CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189924_s0_p7 (2532069)

Formula C₁₈H₂₁F₆N₇O₄

MW 513.41

InChIKey KGGOSMYISLXZHL-FCVAQBFJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.37

logP 0.8535

PSA 181.16

MR 121.186

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.02676

PM7_Total_Energy_ev -7758.3149

PM7_Electronic_Energy_ev -63336.4078

PM7_Dipole_Debye 32.092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.069

PM7_LUMO_Energy_ev -7.243

PM7_COSMO_Area_square_ang 431.26

PM7_COSMO_Volue_cubic_ang 519.38

PM7_Electron_Affinity_ev 7.243

PM7_Ionization_Energy_ev 15.069

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -11.156

PM7_Electronigativity_ev 11.156

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 15.90293074367493

OPENEYE_Name [(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-9-[[2,5-bis(trifluoromethyl)benzoyl]amino]-10,10-dihydroxy-4-(hydroxymethyl)-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)CO)C(F)(F)F

Canonical_SMILES OC[C@@H]1NC(=[NH2])N2[C@@]3([C@H]1NC(=[NH2])N3)C(O)(O)[C@H](C2)NC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F

InChI 1/C18H19F6N7O4/c19-17(20,21)6-1-2-8(18(22,23)24)7(3-6)12(33)28-10-4-31-14(26)27-9(5-32)11-15(31,16(10,34)35)30-13(25)29-11/h1-3,9-11,32,34-35H,4-5H2,(H2,26,27)(H,28,33)(H3,25,29,30)/p+2/fC18H21F6N7O4/h27-30H,25-26H2/q+2

InChI_3D 1S/C18H21F6N7O4/c19-17(20,21)6-1-2-8(18(22,23)24)7(3-6)12(33)28-10-4-31-14(26)27-9(5-32)11-15(31,16(10,34)35)30-13(25)29-11/h1-3,9-11,27,29-30,32,34-35H,4-5,25-26H2,(H,28,33)/t9-,10-,11-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,10,16,5,4,6,13,12,11,9,7,8,14,15,17,18,30,31,32,33,34,35,19,20,22,25,21,23,24,29,26,27,28/E:(19,20,21)(22,23,24)(34,35)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;;s10;s11;s11;s12s14;s13;s5;s6;d7;d8;s7s11;s8s13;s7s14;s8s10s14;s9s12;d9;s15;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s10;s10;s11;s12;s13;s16;s16;s19;s20;s21;s22;s23;s25;s27;s28;s29;s19;s20;/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;1.2097,3.0867,0;-.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;-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;-.8675,1.5026,0;-2.8825,3.6223,0;-2.3571,5.2727,0;-.2251,4.7422,0;.7791,3.1026,0;1.8064,-2.0871,0;-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;-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;2.2988,-2.1742,0;2.2148,3.9468,0;-2.1662,.2458,0;

Duplicates CHEMBL5189924_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p7.sdf

Formula	C₁₈H₂₁F₆N₇O₄
MW	513.41
InChIKey	KGGOSMYISLXZHL-FCVAQBFJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.37
logP	0.8535
PSA	181.16
MR	121.186
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.02676
PM7_Total_Energy_ev	-7758.3149
PM7_Electronic_Energy_ev	-63336.4078
PM7_Dipole_Debye	32.092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.069
PM7_LUMO_Energy_ev	-7.243
PM7_COSMO_Area_square_ang	431.26
PM7_COSMO_Volue_cubic_ang	519.38
PM7_Electron_Affinity_ev	7.243
PM7_Ionization_Energy_ev	15.069
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-11.156
PM7_Electronigativity_ev	11.156
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	15.90293074367493
OPENEYE_Name	[(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-9-[[2,5-bis(trifluoromethyl)benzoyl]amino]-10,10-dihydroxy-4-(hydroxymethyl)-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)CO)C(F)(F)F
Canonical_SMILES	OC[C@@H]1NC(=[NH2])N2[C@@]3([C@H]1NC(=[NH2])N3)C(O)(O)[C@H](C2)NC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
InChI	1/C18H19F6N7O4/c19-17(20,21)6-1-2-8(18(22,23)24)7(3-6)12(33)28-10-4-31-14(26)27-9(5-32)11-15(31,16(10,34)35)30-13(25)29-11/h1-3,9-11,32,34-35H,4-5H2,(H2,26,27)(H,28,33)(H3,25,29,30)/p+2/fC18H21F6N7O4/h27-30H,25-26H2/q+2
InChI_3D	1S/C18H21F6N7O4/c19-17(20,21)6-1-2-8(18(22,23)24)7(3-6)12(33)28-10-4-31-14(26)27-9(5-32)11-15(31,16(10,34)35)30-13(25)29-11/h1-3,9-11,27,29-30,32,34-35H,4-5,25-26H2,(H,28,33)/t9-,10-,11-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,10,16,5,4,6,13,12,11,9,7,8,14,15,17,18,30,31,32,33,34,35,19,20,22,25,21,23,24,29,26,27,28/E:(19,20,21)(22,23,24)(34,35)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;;;s10;s11;s11;s12s14;s13;s5;s6;d7;d8;s7s11;s8s13;s7s14;s8s10s14;s9s12;d9;s15;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s10;s10;s11;s12;s13;s16;s16;s19;s20;s21;s22;s23;s25;s27;s28;s29;s19;s20;/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;1.2097,3.0867,0;-.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;-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;-.8675,1.5026,0;-2.8825,3.6223,0;-2.3571,5.2727,0;-.2251,4.7422,0;.7791,3.1026,0;1.8064,-2.0871,0;-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;-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;2.2988,-2.1742,0;2.2148,3.9468,0;-2.1662,.2458,0;
Duplicates	CHEMBL5189924_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189924_s0_p7.sdf