CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189085_p0 (2531118)

Formula C₂₄H₃₁N₇O₅

MW 497.55

InChIKey JZYCFSXWTOHUTK-YRDQBGHXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.81

logP 1.435

PSA 185.87

MR 132.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.14945

PM7_Total_Energy_ev -6144.832

PM7_Electronic_Energy_ev -59663.92497

PM7_Dipole_Debye 2.25092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 463.75

PM7_COSMO_Volue_cubic_ang 596.99

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.792982851143257

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(o-tolyl)allyl]amino]butanoic acid

SMILES c1ccc(c(c1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)C

Canonical_SMILES OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccccc1C)N

InChI 1/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(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)/f/h34H,26H2

InChI_3D 1S/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(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)/b7-4+/t16-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:19,2,1,13,4,3,12,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(34,35)/F:19,2,1,13,4,3,12,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,34,32,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;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;s34;s35;s36;/rC:-4.454,-8.3588,0;-5.1278,-7.6198,0;-3.4759,-8.1504,0;-4.8203,-6.6628,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.1685,-7.1934,0;-3.8391,-6.4447,0;.868,-.5079,0;.868,-1.515,0;;-2.1904,-6.985,0;-1.521,-7.7279,0;3.1129,-10.2827,0;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;-3.5333,-5.4926,0;-.5429,-7.5196,0;.7438,-6.3601,0;1.774,-8.797,0;1.1046,-8.0541,0;2.4435,-9.5399,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7006,-10.2093,0;.4352,-7.3113,0;2.8043,-11.2339,0;1.384,-3.7002,0;4.091,-10.0744,0;3.6126,-6.1321,0;4.2825,-3.331,0;-4.6069,-8.8348,0;-5.6163,-7.7261,0;-3.1406,-8.5213,0;-5.1573,-6.2933,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.0361,-6.5095,0;-1.6753,-8.2035,0;1.9464,-5.5365,0;3.2007,-4.7303,0;.7945,-4.5928,0;2.8234,-3.2876,0;-4.0094,-5.3397,0;-3.0573,-5.6455,0;-3.3804,-5.0166,0;-.6471,-7.0306,0;-.4387,-8.0086,0;1.2194,-6.5144,0;.2682,-6.2058,0;2.1455,-8.4623,0;1.4026,-9.1317,0;.7332,-8.3889,0;1.476,-7.7194,0;2.8149,-9.2052,0;-.433,1.25,0;.433,1.25,0;1.8048,-10.6984,0;1.225,-10.055,0;4.4257,-10.4459,0;3.5604,-6.6294,0;4.7391,-3.5346,0;

Duplicates CHEMBL5189085_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p0.sdf

Formula	C₂₄H₃₁N₇O₅
MW	497.55
InChIKey	JZYCFSXWTOHUTK-YRDQBGHXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.81
logP	1.435
PSA	185.87
MR	132.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.14945
PM7_Total_Energy_ev	-6144.832
PM7_Electronic_Energy_ev	-59663.92497
PM7_Dipole_Debye	2.25092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	463.75
PM7_COSMO_Volue_cubic_ang	596.99
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.792982851143257
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(o-tolyl)allyl]amino]butanoic acid
SMILES	c1ccc(c(c1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)C
Canonical_SMILES	OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccccc1C)N
InChI	1/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(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)/f/h34H,26H2
InChI_3D	1S/C24H31N7O5/c1-14-5-2-3-6-15(14)7-4-9-30(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)/b7-4+/t16-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:19,2,1,13,4,3,12,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(34,35)/F:19,2,1,13,4,3,12,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,34,32,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;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;s34;s35;s36;/rC:-4.454,-8.3588,0;-5.1278,-7.6198,0;-3.4759,-8.1504,0;-4.8203,-6.6628,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.1685,-7.1934,0;-3.8391,-6.4447,0;.868,-.5079,0;.868,-1.515,0;;-2.1904,-6.985,0;-1.521,-7.7279,0;3.1129,-10.2827,0;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;-3.5333,-5.4926,0;-.5429,-7.5196,0;.7438,-6.3601,0;1.774,-8.797,0;1.1046,-8.0541,0;2.4435,-9.5399,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7006,-10.2093,0;.4352,-7.3113,0;2.8043,-11.2339,0;1.384,-3.7002,0;4.091,-10.0744,0;3.6126,-6.1321,0;4.2825,-3.331,0;-4.6069,-8.8348,0;-5.6163,-7.7261,0;-3.1406,-8.5213,0;-5.1573,-6.2933,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.0361,-6.5095,0;-1.6753,-8.2035,0;1.9464,-5.5365,0;3.2007,-4.7303,0;.7945,-4.5928,0;2.8234,-3.2876,0;-4.0094,-5.3397,0;-3.0573,-5.6455,0;-3.3804,-5.0166,0;-.6471,-7.0306,0;-.4387,-8.0086,0;1.2194,-6.5144,0;.2682,-6.2058,0;2.1455,-8.4623,0;1.4026,-9.1317,0;.7332,-8.3889,0;1.476,-7.7194,0;2.8149,-9.2052,0;-.433,1.25,0;.433,1.25,0;1.8048,-10.6984,0;1.225,-10.055,0;4.4257,-10.4459,0;3.5604,-6.6294,0;4.7391,-3.5346,0;
Duplicates	CHEMBL5189085_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189085_p0.sdf