CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195962_s0_p0 (2538710)

Formula C₁₇H₁₈F₃N₇O₅

MW 457.37

InChIKey IQKGOZLLTJRWPA-CRDYJWCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -7.31

logP -0.5014

PSA 193.89

MR 114.868

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.60179

PM7_Total_Energy_ev -6507.20882

PM7_Electronic_Energy_ev -52386.60174

PM7_Dipole_Debye 3.58295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 396.16

PM7_COSMO_Volue_cubic_ang 475.7

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -5.3615

PM7_Electronigativity_ev 5.3615

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 3.438067485946657

OPENEYE_Name (3~{a}~{S},4~{R},9~{S},10~{a}~{S})-10,10-dihydroxy-2,6-diimino-9-[[3-(trifluoromethyl)benzoyl]amino]-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purine-4-carboxylic acid

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)NC2CN3C(=N)NC(C4C3(C2(O)O)NC(=N)N4)C(=O)O

Canonical_SMILES N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)NC(=O)c1cccc(c1)C(F)(F)F)C(=N)N[C@H]2C(=O)O

InChI 1/C17H18F3N7O5/c18-17(19,20)7-3-1-2-6(4-7)11(28)23-8-5-27-14(22)24-9(12(29)30)10-15(27,16(8,31)32)26-13(21)25-10/h1-4,8-10,31-32H,5H2,(H2,22,24)(H,23,28)(H,29,30)(H3,21,25,26)/f/h21-26,29H

InChI_3D 1S/C17H18F3N7O5/c18-17(19,20)7-3-1-2-6(4-7)11(28)23-8-5-27-14(22)24-9(12(29)30)10-15(27,16(8,31)32)26-13(21)25-10/h1-4,8-10,31-32H,5H2,(H2,22,24)(H,23,28)(H,29,30)(H3,21,25,26)/t8-,9+,10-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,5,6,14,12,13,9,10,8,7,15,16,17,30,31,32,19,18,24,20,21,22,23,25,26,27,28,29/E:(18,19,20)(29,30)(31,32)/F:1,2,3,4,11,5,6,14,12,13,9,10,8,7,15,16,17,30,31,32,19,18,24,20,21,22,23,25,27,26,28,29/E:(18,19,20)(31,32)/rA:50cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s12;s11;s13;s14s15;s6;w7;w8;s7s12;s8s13;s8s15;s7s11s15;s9s14;d9;d10;s10;s16;s16;s17;s17;s17;s1;s2;s3;s4;s11;s11;s12;s13;s14;s18;s19;s20;s21;s22;s24;s27;s28;s29;/rC:-5.2158,6.1867,0;-4.2643,5.8792,0;-5.9598,5.5107,0;-4.7931,4.2266,0;-4.0491,4.9025,0;-5.7522,4.5272,0;-.8675,.4976,0;1.2097,3.0867,0;-3.0963,4.5992,0;1.465,-1.1472,0;-1.6183,2.1708,0;.8674,.4976,0;.8636,1.5048,0;-1.215,3.0914,0;0,2.0102,0;-.2148,2.9922,0;-6.4924,3.8548,0;-1.7328,-.0036,0;2.0936,4.5971,0;;1.6113,2.17,0;.2139,2.9879,0;-.8675,1.5026,0;-2.8825,3.6223,0;-2.3571,5.2727,0;2.4497,-1.3214,0;.8217,-1.9129,0;-.2251,4.7422,0;1.5245,3.1854,0;-7.1648,4.5949,0;-5.8199,3.1146,0;-7.2325,3.1823,0;-5.3213,6.6754,0;-3.8942,6.2154,0;-6.4356,5.6645,0;-4.6855,3.7383,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3597,.5852,0;1.3201,1.3009,0;-1.1139,3.5811,0;-1.7321,-.5036,0;2.5936,4.5941,0;0,-.5,0;2.0997,2.0631,0;-.1185,3.3614,0;-3.2521,3.2855,0;.9925,-2.3828,0;.2065,4.9947,0;1.7252,3.6433,0;

Duplicates CHEMBL5195962_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195962_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195962_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195962_s0_p0.sdf

Formula	C₁₇H₁₈F₃N₇O₅
MW	457.37
InChIKey	IQKGOZLLTJRWPA-CRDYJWCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-7.31
logP	-0.5014
PSA	193.89
MR	114.868
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.60179
PM7_Total_Energy_ev	-6507.20882
PM7_Electronic_Energy_ev	-52386.60174
PM7_Dipole_Debye	3.58295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	396.16
PM7_COSMO_Volue_cubic_ang	475.7
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-5.3615
PM7_Electronigativity_ev	5.3615
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	3.438067485946657
OPENEYE_Name	(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-10,10-dihydroxy-2,6-diimino-9-[[3-(trifluoromethyl)benzoyl]amino]-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purine-4-carboxylic acid
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)NC2CN3C(=N)NC(C4C3(C2(O)O)NC(=N)N4)C(=O)O
Canonical_SMILES	N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)NC(=O)c1cccc(c1)C(F)(F)F)C(=N)N[C@H]2C(=O)O
InChI	1/C17H18F3N7O5/c18-17(19,20)7-3-1-2-6(4-7)11(28)23-8-5-27-14(22)24-9(12(29)30)10-15(27,16(8,31)32)26-13(21)25-10/h1-4,8-10,31-32H,5H2,(H2,22,24)(H,23,28)(H,29,30)(H3,21,25,26)/f/h21-26,29H
InChI_3D	1S/C17H18F3N7O5/c18-17(19,20)7-3-1-2-6(4-7)11(28)23-8-5-27-14(22)24-9(12(29)30)10-15(27,16(8,31)32)26-13(21)25-10/h1-4,8-10,31-32H,5H2,(H2,22,24)(H,23,28)(H,29,30)(H3,21,25,26)/t8-,9+,10-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,5,6,14,12,13,9,10,8,7,15,16,17,30,31,32,19,18,24,20,21,22,23,25,26,27,28,29/E:(18,19,20)(29,30)(31,32)/F:1,2,3,4,11,5,6,14,12,13,9,10,8,7,15,16,17,30,31,32,19,18,24,20,21,22,23,25,27,26,28,29/E:(18,19,20)(31,32)/rA:50cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;s10;s12;s11;s13;s14s15;s6;w7;w8;s7s12;s8s13;s8s15;s7s11s15;s9s14;d9;d10;s10;s16;s16;s17;s17;s17;s1;s2;s3;s4;s11;s11;s12;s13;s14;s18;s19;s20;s21;s22;s24;s27;s28;s29;/rC:-5.2158,6.1867,0;-4.2643,5.8792,0;-5.9598,5.5107,0;-4.7931,4.2266,0;-4.0491,4.9025,0;-5.7522,4.5272,0;-.8675,.4976,0;1.2097,3.0867,0;-3.0963,4.5992,0;1.465,-1.1472,0;-1.6183,2.1708,0;.8674,.4976,0;.8636,1.5048,0;-1.215,3.0914,0;0,2.0102,0;-.2148,2.9922,0;-6.4924,3.8548,0;-1.7328,-.0036,0;2.0936,4.5971,0;;1.6113,2.17,0;.2139,2.9879,0;-.8675,1.5026,0;-2.8825,3.6223,0;-2.3571,5.2727,0;2.4497,-1.3214,0;.8217,-1.9129,0;-.2251,4.7422,0;1.5245,3.1854,0;-7.1648,4.5949,0;-5.8199,3.1146,0;-7.2325,3.1823,0;-5.3213,6.6754,0;-3.8942,6.2154,0;-6.4356,5.6645,0;-4.6855,3.7383,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3597,.5852,0;1.3201,1.3009,0;-1.1139,3.5811,0;-1.7321,-.5036,0;2.5936,4.5941,0;0,-.5,0;2.0997,2.0631,0;-.1185,3.3614,0;-3.2521,3.2855,0;.9925,-2.3828,0;.2065,4.9947,0;1.7252,3.6433,0;
Duplicates	CHEMBL5195962_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195962_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195962_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195962_s0_p0.sdf