CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197340_t1 (2540211)

Formula C₁₂H₁₃N₇O₄

MW 319.28

InChIKey ZFZBSQXGUJYUCN-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.53

logP -1.708

PSA 165.95

MR 73.7108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.30573

PM7_Total_Energy_ev -4130.13778

PM7_Electronic_Energy_ev -29381.3801

PM7_Dipole_Debye 3.98594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.703

PM7_COSMO_Area_square_ang 298.39

PM7_COSMO_Volue_cubic_ang 335.94

PM7_Electron_Affinity_ev 1.703

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.521

PM7_Electronigativity_ev 5.521

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.99180735987428

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

SMILES c1c(n[nH]n1)c2c3c(c([nH]n3)C4C(C(C(O4)CO)O)O)ncn2

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2c1n[nH]nc1

InChI 1/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/f/h18-19H

InChI_3D 1S/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/t5-,10-,11-,12+/m1/s1

AuxInfo 1/1/N:1,12,2,6,11,5,3,4,7,10,9,8,15,14,13,19,18,16,17,23,22,21,20/F:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;d3;s7;s8;s9;s10;s11;d1;d2s3;s2d5;s7;s13;d4s16;d6s17;s8s11;s9;s10;s12;s1;s2;s8;s9;s10;s11;s12;s12;s16;s17;s21;s22;s23;/rC:.8107,1.5853,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;;0,1,0;1.8258,-1.8263,0;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;.5017,2.5379,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;-.4999,2.5407,0;1.8258,-.1969,0;-.8111,1.5856,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;1.286,1.43,0;-1.3007,-1.7643,0;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;-.7931,2.9458,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;

Duplicates CHEMBL5197340_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t1.sdf

Formula	C₁₂H₁₃N₇O₄
MW	319.28
InChIKey	ZFZBSQXGUJYUCN-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.53
logP	-1.708
PSA	165.95
MR	73.7108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.30573
PM7_Total_Energy_ev	-4130.13778
PM7_Electronic_Energy_ev	-29381.3801
PM7_Dipole_Debye	3.98594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.703
PM7_COSMO_Area_square_ang	298.39
PM7_COSMO_Volue_cubic_ang	335.94
PM7_Electron_Affinity_ev	1.703
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.521
PM7_Electronigativity_ev	5.521
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.99180735987428
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(2~{H}-triazol-4-yl)-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol
SMILES	c1c(n[nH]n1)c2c3c(c([nH]n3)C4C(C(C(O4)CO)O)O)ncn2
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2c1n[nH]nc1
InChI	1/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/f/h18-19H
InChI_3D	1S/C12H13N7O4/c20-2-5-10(21)11(22)12(23-5)9-7-8(17-18-9)6(13-3-14-7)4-1-15-19-16-4/h1,3,5,10-12,20-22H,2H2,(H,17,18)(H,15,16,19)/t5-,10-,11-,12+/m1/s1
AuxInfo	1/1/N:1,12,2,6,11,5,3,4,7,10,9,8,15,14,13,19,18,16,17,23,22,21,20/F:m/rA:36cCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;d3;s7;s8;s9;s10;s11;d1;d2s3;s2d5;s7;s13;d4s16;d6s17;s8s11;s9;s10;s12;s1;s2;s8;s9;s10;s11;s12;s12;s16;s17;s21;s22;s23;/rC:.8107,1.5853,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;;0,1,0;1.8258,-1.8263,0;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;.5017,2.5379,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;-.4999,2.5407,0;1.8258,-.1969,0;-.8111,1.5856,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;1.286,1.43,0;-1.3007,-1.7643,0;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;-.7931,2.9458,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;
Duplicates	CHEMBL5197340_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197340_t1.sdf