CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194371_p0 (107619)

Formula C₁₇H₂₂N₅O₁₀P

MW 487.36

InChIKey BSABGNSIPKXNDL-KHIBBRBDNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.66

logP -2.2428

PSA 255.45

MR 110.153

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.98749

PM7_Total_Energy_ev -6446.56897

PM7_Electronic_Energy_ev -53182.6992

PM7_Dipole_Debye 46.91606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.75

PM7_LUMO_Energy_ev 3.547

PM7_COSMO_Area_square_ang 423.03

PM7_COSMO_Volue_cubic_ang 496.61

PM7_Electron_Affinity_ev -3.547

PM7_Ionization_Energy_ev 0.75

PM7_Energy_Gap_ev 4.297

PM7_Global_Hardness_ev 2.1485

PM7_Global_Softness_ev 0.46544100535257155

PM7_Chemical_Potential_ev 1.3985

PM7_Electronigativity_ev -1.3985

PM7_Back_Donation_Energy_ev -0.537125

PM7_Electrophilicity_ev 0.45515528275541073

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[2-amino-5-[[[(1~{S},4~{S},5~{R})-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-4-oxo-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c1c(c2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)nc([nH]c2=O)N)CNC4C=CC(C4O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(c2c1nc(N)[nH]c2=O)CN[C@H]1C=C[C@@H]([C@@H]1O)O)COP(=O)(O)O

InChI 1/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/p-2/fC17H22N5O10P/h21H,18H2/q-2

InChI_3D 1S/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/t7-,8-,9+,11+,12+,13+,16+/m0/s1

AuxInfo 1/1/N:5,6,16,1,17,3,9,10,14,2,11,12,13,4,7,15,8,21,22,18,20,19,28,29,30,31,25,23,24,26,32,27,33/E:(28,29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCNNNNNO-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;d5;s2;;s5;s6;s9s10;;s12;s12;s13;s3;s14;s4d8;s1s4s15;s7s8;s8;s9s16;;;d7;;s14s15;s10;s11;s12;s13;s17;s23s24d26s32;s1;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s20;s21;s21;s22;s28;s29;s30;s31;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;3.3315,2.2671,0;3.6419,3.2192,0;-1.8258,.1969,0;-2.6938,-1.3168,0;2.3299,2.2659,0;2.832,3.8057,0;2.0201,3.2214,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;.309,.951,0;-1.3138,-5.4499,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-2.2396,-8.3034,0;-2.8822,-7.0436,0;-1.8258,1.1969,0;-.9798,-7.6609,0;-.6735,-2.79,0;3.5014,4.5486,0;1.15,4.7397,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-1.6224,-6.4011,0;-1.931,-7.3523,0;1.092,-.8146,0;3.6254,1.8626,0;4.1174,3.3738,0;2.3824,1.7686,0;2.4983,4.1781,0;1.563,3.0189,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-1.263,-3.6826,0;.7659,-2.3774,0;-.1665,1.1056,0;.7846,.7965,0;-.8382,-5.6042,0;-1.7893,-5.2956,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.2835,2.2737,0;3.9904,4.4444,0;.65,4.7413,0;1.5029,-5.7192,0;2.6816,-2.6244,0;

Duplicates ChEBI194371_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194371_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194371_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194371_p0.sdf

Formula	C₁₇H₂₂N₅O₁₀P
MW	487.36
InChIKey	BSABGNSIPKXNDL-KHIBBRBDNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.66
logP	-2.2428
PSA	255.45
MR	110.153
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.98749
PM7_Total_Energy_ev	-6446.56897
PM7_Electronic_Energy_ev	-53182.6992
PM7_Dipole_Debye	46.91606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.75
PM7_LUMO_Energy_ev	3.547
PM7_COSMO_Area_square_ang	423.03
PM7_COSMO_Volue_cubic_ang	496.61
PM7_Electron_Affinity_ev	-3.547
PM7_Ionization_Energy_ev	0.75
PM7_Energy_Gap_ev	4.297
PM7_Global_Hardness_ev	2.1485
PM7_Global_Softness_ev	0.46544100535257155
PM7_Chemical_Potential_ev	1.3985
PM7_Electronigativity_ev	-1.3985
PM7_Back_Donation_Energy_ev	-0.537125
PM7_Electrophilicity_ev	0.45515528275541073
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[2-amino-5-[[[(1~{S},4~{S},5~{R})-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-4-oxo-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1c(c2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)nc([nH]c2=O)N)CNC4C=CC(C4O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(c2c1nc(N)[nH]c2=O)CN[C@H]1C=C[C@@H]([C@@H]1O)O)COP(=O)(O)O
InChI	1/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/p-2/fC17H22N5O10P/h21H,18H2/q-2
InChI_3D	1S/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/t7-,8-,9+,11+,12+,13+,16+/m0/s1
AuxInfo	1/1/N:5,6,16,1,17,3,9,10,14,2,11,12,13,4,7,15,8,21,22,18,20,19,28,29,30,31,25,23,24,26,32,27,33/E:(28,29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCNNNNNO-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;d5;s2;;s5;s6;s9s10;;s12;s12;s13;s3;s14;s4d8;s1s4s15;s7s8;s8;s9s16;;;d7;;s14s15;s10;s11;s12;s13;s17;s23s24d26s32;s1;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s20;s21;s21;s22;s28;s29;s30;s31;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;3.3315,2.2671,0;3.6419,3.2192,0;-1.8258,.1969,0;-2.6938,-1.3168,0;2.3299,2.2659,0;2.832,3.8057,0;2.0201,3.2214,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;.309,.951,0;-1.3138,-5.4499,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-2.2396,-8.3034,0;-2.8822,-7.0436,0;-1.8258,1.1969,0;-.9798,-7.6609,0;-.6735,-2.79,0;3.5014,4.5486,0;1.15,4.7397,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-1.6224,-6.4011,0;-1.931,-7.3523,0;1.092,-.8146,0;3.6254,1.8626,0;4.1174,3.3738,0;2.3824,1.7686,0;2.4983,4.1781,0;1.563,3.0189,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-1.263,-3.6826,0;.7659,-2.3774,0;-.1665,1.1056,0;.7846,.7965,0;-.8382,-5.6042,0;-1.7893,-5.2956,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.2835,2.2737,0;3.9904,4.4444,0;.65,4.7413,0;1.5029,-5.7192,0;2.6816,-2.6244,0;
Duplicates	ChEBI194371_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194371_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194371_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194371_p0.sdf