CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185116_p7 (2526880)

Formula C₂₄H₃₂N₇O₆

MW 514.56

InChIKey VHXQVBQMTOWEID-ZWZHZTNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.53

logP -1.699

PSA 197.92

MR 136.349

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.85161

PM7_Total_Energy_ev -6446.40598

PM7_Electronic_Energy_ev -65415.14701

PM7_Dipole_Debye 21.63603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev -3.196

PM7_COSMO_Area_square_ang 453.49

PM7_COSMO_Volue_cubic_ang 604.69

PM7_Electron_Affinity_ev 3.196

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -7.129

PM7_Electronigativity_ev 7.129

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 6.461052758708365

OPENEYE_Name (2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(2-methoxyphenyl)allyl]ammonio]-2-azaniumyl-butanoate

SMILES c1ccc(c(c1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+])OC

Canonical_SMILES COc1ccccc1/C=C/C[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+1/fC24H32N7O6/h25,30H,26H2/q+1

InChI_3D 1S/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+2/b6-4+/t15-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:19,1,2,13,3,12,4,22,20,23,21,5,6,7,24,9,17,8,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,37,33/E:(34,35)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;;s13;s17;;s22;s14s22;d5s10;s5d11;d6s8;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s9s19;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s35;s36;s30;s31;/rC:-5.089,-6.7081,0;-5.303,-5.7312,0;-4.1377,-7.0167,0;-4.5583,-5.0561,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;.868,-.5079,0;-3.5995,-5.3578,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.6736,-9.1429,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.0698,-3.7088,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.8586,-4.6862,0;-5.4594,-7.0439,0;-5.7793,-5.579,0;-4.0328,-7.5055,0;-4.6653,-4.5677,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.5585,-3.8144,0;-2.5811,-3.6032,0;-3.1754,-3.2201,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5185116_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p7.sdf

Formula	C₂₄H₃₂N₇O₆
MW	514.56
InChIKey	VHXQVBQMTOWEID-ZWZHZTNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.53
logP	-1.699
PSA	197.92
MR	136.349
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.85161
PM7_Total_Energy_ev	-6446.40598
PM7_Electronic_Energy_ev	-65415.14701
PM7_Dipole_Debye	21.63603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	-3.196
PM7_COSMO_Area_square_ang	453.49
PM7_COSMO_Volue_cubic_ang	604.69
PM7_Electron_Affinity_ev	3.196
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-7.129
PM7_Electronigativity_ev	7.129
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	6.461052758708365
OPENEYE_Name	(2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(2-methoxyphenyl)allyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc(c(c1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+])OC
Canonical_SMILES	COc1ccccc1/C=C/C[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+1/fC24H32N7O6/h25,30H,26H2/q+1
InChI_3D	1S/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+2/b6-4+/t15-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:19,1,2,13,3,12,4,22,20,23,21,5,6,7,24,9,17,8,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,37,33/E:(34,35)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;;s13;s17;;s22;s14s22;d5s10;s5d11;d6s8;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s9s19;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s35;s36;s30;s31;/rC:-5.089,-6.7081,0;-5.303,-5.7312,0;-4.1377,-7.0167,0;-4.5583,-5.0561,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.393,-6.3415,0;.868,-.5079,0;-3.5995,-5.3578,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.6736,-9.1429,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.0698,-3.7088,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.8586,-4.6862,0;-5.4594,-7.0439,0;-5.7793,-5.579,0;-4.0328,-7.5055,0;-4.6653,-4.5677,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.5585,-3.8144,0;-2.5811,-3.6032,0;-3.1754,-3.2201,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5185116_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p7.sdf