CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198789_p7 (2541722)

Formula C₂₄H₃₂N₇O₅

MW 498.56

InChIKey XXBXSHXYNZSPSI-OJTWQRIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.09

logP -1.3992

PSA 188.69

MR 134.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.30854

PM7_Total_Energy_ev -6151.61783

PM7_Electronic_Energy_ev -60155.73113

PM7_Dipole_Debye 21.79687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.961

PM7_LUMO_Energy_ev -3.302

PM7_COSMO_Area_square_ang 479.45

PM7_COSMO_Volue_cubic_ang 586.25

PM7_Electron_Affinity_ev 3.302

PM7_Ionization_Energy_ev 10.961

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -7.1315

PM7_Electronigativity_ev 7.1315

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 6.640330624102363

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-(p-tolyl)allyl]ammonio]-2-azaniumyl-butanoate

SMILES c1cc(ccc1C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+])C

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccc(cc1)C)[NH3+]

InChI 1/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+1/fC24H32N7O5/h25,30H,26H2/q+1

InChI_3D 1S/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+2/b3-2+/t16-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:19,13,12,3,4,1,2,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(4,5)(6,7)(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;s9;s7;w12;;;s15;s15;s16;s8;s13;s17;;s22;s14s22;d5s10;s5d11;d6s9;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;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:-3.9025,-6.2998,0;-3.367,-4.6495,0;-4.8586,-5.9895,0;-4.3231,-4.3392,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.1615,-5.6282,0;-5.0738,-5.0077,0;.868,-.5079,0;.868,-1.515,0;;-2.2103,-5.9368,0;-1.4675,-5.2673,0;-1.4422,-8.4295,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.025,-4.6991,0;-.5163,-5.576,0;.7435,-4.9334,0;-.1824,-7.787,0;.1263,-6.8358,0;-.491,-8.7381,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.7996,-9.6893,0;.4349,-5.8846,0;-1.6505,-7.4515,0;1.1523,-2.9869,0;-2.185,-9.099,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.7976,-6.7887,0;-2.9951,-4.3153,0;-5.229,-6.3254,0;-4.4259,-3.8499,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1062,-6.4258,0;-1.5716,-4.7783,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.1793,-5.1747,0;-5.8707,-4.2235,0;-6.5006,-4.5448,0;-.362,-5.1004,0;-.6706,-6.0516,0;1.2191,-5.0877,0;.2679,-4.7791,0;.2932,-7.9413,0;-.6579,-7.6326,0;-.3493,-6.6815,0;.6019,-6.9901,0;-.0154,-8.8925,0;-.433,1.25,0;.433,1.25,0;-.324,-9.8436,0;-1.2752,-9.535,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.9539,-10.1649,0;.9105,-6.0389,0;

Duplicates CHEMBL5198789_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p7.sdf

Formula	C₂₄H₃₂N₇O₅
MW	498.56
InChIKey	XXBXSHXYNZSPSI-OJTWQRIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.09
logP	-1.3992
PSA	188.69
MR	134.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.30854
PM7_Total_Energy_ev	-6151.61783
PM7_Electronic_Energy_ev	-60155.73113
PM7_Dipole_Debye	21.79687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.961
PM7_LUMO_Energy_ev	-3.302
PM7_COSMO_Area_square_ang	479.45
PM7_COSMO_Volue_cubic_ang	586.25
PM7_Electron_Affinity_ev	3.302
PM7_Ionization_Energy_ev	10.961
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-7.1315
PM7_Electronigativity_ev	7.1315
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	6.640330624102363
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-(p-tolyl)allyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1cc(ccc1C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+])C
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccc(cc1)C)[NH3+]
InChI	1/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+1/fC24H32N7O5/h25,30H,26H2/q+1
InChI_3D	1S/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/p+2/b3-2+/t16-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:19,13,12,3,4,1,2,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(4,5)(6,7)(34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;s9;s7;w12;;;s15;s15;s16;s8;s13;s17;;s22;s14s22;d5s10;s5d11;d6s9;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;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:-3.9025,-6.2998,0;-3.367,-4.6495,0;-4.8586,-5.9895,0;-4.3231,-4.3392,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.1615,-5.6282,0;-5.0738,-5.0077,0;.868,-.5079,0;.868,-1.515,0;;-2.2103,-5.9368,0;-1.4675,-5.2673,0;-1.4422,-8.4295,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.025,-4.6991,0;-.5163,-5.576,0;.7435,-4.9334,0;-.1824,-7.787,0;.1263,-6.8358,0;-.491,-8.7381,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.7996,-9.6893,0;.4349,-5.8846,0;-1.6505,-7.4515,0;1.1523,-2.9869,0;-2.185,-9.099,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.7976,-6.7887,0;-2.9951,-4.3153,0;-5.229,-6.3254,0;-4.4259,-3.8499,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1062,-6.4258,0;-1.5716,-4.7783,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.1793,-5.1747,0;-5.8707,-4.2235,0;-6.5006,-4.5448,0;-.362,-5.1004,0;-.6706,-6.0516,0;1.2191,-5.0877,0;.2679,-4.7791,0;.2932,-7.9413,0;-.6579,-7.6326,0;-.3493,-6.6815,0;.6019,-6.9901,0;-.0154,-8.8925,0;-.433,1.25,0;.433,1.25,0;-.324,-9.8436,0;-1.2752,-9.535,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.9539,-10.1649,0;.9105,-6.0389,0;
Duplicates	CHEMBL5198789_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p7.sdf