CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6572_p0 (2909)

Formula C₁₃H₁₈N₆O₃

MW 306.32

InChIKey LJJHXRRUVASJDX-UHDSXBGNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

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 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.44

logP 0.362

PSA 139.18

MR 79.8997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.49827

PM7_Total_Energy_ev -3841.85582

PM7_Electronic_Energy_ev -26901.10636

PM7_Dipole_Debye 3.75638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 326.92

PM7_COSMO_Volue_cubic_ang 359.51

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.508558590492077

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

SMILES c1nc2c(c(n1)NCC=C(C)CO)ncn2CC(C(=O)O)N

Canonical_SMILES OC/C(=C/CNc1ncnc2c1ncn2C[C@@H](C(=O)O)N)/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/h15,21H

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)/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:9,6,10,12,11,1,2,7,13,3,5,4,8,18,19,15,14,16,17,22,21,20/rA:40cCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/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;s21;s22;/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;3.3948,-3.4195,0;-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;3.6028,-2.4413,0;4.1379,-4.0886,0;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;1.9682,-3.8829,0;2.4181,-5.0511,0;3.2418,-4.7835,0;.433,1.25,0;4.6135,-3.9342,0;0,4.5,0;

Duplicates ChEBI6572_p0;ChEBI30886_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p0.sdf

Formula	C₁₃H₁₈N₆O₃
MW	306.32
InChIKey	LJJHXRRUVASJDX-UHDSXBGNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
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	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.44
logP	0.362
PSA	139.18
MR	79.8997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.49827
PM7_Total_Energy_ev	-3841.85582
PM7_Electronic_Energy_ev	-26901.10636
PM7_Dipole_Debye	3.75638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	326.92
PM7_COSMO_Volue_cubic_ang	359.51
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.508558590492077
OPENEYE_Name	(2~{S})-2-amino-3-[6-[[(~{E})-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propanoic acid
SMILES	c1nc2c(c(n1)NCC=C(C)CO)ncn2CC(C(=O)O)N
Canonical_SMILES	OC/C(=C/CNc1ncnc2c1ncn2C[C@@H](C(=O)O)N)/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/h15,21H
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)/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:9,6,10,12,11,1,2,7,13,3,5,4,8,18,19,15,14,16,17,22,21,20/rA:40cCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/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;s21;s22;/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;3.3948,-3.4195,0;-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;3.6028,-2.4413,0;4.1379,-4.0886,0;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;1.9682,-3.8829,0;2.4181,-5.0511,0;3.2418,-4.7835,0;.433,1.25,0;4.6135,-3.9342,0;0,4.5,0;
Duplicates	ChEBI6572_p0;ChEBI30886_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6572_p0.sdf