CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15955_p0_t0 (5297)

Formula C₁₄H₂₀N₆O₂

MW 304.35

InChIKey KGVAAXZLUAKZEO-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.95

logP 1.7797

PSA 118.95

MR 83.5449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.68408

PM7_Total_Energy_ev -3696.30753

PM7_Electronic_Energy_ev -26360.60762

PM7_Dipole_Debye 4.57066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 341.5

PM7_COSMO_Volue_cubic_ang 370.2

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.792499872611465

OPENEYE_Name (2~{S})-2-amino-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butanoic acid

SMILES c1nc-2c(ncn(c2n1)CCC(C(=O)O)N)NCC=C(C)C

Canonical_SMILES CC(=CCNc1ncn(c2c1ncn2)CC[C@@H](C(=O)O)N)C

InChI 1/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1

AuxInfo 1/1/N:9,10,6,12,11,13,1,2,7,14,3,4,5,8,19,20,15,16,17,18,21,22/E:(1,2)(21,22)/F:9,10,6,12,11,13,1,2,7,14,3,4,5,8,19,20,15,16,17,18,22,21/E:(1,2)/rA:42cCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s7;s7;s6;;s12;s8s12;d1s3;s1d5;d2s4;s2s5s13;s14;s4s11;d8;s8;s1;s2;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;s20;s22;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7321,2,0;-1.7321,3,0;.9983,-5.0122,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;-.0011,-4.0116,0;-.0006,-3.0116,0;-.0017,-5.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;-.0023,-6.0116,0;0,1,0;1.4978,-5.8785,0;1.4988,-4.1464,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;.4989,-4.0119,0;-.5011,-4.0113,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.5017,-5.0113,0;.4306,-6.2618,0;-.4354,-6.2614,0;.433,1.25,0;1.9988,-4.1467,0;

Duplicates ChEBI15955_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t0.sdf

Formula	C₁₄H₂₀N₆O₂
MW	304.35
InChIKey	KGVAAXZLUAKZEO-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.95
logP	1.7797
PSA	118.95
MR	83.5449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.68408
PM7_Total_Energy_ev	-3696.30753
PM7_Electronic_Energy_ev	-26360.60762
PM7_Dipole_Debye	4.57066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	341.5
PM7_COSMO_Volue_cubic_ang	370.2
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.792499872611465
OPENEYE_Name	(2~{S})-2-amino-4-[6-(3-methylbut-2-enylamino)purin-3-yl]butanoic acid
SMILES	c1nc-2c(ncn(c2n1)CCC(C(=O)O)N)NCC=C(C)C
Canonical_SMILES	CC(=CCNc1ncn(c2c1ncn2)CC[C@@H](C(=O)O)N)C
InChI	1/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1
AuxInfo	1/1/N:9,10,6,12,11,13,1,2,7,14,3,4,5,8,19,20,15,16,17,18,21,22/E:(1,2)(21,22)/F:9,10,6,12,11,13,1,2,7,14,3,4,5,8,19,20,15,16,17,18,22,21/E:(1,2)/rA:42cCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s7;s7;s6;;s12;s8s12;d1s3;s1d5;d2s4;s2s5s13;s14;s4s11;d8;s8;s1;s2;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;s20;s22;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-1.7321,2,0;-1.7321,3,0;.9983,-5.0122,0;-2.5981,3.5,0;-.866,3.5,0;-.866,1.5,0;-.0011,-4.0116,0;-.0006,-3.0116,0;-.0017,-5.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;-.0023,-6.0116,0;0,1,0;1.4978,-5.8785,0;1.4988,-4.1464,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-1.116,3.933,0;-.616,3.067,0;-.433,3.75,0;-.616,1.933,0;-1.116,1.067,0;.4989,-4.0119,0;-.5011,-4.0113,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.5017,-5.0113,0;.4306,-6.2618,0;-.4354,-6.2614,0;.433,1.25,0;1.9988,-4.1467,0;
Duplicates	ChEBI15955_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t0.sdf