CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182396 (97533)

Formula C₁₁H₁₂N₄O₇

MW 312.24

InChIKey CIRNIUUAKUMAGX-QIQWJDNKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.41

logP -1.5666

PSA 159.79

MR 67.9861

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.43662

PM7_Total_Energy_ev -4323.75637

PM7_Electronic_Energy_ev -29011.27185

PM7_Dipole_Debye 7.72525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 291.28

PM7_COSMO_Volue_cubic_ang 323.13

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 2.986851851851852

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen carbonate

SMILES c1nc2c(n1C3C(C(C(O3)COC(=O)O)O)O)nc[nH]c2=O

Canonical_SMILES OC(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O

InChI 1/C11H12N4O7/c16-6-4(1-21-11(19)20)22-10(7(6)17)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,19,20)(H,12,13,18)/f/h13,19H

InChI_3D 1S/C11H12N4O7/c16-6-4(1-21-11(19)20)22-10(7(6)17)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,19,20)(H,12,13,18)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:11,4,1,9,2,7,8,3,5,10,6,13,15,12,14,20,21,16,17,19,22,18/E:(19,20)/F:11,4,1,9,2,7,8,3,5,10,6,13,15,12,14,20,21,16,19,17,22,18/rA:34cCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHH/rB:;d2;;s2;;;s7;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s5;d5;d6;s9s10;s6;s7;s8;s6s11;s1;s4;s7;s8;s9;s10;s11;s11;s15;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;-2.3065,-4.1618,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-1.9951,-5.1121,0;1.1523,-2.9869,0;-3.2851,-3.9563,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.3017,-.2592,0;-3.6188,-4.3287,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI182396

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182396.sdf

Formula	C₁₁H₁₂N₄O₇
MW	312.24
InChIKey	CIRNIUUAKUMAGX-QIQWJDNKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.41
logP	-1.5666
PSA	159.79
MR	67.9861
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.43662
PM7_Total_Energy_ev	-4323.75637
PM7_Electronic_Energy_ev	-29011.27185
PM7_Dipole_Debye	7.72525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	291.28
PM7_COSMO_Volue_cubic_ang	323.13
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	2.986851851851852
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen carbonate
SMILES	c1nc2c(n1C3C(C(C(O3)COC(=O)O)O)O)nc[nH]c2=O
Canonical_SMILES	OC(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O
InChI	1/C11H12N4O7/c16-6-4(1-21-11(19)20)22-10(7(6)17)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,19,20)(H,12,13,18)/f/h13,19H
InChI_3D	1S/C11H12N4O7/c16-6-4(1-21-11(19)20)22-10(7(6)17)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,19,20)(H,12,13,18)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:11,4,1,9,2,7,8,3,5,10,6,13,15,12,14,20,21,16,17,19,22,18/E:(19,20)/F:11,4,1,9,2,7,8,3,5,10,6,13,15,12,14,20,21,16,19,17,22,18/rA:34cCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHH/rB:;d2;;s2;;;s7;s7;s8;s9;d1s2;s3d4;s1s3s10;s4s5;d5;d6;s9s10;s6;s7;s8;s6s11;s1;s4;s7;s8;s9;s10;s11;s11;s15;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;-2.3065,-4.1618,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-1.9951,-5.1121,0;1.1523,-2.9869,0;-3.2851,-3.9563,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.3017,-.2592,0;-3.6188,-4.3287,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI182396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182396.sdf