CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177946 (94155)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey WKASGTGXOGALBG-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP -0.7015

PSA 99.12

MR 68.2318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.82668

PM7_Total_Energy_ev -3466.64709

PM7_Electronic_Energy_ev -22919.28082

PM7_Dipole_Debye 4.1767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 272.11

PM7_COSMO_Volue_cubic_ang 297.99

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.766580375782881

OPENEYE_Name 4-(3,7-dimethyl-2,6-dioxo-purin-1-yl)butanoic acid

SMILES c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCC(=O)O

Canonical_SMILES OC(=O)CCCn1c(=O)c2n(C)cnc2n(c1=O)C

InChI 1/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:7,8,10,9,11,1,6,2,3,4,5,12,13,14,15,18,19,16,17/E:(16,17)/F:7,8,10,9,11,1,6,2,3,4,5,12,13,14,15,19,18,16,17/rA:33nCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6;s9;s10;d1s3;s1s2s7;s3s5s8;s4s5s11;d4;d5;d6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3379,1.482,0;2.1349,.7541,0;-.0006,-3.0116,0;-3.4704,.9845,0;-2.603,.4871,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-4.3408,2.482,0;-5.2025,.9795,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-3.2217,1.4183,0;-3.7192,.5508,0;-2.3542,.9208,0;-2.8517,.0533,0;-1.4867,.4233,0;-1.9842,-.4442,0;-5.6362,1.2282,0;

Duplicates ChEBI177946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177946.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	WKASGTGXOGALBG-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	-0.7015
PSA	99.12
MR	68.2318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.82668
PM7_Total_Energy_ev	-3466.64709
PM7_Electronic_Energy_ev	-22919.28082
PM7_Dipole_Debye	4.1767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	272.11
PM7_COSMO_Volue_cubic_ang	297.99
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.766580375782881
OPENEYE_Name	4-(3,7-dimethyl-2,6-dioxo-purin-1-yl)butanoic acid
SMILES	c1nc2c(n1C)c(=O)n(c(=O)n2C)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCn1c(=O)c2n(C)cnc2n(c1=O)C
InChI	1/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:7,8,10,9,11,1,6,2,3,4,5,12,13,14,15,18,19,16,17/E:(16,17)/F:7,8,10,9,11,1,6,2,3,4,5,12,13,14,15,19,18,16,17/rA:33nCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6;s9;s10;d1s3;s1s2s7;s3s5s8;s4s5s11;d4;d5;d6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3379,1.482,0;2.1349,.7541,0;-.0006,-3.0116,0;-3.4704,.9845,0;-2.603,.4871,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-4.3408,2.482,0;-5.2025,.9795,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-3.2217,1.4183,0;-3.7192,.5508,0;-2.3542,.9208,0;-2.8517,.0533,0;-1.4867,.4233,0;-1.9842,-.4442,0;-5.6362,1.2282,0;
Duplicates	ChEBI177946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177946.sdf