CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6572_p7 (2910)

Formula C₁₃H₁₈N₆O₃

MW 306.32

InChIKey LJJHXRRUVASJDX-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.73

logP -1.0551

PSA 140.8

MR 81.1574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.8635

PM7_Total_Energy_ev -3841.20049

PM7_Electronic_Energy_ev -26655.92267

PM7_Dipole_Debye 11.36777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 328.27

PM7_COSMO_Volue_cubic_ang 354.58

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -5.238

PM7_Electronigativity_ev 5.238

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.304823416044327

OPENEYE_Name (2~{S})-2-azaniumyl-3-[6-[[(~{E})-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propanoate

SMILES c1nc2c(c(n1)NCC=C(C)CO)ncn2CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC/C(=CCNc1ncnc2c1ncn2C[C@@H](C(=O)O)[NH3+])/C

InChI 1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/f/h14-15H

InChI_3D 1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p+1/b8-2+/t9-/m0/s1

AuxInfo 1/1/N:9,6,10,12,11,1,2,7,13,3,5,4,8,18,19,15,14,16,17,22,20,21/E:(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCNNNNN+NOO-OHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s7;s6;s7;;s8s12;d1s4;s1d5;d2s3;s2s4s12;s13;s5s10;d8;s8;s11;s1;s2;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s19;s22;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;1.4927,-4.0374,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.7527,-4.6795,0;0,1,0;.7496,-3.3682,0;1.2847,-5.0156,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-.616,1.933,0;-1.116,1.067,0;-1.116,3.933,0;-.616,3.067,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;3.2282,-4.525,0;2.2772,-4.834,0;.433,1.25,0;0,4.5,0;2.9072,-5.1551,0;

Duplicates ChEBI6572_p7;ChEBI15877_p7;ChEBI30886_p7;ChEBI58927

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p7.sdf

Formula	C₁₃H₁₈N₆O₃
MW	306.32
InChIKey	LJJHXRRUVASJDX-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.73
logP	-1.0551
PSA	140.8
MR	81.1574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.8635
PM7_Total_Energy_ev	-3841.20049
PM7_Electronic_Energy_ev	-26655.92267
PM7_Dipole_Debye	11.36777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	328.27
PM7_COSMO_Volue_cubic_ang	354.58
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-5.238
PM7_Electronigativity_ev	5.238
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.304823416044327
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[6-[[(~{E})-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propanoate
SMILES	c1nc2c(c(n1)NCC=C(C)CO)ncn2CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC/C(=CCNc1ncnc2c1ncn2C[C@@H](C(=O)O)[NH3+])/C
InChI	1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/f/h14-15H
InChI_3D	1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p+1/b8-2+/t9-/m0/s1
AuxInfo	1/1/N:9,6,10,12,11,1,2,7,13,3,5,4,8,18,19,15,14,16,17,22,20,21/E:(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCNNNNN+NOO-OHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;;s7;s6;s7;;s8s12;d1s4;s1d5;d2s3;s2s4s12;s13;s5s10;d8;s8;s11;s1;s2;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s19;s22;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;1.4927,-4.0374,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.7527,-4.6795,0;0,1,0;.7496,-3.3682,0;1.2847,-5.0156,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-.616,1.933,0;-1.116,1.067,0;-1.116,3.933,0;-.616,3.067,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;3.2282,-4.525,0;2.2772,-4.834,0;.433,1.25,0;0,4.5,0;2.9072,-5.1551,0;
Duplicates	ChEBI6572_p7;ChEBI15877_p7;ChEBI30886_p7;ChEBI58927
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p7.sdf