CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183161 (98016)

Formula C₁₀H₁₂ClN₅O₄

MW 301.69

InChIKey BNEHEACQOZFLPX-BPHJGAPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -0.6763

PSA 150.4

MR 67.7485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.34451

PM7_Total_Energy_ev -3767.60359

PM7_Electronic_Energy_ev -25369.95565

PM7_Dipole_Debye 2.85305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 276.91

PM7_COSMO_Volue_cubic_ang 307.97

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.274422671521656

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-(7-amino-5-chloro-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c12c(c(nc(n1)Cl)N)n[nH]c2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1nc(Cl)nc2N

InChI 1/C10H12ClN5O4/c11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/f/h15H,12H2

InChI_3D 1S/C10H12ClN5O4/c11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/t2-,6-,7-,8+/m1/s1

AuxInfo 1/1/N:10,9,1,3,2,8,7,6,4,5,20,15,11,13,14,12,19,18,17,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHH/rB:s1;d1;s2;;s3;s6;s7;s8;s9;s1d5;d2;d4s5;s3s12;s4;s6s9;s7;s8;s10;s5;s6;s7;s8;s9;s10;s10;s14;s15;s15;s17;s18;s19;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;2.4178,-1.0115,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.7333,-2.0149,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;

Duplicates ChEBI183161

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183161.sdf

Formula	C₁₀H₁₂ClN₅O₄
MW	301.69
InChIKey	BNEHEACQOZFLPX-BPHJGAPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-0.6763
PSA	150.4
MR	67.7485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.34451
PM7_Total_Energy_ev	-3767.60359
PM7_Electronic_Energy_ev	-25369.95565
PM7_Dipole_Debye	2.85305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	276.91
PM7_COSMO_Volue_cubic_ang	307.97
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.274422671521656
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-(7-amino-5-chloro-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c12c(c(nc(n1)Cl)N)n[nH]c2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1nc(Cl)nc2N
InChI	1/C10H12ClN5O4/c11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/f/h15H,12H2
InChI_3D	1S/C10H12ClN5O4/c11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/t2-,6-,7-,8+/m1/s1
AuxInfo	1/1/N:10,9,1,3,2,8,7,6,4,5,20,15,11,13,14,12,19,18,17,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHH/rB:s1;d1;s2;;s3;s6;s7;s8;s9;s1d5;d2;d4s5;s3s12;s4;s6s9;s7;s8;s10;s5;s6;s7;s8;s9;s10;s10;s14;s15;s15;s17;s18;s19;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;2.4178,-1.0115,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.7333,-2.0149,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;
Duplicates	ChEBI183161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183161.sdf