,4.7542,0;-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;-7.1949,4.0785,0;-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;-6.5192,3.3413,0;-7.8706,4.8156,0;-7.932,3.4027,0;-4.9142,7.5255,0;-3.5628,6.0512,0;-3.5014,7.464,0;-7.1542,5.8794,0;-6.0459,6.8969,0;-5.3972,3.9626,0;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	CHEMBL5196634_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196634_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196634_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196634_s0_p7.sdf