CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100285_t0 (305)

Formula C₁₆H₁₀F₃N₇O₃

MW 405.3

InChIKey CSPXVGUFACQACL-SHHVSDSFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.6979

PSA 148.83

MR 96.5629

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.1658

PM7_Total_Energy_ev -5681.75927

PM7_Electronic_Energy_ev -37869.11552

PM7_Dipole_Debye 3.63142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -1.903

PM7_COSMO_Area_square_ang 376.59

PM7_COSMO_Volue_cubic_ang 413.32

PM7_Electron_Affinity_ev 1.903

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -5.8135

PM7_Electronigativity_ev 5.8135

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 4.321286568213783

OPENEYE_Name (2-amino-4-hydroxy-pteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

SMILES c1cc(ccc1C(=O)OCc2cnc3c(n2)c(nc(n3)N)O)C4(N=N4)C(F)(F)F

Canonical_SMILES Nc1nc(O)c2c(n1)ncc(n2)COC(=O)c1ccc(cc1)[C@@]1(N=N1)C(F)(F)F

InChI 1/C16H10F3N7O3/c17-16(18,19)15(25-26-15)8-3-1-7(2-4-8)13(28)29-6-9-5-21-11-10(22-9)12(27)24-14(20)23-11/h1-5H,6H2,(H3,20,21,23,24,27)/f/h27H,20H2

InChI_3D 1S/C16H10F3N7O3/c17-16(18,19)15(25-26-15)8-3-1-7(2-4-8)13(28)29-6-9-5-21-11-10(22-9)12(27)24-14(20)23-11/h1-5H,6H2,(H3,20,21,23,24,27)

AuxInfo 1/1/N:1,2,3,4,5,15,6,7,9,8,10,11,13,12,14,16,27,28,29,23,17,18,19,20,21,22,25,24,26/E:(1,2)(3,4)(17,18,19)(25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;s7;s9;s14;s5d10;d8s9;s10d12;d11s12;s14;s14d21;s12;d13;s11;s13s15;s16;s16;s16;s1;s2;s3;s4;s5;s15;s15;s23;s23;s25;/rC:-2.5902,-3.5037,0;-3.4598,-2.0024,0;-3.46,-4.0075,0;-4.3296,-2.5062,0;0,1.0057,0;-2.5945,-2.5037,0;-4.3341,-3.5114,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7292,-2.0025,0;-5.8484,-4.3885,0;-.8653,-.5012,0;-5.5048,-5.3276,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-6.8329,-4.5643,0;-6.4933,-3.6217,0;4.3394,1.5081,0;-.8625,-2.5012,0;2.6037,-1.4989,0;-1.7306,-1.0025,0;-4.5657,-4.9839,0;-6.4438,-5.6713,0;-5.1611,-6.2667,0;-2.1565,-3.7525,0;-3.4598,-1.5024,0;-3.4578,-4.5075,0;-4.7623,-2.2556,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.3393,2.0081,0;4.7725,1.2582,0;3.0367,-1.749,0;

Duplicates CHEMBL100285_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t0.sdf

Formula	C₁₆H₁₀F₃N₇O₃
MW	405.3
InChIKey	CSPXVGUFACQACL-SHHVSDSFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.6979
PSA	148.83
MR	96.5629
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.1658
PM7_Total_Energy_ev	-5681.75927
PM7_Electronic_Energy_ev	-37869.11552
PM7_Dipole_Debye	3.63142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-1.903
PM7_COSMO_Area_square_ang	376.59
PM7_COSMO_Volue_cubic_ang	413.32
PM7_Electron_Affinity_ev	1.903
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-5.8135
PM7_Electronigativity_ev	5.8135
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	4.321286568213783
OPENEYE_Name	(2-amino-4-hydroxy-pteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILES	c1cc(ccc1C(=O)OCc2cnc3c(n2)c(nc(n3)N)O)C4(N=N4)C(F)(F)F
Canonical_SMILES	Nc1nc(O)c2c(n1)ncc(n2)COC(=O)c1ccc(cc1)[C@@]1(N=N1)C(F)(F)F
InChI	1/C16H10F3N7O3/c17-16(18,19)15(25-26-15)8-3-1-7(2-4-8)13(28)29-6-9-5-21-11-10(22-9)12(27)24-14(20)23-11/h1-5H,6H2,(H3,20,21,23,24,27)/f/h27H,20H2
InChI_3D	1S/C16H10F3N7O3/c17-16(18,19)15(25-26-15)8-3-1-7(2-4-8)13(28)29-6-9-5-21-11-10(22-9)12(27)24-14(20)23-11/h1-5H,6H2,(H3,20,21,23,24,27)
AuxInfo	1/1/N:1,2,3,4,5,15,6,7,9,8,10,11,13,12,14,16,27,28,29,23,17,18,19,20,21,22,25,24,26/E:(1,2)(3,4)(17,18,19)(25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;s7;s9;s14;s5d10;d8s9;s10d12;d11s12;s14;s14d21;s12;d13;s11;s13s15;s16;s16;s16;s1;s2;s3;s4;s5;s15;s15;s23;s23;s25;/rC:-2.5902,-3.5037,0;-3.4598,-2.0024,0;-3.46,-4.0075,0;-4.3296,-2.5062,0;0,1.0057,0;-2.5945,-2.5037,0;-4.3341,-3.5114,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7292,-2.0025,0;-5.8484,-4.3885,0;-.8653,-.5012,0;-5.5048,-5.3276,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-6.8329,-4.5643,0;-6.4933,-3.6217,0;4.3394,1.5081,0;-.8625,-2.5012,0;2.6037,-1.4989,0;-1.7306,-1.0025,0;-4.5657,-4.9839,0;-6.4438,-5.6713,0;-5.1611,-6.2667,0;-2.1565,-3.7525,0;-3.4598,-1.5024,0;-3.4578,-4.5075,0;-4.7623,-2.2556,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.3393,2.0081,0;4.7725,1.2582,0;3.0367,-1.749,0;
Duplicates	CHEMBL100285_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100285_t0.sdf