CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192731_s0_p7 (2535152)

Formula C₁₇H₂₂F₃N₇O₄

MW 445.41

InChIKey PIGHRURPFWHXDQ-BAXMGHDYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

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 2

XLogP3 0

XLogP -2.28

logP -0.1653

PSA 181.16

MR 116.184

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.83819

PM7_Total_Energy_ev -6251.46358

PM7_Electronic_Energy_ev -51844.79395

PM7_Dipole_Debye 24.41906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.639

PM7_LUMO_Energy_ev -7.176

PM7_COSMO_Area_square_ang 392.47

PM7_COSMO_Volue_cubic_ang 471.35

PM7_Electron_Affinity_ev 7.176

PM7_Ionization_Energy_ev 14.639

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -10.9075

PM7_Electronigativity_ev 10.9075

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 15.941786982446738

OPENEYE_Name [(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-10,10-dihydroxy-4-(hydroxymethyl)-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)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)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)/p+2/fC17H22F3N7O4/h23-26H,21-22H2/q+2

InChI_3D 1S/C17H22F3N7O4/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/h1-4,9-11,23,25-26,28,30-31H,5-6,21-22H2,(H,24,29)/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:53cCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;;s10;s11;s11;s12s14;s13;s6;d7;d8;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;s18;s19;/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;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;-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;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 CHEMBL5192731_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p7.sdf

Formula	C₁₇H₂₂F₃N₇O₄
MW	445.41
InChIKey	PIGHRURPFWHXDQ-BAXMGHDYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
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	2
XLogP3	0
XLogP	-2.28
logP	-0.1653
PSA	181.16
MR	116.184
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.83819
PM7_Total_Energy_ev	-6251.46358
PM7_Electronic_Energy_ev	-51844.79395
PM7_Dipole_Debye	24.41906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.639
PM7_LUMO_Energy_ev	-7.176
PM7_COSMO_Area_square_ang	392.47
PM7_COSMO_Volue_cubic_ang	471.35
PM7_Electron_Affinity_ev	7.176
PM7_Ionization_Energy_ev	14.639
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-10.9075
PM7_Electronigativity_ev	10.9075
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	15.941786982446738
OPENEYE_Name	[(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-10,10-dihydroxy-4-(hydroxymethyl)-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)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)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)/p+2/fC17H22F3N7O4/h23-26H,21-22H2/q+2
InChI_3D	1S/C17H22F3N7O4/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/h1-4,9-11,23,25-26,28,30-31H,5-6,21-22H2,(H,24,29)/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:53cCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;;s10;s11;s11;s12s14;s13;s6;d7;d8;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;s18;s19;/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;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;-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;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	CHEMBL5192731_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192731_s0_p7.sdf