CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27830_p0 (7858)

Formula C₁₉H₂₄N₇O₈P

MW 509.41

InChIKey KFKVKJLSMMCPPC-NZSYGNGENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.99

logP 0.2089

PSA 251

MR 119.062

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.63194

PM7_Total_Energy_ev -6501.57236

PM7_Electronic_Energy_ev -58130.28359

PM7_Dipole_Debye 4.6227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 442.16

PM7_COSMO_Volue_cubic_ang 554.71

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.796496595274124

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R})-3-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1cc(ccc1CC(C(=O)NC2C(C(OC2COP(=O)(O)O)n3cnc4c3ncnc4N)O)N)O

Canonical_SMILES O=C([C@H](Cc1ccc(cc1)O)N)N[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/f/h25,30-31H,21H2

InChI_3D 1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/t11-,12+,13+,15+,19+/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,18,5,6,7,9,19,15,13,8,14,11,10,12,16,25,24,21,20,22,26,23,30,31,27,28,32,33,34,29,35/E:(1,2)(3,4)(30,31,32)/F:1,2,3,4,17,18,5,6,7,9,19,15,13,8,14,11,10,12,16,25,24,21,20,22,26,23,30,31,27,32,33,28,34,29,35/E:(1,2)(3,4)(30,31)/rA:59cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;s7;s15;s12s17;d5s10;s5d11;d6s8;s6s10s16;s11;s19;s12s13;d12;;s15s16;s9;s14;;;s18;d28s32s33s34;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s18;s18;s19;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:3.0913,-9.9845,0;1.4414,-9.448,0;2.7805,-10.9404,0;1.1305,-10.4039,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4202,-9.2431,0;.868,-.5079,0;1.7985,-11.155,0;.868,-1.515,0;;3.3479,-6.3902,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;2.7294,-8.2921,0;4.8931,-1.8184,0;3.0387,-7.3411,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.9897,-7.6504,0;2.679,-5.6469,0;4.3261,-6.1825,0;6.9061,.406,0;3.0528,-2.3694,0;1.4892,-12.1059,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;3.5803,-9.8799,0;1.1074,-9.0758,0;3.116,-11.3111,0;.6411,-10.5063,0;-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;2.2539,-8.1375,0;3.2049,-8.4467,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.5632,-7.1865,0;-.433,1.25,0;.433,1.25,0;4.3613,-7.3159,0;4.0935,-8.1395,0;2.1899,-5.7507,0;1.8237,-12.4776,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates ChEBI27830_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p0.sdf

Formula	C₁₉H₂₄N₇O₈P
MW	509.41
InChIKey	KFKVKJLSMMCPPC-NZSYGNGENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.99
logP	0.2089
PSA	251
MR	119.062
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.63194
PM7_Total_Energy_ev	-6501.57236
PM7_Electronic_Energy_ev	-58130.28359
PM7_Dipole_Debye	4.6227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	442.16
PM7_COSMO_Volue_cubic_ang	554.71
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.796496595274124
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-3-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cc(ccc1CC(C(=O)NC2C(C(OC2COP(=O)(O)O)n3cnc4c3ncnc4N)O)N)O
Canonical_SMILES	O=C([C@H](Cc1ccc(cc1)O)N)N[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/f/h25,30-31H,21H2
InChI_3D	1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/t11-,12+,13+,15+,19+/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,18,5,6,7,9,19,15,13,8,14,11,10,12,16,25,24,21,20,22,26,23,30,31,27,28,32,33,34,29,35/E:(1,2)(3,4)(30,31,32)/F:1,2,3,4,17,18,5,6,7,9,19,15,13,8,14,11,10,12,16,25,24,21,20,22,26,23,30,31,27,32,33,28,34,29,35/E:(1,2)(3,4)(30,31)/rA:59cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;s7;s15;s12s17;d5s10;s5d11;d6s8;s6s10s16;s11;s19;s12s13;d12;;s15s16;s9;s14;;;s18;d28s32s33s34;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s18;s18;s19;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:3.0913,-9.9845,0;1.4414,-9.448,0;2.7805,-10.9404,0;1.1305,-10.4039,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4202,-9.2431,0;.868,-.5079,0;1.7985,-11.155,0;.868,-1.515,0;;3.3479,-6.3902,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;2.7294,-8.2921,0;4.8931,-1.8184,0;3.0387,-7.3411,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.9897,-7.6504,0;2.679,-5.6469,0;4.3261,-6.1825,0;6.9061,.406,0;3.0528,-2.3694,0;1.4892,-12.1059,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;3.5803,-9.8799,0;1.1074,-9.0758,0;3.116,-11.3111,0;.6411,-10.5063,0;-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;2.2539,-8.1375,0;3.2049,-8.4467,0;5.2638,-2.1539,0;4.5223,-1.4829,0;2.5632,-7.1865,0;-.433,1.25,0;.433,1.25,0;4.3613,-7.3159,0;4.0935,-8.1395,0;2.1899,-5.7507,0;1.8237,-12.4776,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	ChEBI27830_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27830_p0.sdf