CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18381 (6998)

Formula C₁₀H₁₅N₄O₉P

MW 366.22

InChIKey ABCOOORLYAOBOZ-DQFVTQEBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.9

logP -1.312

PSA 216.27

MR 74.0733

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.89999

PM7_Total_Energy_ev -5011.43516

PM7_Electronic_Energy_ev -35066.72034

PM7_Dipole_Debye 6.87826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 319.86

PM7_COSMO_Volue_cubic_ang 367.74

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.983072114285714

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(4-carbamoyl-5-formamido-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

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

Canonical_SMILES O=CNc1c(ncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C(=O)N

InChI 1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/f/h13,19-20H,11H2

InChI_3D 1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,4,8,2,6,7,5,3,9,13,11,14,12,15,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,4,8,2,6,7,5,3,9,13,11,14,12,15,19,20,16,21,22,17,23,18,24/E:(19,20)/rA:39cCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s1s3s9;s5;s3s4;d4;d5;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s4;s6;s7;s8;s9;s10;s10;s13;s13;s14;s19;s20;s21;s22;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.0006,.5911,0;-1.0305,-1.4144,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-.625,-2.3285,0;-1.2577,1.2606,0;-2.9517,.8998,0;-2.0249,-1.3086,0;6.023,.9977,0;1.4985,2.4398,0;.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;-1.8964,.1021,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-.1278,-2.3814,0;-.9194,-2.7326,0;-1.3618,1.7496,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;

Duplicates ChEBI18381

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18381.sdf

Formula	C₁₀H₁₅N₄O₉P
MW	366.22
InChIKey	ABCOOORLYAOBOZ-DQFVTQEBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.9
logP	-1.312
PSA	216.27
MR	74.0733
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.89999
PM7_Total_Energy_ev	-5011.43516
PM7_Electronic_Energy_ev	-35066.72034
PM7_Dipole_Debye	6.87826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	319.86
PM7_COSMO_Volue_cubic_ang	367.74
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.983072114285714
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(4-carbamoyl-5-formamido-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=O)C(=O)N
Canonical_SMILES	O=CNc1c(ncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C(=O)N
InChI	1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/f/h13,19-20H,11H2
InChI_3D	1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,4,8,2,6,7,5,3,9,13,11,14,12,15,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,4,8,2,6,7,5,3,9,13,11,14,12,15,19,20,16,21,22,17,23,18,24/E:(19,20)/rA:39cCCCCCCCCCCNNNNOOOOOOOOOPHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s1s3s9;s5;s3s4;d4;d5;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s4;s6;s7;s8;s9;s10;s10;s13;s13;s14;s19;s20;s21;s22;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.0006,.5911,0;-1.0305,-1.4144,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-.625,-2.3285,0;-1.2577,1.2606,0;-2.9517,.8998,0;-2.0249,-1.3086,0;6.023,.9977,0;1.4985,2.4398,0;.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;-1.8964,.1021,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-.1278,-2.3814,0;-.9194,-2.7326,0;-1.3618,1.7496,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;
Duplicates	ChEBI18381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18381.sdf