CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18319 (6956)

Formula C₁₃H₁₉N₄O₁₂P

MW 454.29

InChIKey NAQGHJTUZRHGAC-XGFSVANDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -5.04

logP -2.1764

PSA 273.8

MR 91.4489

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.19794

PM7_Total_Energy_ev -6320.32349

PM7_Electronic_Energy_ev -47988.15777

PM7_Dipole_Debye 7.80112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 401.34

PM7_COSMO_Volue_cubic_ang 460.79

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.8331142638973734

OPENEYE_Name (2~{S})-2-[[5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbonyl]amino]butanedioic acid

SMILES c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)NC(=O)c1ncn(c1N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/f/h16,18,23,25-26H

InChI_3D 1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

AuxInfo 1/1/N:11,12,1,13,9,5,2,7,8,3,4,10,6,16,14,17,15,19,23,25,26,18,20,24,21,27,28,29,22,30/E:(18,19)(23,24)(25,26,27)/F:11,12,1,13,9,5,2,7,8,3,4,10,6,16,14,17,15,23,19,25,26,18,24,20,27,28,21,29,22,30/E:(25,26)/rA:49cCCCCCCCCCCCCCNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;s7;s8;s5;s9;s6s11;d1s2;s1s3s10;s3;s4s13;d4;d5;d6;;s9s10;s5;s6;s7;s8;;;s12;d21s27s28s29;s1;s7;s8;s9;s10;s11;s11;s12;s12;s13;s16;s16;s17;s23;s24;s25;s26;s27;s28;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.9499,-4.147,0;.036,-3.1194,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;-1.3611,-3.3388,0;3.4189,2.4872,0;-.7722,-2.5306,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-1.5444,-5.0611,0;.9501,-2.7139,0;6.023,.9977,0;1.4985,2.4398,0;-2.9443,-4.0412,0;-.0698,-4.1138,0;.1257,5.4393,0;-1.3731,2.9798,0;4.6584,.6262,0;5.6515,2.3622,0;4.2869,1.9907,0;5.155,1.4942,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.1763,-2.2361,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3139,-1.7752,0;-3.2387,-4.4453,0;.3343,-4.4082,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;

Duplicates ChEBI18319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18319.sdf

Formula	C₁₃H₁₉N₄O₁₂P
MW	454.29
InChIKey	NAQGHJTUZRHGAC-XGFSVANDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-5.04
logP	-2.1764
PSA	273.8
MR	91.4489
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.19794
PM7_Total_Energy_ev	-6320.32349
PM7_Electronic_Energy_ev	-47988.15777
PM7_Dipole_Debye	7.80112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	401.34
PM7_COSMO_Volue_cubic_ang	460.79
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.8331142638973734
OPENEYE_Name	(2~{S})-2-[[5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
SMILES	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC(=O)c1ncn(c1N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/f/h16,18,23,25-26H
InChI_3D	1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
AuxInfo	1/1/N:11,12,1,13,9,5,2,7,8,3,4,10,6,16,14,17,15,19,23,25,26,18,20,24,21,27,28,29,22,30/E:(18,19)(23,24)(25,26,27)/F:11,12,1,13,9,5,2,7,8,3,4,10,6,16,14,17,15,23,19,25,26,18,24,20,27,28,21,29,22,30/E:(25,26)/rA:49cCCCCCCCCCCCCCNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;s7;s8;s5;s9;s6s11;d1s2;s1s3s10;s3;s4s13;d4;d5;d6;;s9s10;s5;s6;s7;s8;;;s12;d21s27s28s29;s1;s7;s8;s9;s10;s11;s11;s12;s12;s13;s16;s16;s17;s23;s24;s25;s26;s27;s28;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.9499,-4.147,0;.036,-3.1194,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;-1.3611,-3.3388,0;3.4189,2.4872,0;-.7722,-2.5306,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-1.5444,-5.0611,0;.9501,-2.7139,0;6.023,.9977,0;1.4985,2.4398,0;-2.9443,-4.0412,0;-.0698,-4.1138,0;.1257,5.4393,0;-1.3731,2.9798,0;4.6584,.6262,0;5.6515,2.3622,0;4.2869,1.9907,0;5.155,1.4942,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.1763,-2.2361,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3139,-1.7752,0;-3.2387,-4.4453,0;.3343,-4.4082,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;
Duplicates	ChEBI18319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18319.sdf