CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101892 (2036)

Formula C₁₂H₁₅N₅O₅

MW 309.28

InChIKey OBZJZDHRXBKKTJ-AONCVQJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.06

logP -0.9946

PSA 169.74

MR 72.9737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.08156

PM7_Total_Energy_ev -4083.54096

PM7_Electronic_Energy_ev -29191.15258

PM7_Dipole_Debye 8.47089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 293.53

PM7_COSMO_Volue_cubic_ang 330.11

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 2.467211238420283

OPENEYE_Name 4-amino-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

SMILES c1c(c2c(n1C3C(C(C(O3)CO)O)O)ncnc2N)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C(=O)N

InChI 1/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/f/h13-14H2

InChI_3D 1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

AuxInfo 1/1/N:1,12,2,4,10,3,8,9,6,7,5,11,16,17,14,13,15,22,20,21,18,19/F:m/rA:37cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;s4;;s8;s8;s9;s10;d2s5;s2d6;s1s5s11;s6;s7;d7;s10s11;s8;s9;s12;s1;s2;s8;s9;s10;s11;s12;s12;s16;s16;s17;s17;s20;s21;s22;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;.5408,1.6643,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-2.4863,-3.4256,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.519,1.8722,0;-.1283,2.4075,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.8535,1.5006,0;1.6735,2.3477,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL101892;CHEMBL2092999

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101892.sdf

Formula	C₁₂H₁₅N₅O₅
MW	309.28
InChIKey	OBZJZDHRXBKKTJ-AONCVQJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.06
logP	-0.9946
PSA	169.74
MR	72.9737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.08156
PM7_Total_Energy_ev	-4083.54096
PM7_Electronic_Energy_ev	-29191.15258
PM7_Dipole_Debye	8.47089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	293.53
PM7_COSMO_Volue_cubic_ang	330.11
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	2.467211238420283
OPENEYE_Name	4-amino-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES	c1c(c2c(n1C3C(C(C(O3)CO)O)O)ncnc2N)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C(=O)N
InChI	1/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/f/h13-14H2
InChI_3D	1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
AuxInfo	1/1/N:1,12,2,4,10,3,8,9,6,7,5,11,16,17,14,13,15,22,20,21,18,19/F:m/rA:37cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;s4;;s8;s8;s9;s10;d2s5;s2d6;s1s5s11;s6;s7;d7;s10s11;s8;s9;s12;s1;s2;s8;s9;s10;s11;s12;s12;s16;s16;s17;s17;s20;s21;s22;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;.5408,1.6643,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-2.4863,-3.4256,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.519,1.8722,0;-.1283,2.4075,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.8535,1.5006,0;1.6735,2.3477,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL101892;CHEMBL2092999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101892.sdf