CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21868_s0_p0_t1 (7368)

Formula C₁₆H₂₆N₇O₈P

MW 475.4

InChIKey UNFPULHQHLPOFK-SAXGOZGKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.57

logP -1.214

PSA 255.52

MR 110.766

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.51463

PM7_Total_Energy_ev -6157.36212

PM7_Electronic_Energy_ev -57849.5255

PM7_Dipole_Debye 11.88959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -1.86

PM7_COSMO_Area_square_ang 372.64

PM7_COSMO_Volue_cubic_ang 506

PM7_Electron_Affinity_ev 1.86

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 4.1155701897210815

OPENEYE_Name (2~{S})-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]amino]-2-azaniumyl-hexanoate

SMILES c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)(NCCCCC(C(=O)[O-])[NH3+])[O-])O)O

Canonical_SMILES OC(=O)[C@H](CCCCN[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)[NH3+]

InChI 1/C16H26N7O8P/c17-8(16(26)27)3-1-2-4-22-32(28,29)30-5-9-11(24)12(25)15(31-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,1-5,17H2,(H5,18,19,20,22,26,27,28,29)/f/h17,21-22H,18H2

InChI_3D 1S/C16H27N7O8P/c17-8(16(26)27)3-1-2-4-22-32(28,29)30-5-9-11(24)12(25)15(31-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,21,24-25H,1-5,17H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p+1/t8-,9+,11+,12+,15+/m0/s1

AuxInfo 1/6/N:12,13,14,15,11,1,2,16,9,3,7,8,5,4,10,6,23,21,18,17,19,22,20,29,30,24,26,25,27,31,28,32/E:(26,27)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCNNNN+NNN+O-O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s12;s12;s13;s6s14;d1s4;s1d5;s2s3;d2s4s10;s5;s15;s16;s6;;d6;;s9s10;s7;s8;s11;s22s25d27s31;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s21;s21;s22;s23;s23;s23;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.3249,5.4717,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;5.9863,3.2615,0;6.2929,2.3096,0;5.6797,4.2133,0;6.5995,1.3578,0;5.3731,5.1651,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;5.0665,6.117,0;6.5353,6.4494,0;5.4937,.3355,0;7.0664,4.8007,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;5.5104,3.1082,0;6.4622,3.4148,0;5.817,2.1563,0;6.7688,2.4629,0;5.2038,4.06,0;6.1556,4.3666,0;6.1236,1.2045,0;7.0754,1.5111,0;4.8972,5.0118,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;7.3949,.3008,0;4.5906,5.9637,0;5.5424,6.2703,0;4.9132,6.5929,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI21868_s0_p0_t1;ChEBI21868_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21868_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21868_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21868_s0_p0_t1.sdf

Formula	C₁₆H₂₆N₇O₈P
MW	475.4
InChIKey	UNFPULHQHLPOFK-SAXGOZGKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.57
logP	-1.214
PSA	255.52
MR	110.766
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.51463
PM7_Total_Energy_ev	-6157.36212
PM7_Electronic_Energy_ev	-57849.5255
PM7_Dipole_Debye	11.88959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-1.86
PM7_COSMO_Area_square_ang	372.64
PM7_COSMO_Volue_cubic_ang	506
PM7_Electron_Affinity_ev	1.86
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	4.1155701897210815
OPENEYE_Name	(2~{S})-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]amino]-2-azaniumyl-hexanoate
SMILES	c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)(NCCCCC(C(=O)[O-])[NH3+])[O-])O)O
Canonical_SMILES	OC(=O)[C@H](CCCCN[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)[NH3+]
InChI	1/C16H26N7O8P/c17-8(16(26)27)3-1-2-4-22-32(28,29)30-5-9-11(24)12(25)15(31-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,1-5,17H2,(H5,18,19,20,22,26,27,28,29)/f/h17,21-22H,18H2
InChI_3D	1S/C16H27N7O8P/c17-8(16(26)27)3-1-2-4-22-32(28,29)30-5-9-11(24)12(25)15(31-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,21,24-25H,1-5,17H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p+1/t8-,9+,11+,12+,15+/m0/s1
AuxInfo	1/6/N:12,13,14,15,11,1,2,16,9,3,7,8,5,4,10,6,23,21,18,17,19,22,20,29,30,24,26,25,27,31,28,32/E:(26,27)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCNNNN+NNN+O-O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s12;s12;s13;s6s14;d1s4;s1d5;s2s3;d2s4s10;s5;s15;s16;s6;;d6;;s9s10;s7;s8;s11;s22s25d27s31;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s21;s21;s22;s23;s23;s23;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.3249,5.4717,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;5.9863,3.2615,0;6.2929,2.3096,0;5.6797,4.2133,0;6.5995,1.3578,0;5.3731,5.1651,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;5.0665,6.117,0;6.5353,6.4494,0;5.4937,.3355,0;7.0664,4.8007,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;5.5104,3.1082,0;6.4622,3.4148,0;5.817,2.1563,0;6.7688,2.4629,0;5.2038,4.06,0;6.1556,4.3666,0;6.1236,1.2045,0;7.0754,1.5111,0;4.8972,5.0118,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;7.3949,.3008,0;4.5906,5.9637,0;5.5424,6.2703,0;4.9132,6.5929,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI21868_s0_p0_t1;ChEBI21868_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21868_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21868_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21868_s0_p0_t1.sdf