CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101527_s0_t1 (1616)

Formula C₁₆H₁₄F₃N₇O₃

MW 409.33

InChIKey VNBYLSUZKIXGNK-YVYMILKONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 1.3244

PSA 146.85

MR 106.478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.86652

PM7_Total_Energy_ev -5736.93705

PM7_Electronic_Energy_ev -39828.4816

PM7_Dipole_Debye 5.81073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.318

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 386.08

PM7_COSMO_Volue_cubic_ang 429.66

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 7.318

PM7_Energy_Gap_ev 5.6

PM7_Global_Hardness_ev 2.8

PM7_Global_Softness_ev 0.35714285714285715

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -0.7

PM7_Electrophilicity_ev 3.645057857142857

OPENEYE_Name [(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

SMILES c1cc(ccc1C(=O)OCC2CNc3c(c(=O)[nH]c(n3)N)N2)C4(N=N4)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)[C@@]1(N=N1)C(F)(F)F)OC[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N

InChI 1/C16H14F3N7O3/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/h1-4,9,22H,5-6H2,(H4,20,21,23,24,27)/f/h21,24H,20H2

InChI_3D 1S/C16H14F3N7O3/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/h1-4,9,22H,5-6H2,(H4,20,21,23,24,27)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,15,5,6,13,7,8,9,11,10,14,16,27,28,29,23,22,21,17,18,19,20,25,24,26/E:(1,2)(3,4)(17,18,19)(25,26)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s12;s6;s13;s14;s8d10;s9s10;s14;s14d19;s7s13;s8s12;s10;d11;d9;s11s15;s16;s16;s16;s1;s2;s3;s4;s12;s12;s13;s15;s15;s18;s21;s22;s23;s23;/rC:.0148,-5.0541,0;-1.6167,-4.4638,0;-.3272,-5.9993,0;-1.9587,-5.409,0;-.6317,-4.2911,0;-1.3157,-6.1816,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.2914,-3.3508,0;0,1.0057,0;;-1.9111,-7.8271,0;-.5954,-1.6456,0;-1.0439,-8.3252,0;2.6012,1.5124,0;3.4748,.0022,0;-2.5519,-8.5949,0;-2.898,-7.6547,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;.6931,-3.1752,0;2.6037,-1.4989,0;-.9357,-2.5859,0;-.5459,-7.458,0;-1.542,-9.1923,0;-.1768,-8.8232,0;.5069,-4.9656,0;-1.9382,-4.0809,0;-.0039,-6.3808,0;-2.4512,-5.4953,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL101527_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101527_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101527_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101527_s0_t1.sdf

Formula	C₁₆H₁₄F₃N₇O₃
MW	409.33
InChIKey	VNBYLSUZKIXGNK-YVYMILKONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	1.3244
PSA	146.85
MR	106.478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.86652
PM7_Total_Energy_ev	-5736.93705
PM7_Electronic_Energy_ev	-39828.4816
PM7_Dipole_Debye	5.81073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.318
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	386.08
PM7_COSMO_Volue_cubic_ang	429.66
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	7.318
PM7_Energy_Gap_ev	5.6
PM7_Global_Hardness_ev	2.8
PM7_Global_Softness_ev	0.35714285714285715
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-0.7
PM7_Electrophilicity_ev	3.645057857142857
OPENEYE_Name	[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILES	c1cc(ccc1C(=O)OCC2CNc3c(c(=O)[nH]c(n3)N)N2)C4(N=N4)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)[C@@]1(N=N1)C(F)(F)F)OC[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N
InChI	1/C16H14F3N7O3/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/h1-4,9,22H,5-6H2,(H4,20,21,23,24,27)/f/h21,24H,20H2
InChI_3D	1S/C16H14F3N7O3/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/h1-4,9,22H,5-6H2,(H4,20,21,23,24,27)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,15,5,6,13,7,8,9,11,10,14,16,27,28,29,23,22,21,17,18,19,20,25,24,26/E:(1,2)(3,4)(17,18,19)(25,26)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s12;s6;s13;s14;s8d10;s9s10;s14;s14d19;s7s13;s8s12;s10;d11;d9;s11s15;s16;s16;s16;s1;s2;s3;s4;s12;s12;s13;s15;s15;s18;s21;s22;s23;s23;/rC:.0148,-5.0541,0;-1.6167,-4.4638,0;-.3272,-5.9993,0;-1.9587,-5.409,0;-.6317,-4.2911,0;-1.3157,-6.1816,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.2914,-3.3508,0;0,1.0057,0;;-1.9111,-7.8271,0;-.5954,-1.6456,0;-1.0439,-8.3252,0;2.6012,1.5124,0;3.4748,.0022,0;-2.5519,-8.5949,0;-2.898,-7.6547,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;.6931,-3.1752,0;2.6037,-1.4989,0;-.9357,-2.5859,0;-.5459,-7.458,0;-1.542,-9.1923,0;-.1768,-8.8232,0;.5069,-4.9656,0;-1.9382,-4.0809,0;-.0039,-6.3808,0;-2.4512,-5.4953,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL101527_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101527_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101527_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101527_s0_t1.sdf