CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15955_p0_t1 (5298)

Formula C₁₄H₂₁N₆O₂

MW 305.36

InChIKey VSABNZFZVFUZGA-MKYCXDBENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -0.0743

PSA 135.29

MR 84.4423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.44522

PM7_Total_Energy_ev -3702.81038

PM7_Electronic_Energy_ev -27339.02294

PM7_Dipole_Debye 18.85326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.505

PM7_LUMO_Energy_ev -5.189

PM7_COSMO_Area_square_ang 330.55

PM7_COSMO_Volue_cubic_ang 362.16

PM7_Electron_Affinity_ev 5.189

PM7_Ionization_Energy_ev 11.505

PM7_Energy_Gap_ev 6.316

PM7_Global_Hardness_ev 3.158

PM7_Global_Softness_ev 0.31665611146295125

PM7_Chemical_Potential_ev -8.347

PM7_Electronigativity_ev 8.347

PM7_Back_Donation_Energy_ev -0.7895

PM7_Electrophilicity_ev 11.031097055098163

OPENEYE_Name (2~{S})-2-azaniumyl-4-[(6~{Z})-6-(3-methylbut-2-enyliminio)-7~{H}-purin-3-yl]butanoate

SMILES c1nc2c([nH]1)c(=[NH+]CC=C(C)C)ncn2CCC(C(=O)[O-])[NH3+]

Canonical_SMILES CC(=CC/[NH]=c/1ncn(c2c1[nH]cn2)CC[C@@H](C(=O)O)[NH3+])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/h3,7-8,10H,4-6,15H2,1-2H3,(H,17,18)(H,21,22)/p+1/fC14H21N6O2/h15-17H/q+1

InChI_3D 1S/C14H21N6O2/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,17,18)(H,21,22)/p+1/b16-12-/t10-/m0/s1

AuxInfo 1/1/N:9,10,6,12,11,13,1,4,7,14,2,5,3,8,20,19,17,15,16,18,21,22/E:(1,2)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNNNN+N+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;d6;;s7;s7;s6;;s12;s8s12;d1s3;d4s5;s1s2;s3s4s13;w5s11;s14;s8;d8;s1;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s19;s20;s20;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;-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,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;-.0023,-6.0116,0;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;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.5017,-5.0113,0;1.9803,.2786,0;.433,1.25,0;-.5023,-6.0113,0;.4977,-6.0119,0;-.0025,-6.5116,0;

Duplicates ChEBI15955_p0_t1;ChEBI15955_p7_t1;ChEBI57585_t1;ChEBI62934_p0_t1;ChEBI62934_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t1.sdf

Formula	C₁₄H₂₁N₆O₂
MW	305.36
InChIKey	VSABNZFZVFUZGA-MKYCXDBENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-0.0743
PSA	135.29
MR	84.4423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.44522
PM7_Total_Energy_ev	-3702.81038
PM7_Electronic_Energy_ev	-27339.02294
PM7_Dipole_Debye	18.85326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.505
PM7_LUMO_Energy_ev	-5.189
PM7_COSMO_Area_square_ang	330.55
PM7_COSMO_Volue_cubic_ang	362.16
PM7_Electron_Affinity_ev	5.189
PM7_Ionization_Energy_ev	11.505
PM7_Energy_Gap_ev	6.316
PM7_Global_Hardness_ev	3.158
PM7_Global_Softness_ev	0.31665611146295125
PM7_Chemical_Potential_ev	-8.347
PM7_Electronigativity_ev	8.347
PM7_Back_Donation_Energy_ev	-0.7895
PM7_Electrophilicity_ev	11.031097055098163
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[(6~{Z})-6-(3-methylbut-2-enyliminio)-7~{H}-purin-3-yl]butanoate
SMILES	c1nc2c([nH]1)c(=[NH+]CC=C(C)C)ncn2CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=CC/[NH]=c/1ncn(c2c1[nH]cn2)CC[C@@H](C(=O)O)[NH3+])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/h3,7-8,10H,4-6,15H2,1-2H3,(H,17,18)(H,21,22)/p+1/fC14H21N6O2/h15-17H/q+1
InChI_3D	1S/C14H21N6O2/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,17,18)(H,21,22)/p+1/b16-12-/t10-/m0/s1
AuxInfo	1/1/N:9,10,6,12,11,13,1,4,7,14,2,5,3,8,20,19,17,15,16,18,21,22/E:(1,2)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNNNN+N+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;d6;;s7;s7;s6;;s12;s8s12;d1s3;d4s5;s1s2;s3s4s13;w5s11;s14;s8;d8;s1;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s19;s20;s20;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;-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,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;-.0023,-6.0116,0;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;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.5017,-5.0113,0;1.9803,.2786,0;.433,1.25,0;-.5023,-6.0113,0;.4977,-6.0119,0;-.0025,-6.5116,0;
Duplicates	ChEBI15955_p0_t1;ChEBI15955_p7_t1;ChEBI57585_t1;ChEBI62934_p0_t1;ChEBI62934_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15955_p0_t1.sdf