CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188993_p0 (2531013)

Formula C₂₇H₃₁N₇O₅

MW 533.59

InChIKey DLEFFEDEXVBTBM-RHPGGOJZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

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 2

XLogP3 0

XLogP -1.98

logP 2.2804

PSA 185.87

MR 142.845

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.98306

PM7_Total_Energy_ev -6513.28204

PM7_Electronic_Energy_ev -69123.03712

PM7_Dipole_Debye 5.82918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 446.2

PM7_COSMO_Volue_cubic_ang 637.72

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.6842156399486643

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-[(4-phenylphenyl)methyl]amino]butanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CCN(Cc1ccc(cc1)c1ccccc1)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N

InChI 1/C27H31N7O5/c28-19(27(37)38)10-11-33(12-16-6-8-18(9-7-16)17-4-2-1-3-5-17)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/f/h37H,29H2

InChI_3D 1S/C27H31N7O5/c28-19(27(37)38)10-11-33(12-16-6-8-18(9-7-16)17-4-2-1-3-5-17)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/t19-,20+,22+,23+,26+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,25,26,23,24,10,11,14,12,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,35,37,36/E:(2,3)(4,5)(6,7)(8,9)(37,38)/F:1,2,3,4,5,8,9,6,7,25,26,23,24,10,11,14,12,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,37,35,36/E:(2,3)(4,5)(6,7)(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;;d15;s15;;;s19;s19;s20;s14;s21;;s25;s18s25;d10s16;s10d17;d11s15;s11s16s22;s17;s27;s23s24s26;d18;s21s22;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s37;s38;s39;/rC:-6.6633,-8.0605,0;-6.3575,-7.1084,0;-5.996,-8.8054,0;-5.3743,-6.899,0;-5.0129,-8.596,0;-3.4131,-6.4813,0;-3.0517,-8.1782,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.6971,-7.6417,0;-3.719,-7.4334,0;-1.7527,-7.0146,0;.868,-.5079,0;.868,-1.515,0;;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-7.1524,-8.1647,0;-6.6927,-6.7375,0;-6.151,-9.2807,0;-5.2214,-6.423,0;-4.6793,-8.9684,0;-3.7484,-6.1104,0;-3.2067,-8.6536,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5188993_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p0.sdf

Formula	C₂₇H₃₁N₇O₅
MW	533.59
InChIKey	DLEFFEDEXVBTBM-RHPGGOJZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	-1.98
logP	2.2804
PSA	185.87
MR	142.845
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.98306
PM7_Total_Energy_ev	-6513.28204
PM7_Electronic_Energy_ev	-69123.03712
PM7_Dipole_Debye	5.82918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	446.2
PM7_COSMO_Volue_cubic_ang	637.72
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.6842156399486643
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-[(4-phenylphenyl)methyl]amino]butanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCN(Cc1ccc(cc1)c1ccccc1)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
InChI	1/C27H31N7O5/c28-19(27(37)38)10-11-33(12-16-6-8-18(9-7-16)17-4-2-1-3-5-17)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/f/h37H,29H2
InChI_3D	1S/C27H31N7O5/c28-19(27(37)38)10-11-33(12-16-6-8-18(9-7-16)17-4-2-1-3-5-17)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/t19-,20+,22+,23+,26+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,25,26,23,24,10,11,14,12,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,35,37,36/E:(2,3)(4,5)(6,7)(8,9)(37,38)/F:1,2,3,4,5,8,9,6,7,25,26,23,24,10,11,14,12,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,37,35,36/E:(2,3)(4,5)(6,7)(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;;d15;s15;;;s19;s19;s20;s14;s21;;s25;s18s25;d10s16;s10d17;d11s15;s11s16s22;s17;s27;s23s24s26;d18;s21s22;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s37;s38;s39;/rC:-6.6633,-8.0605,0;-6.3575,-7.1084,0;-5.996,-8.8054,0;-5.3743,-6.899,0;-5.0129,-8.596,0;-3.4131,-6.4813,0;-3.0517,-8.1782,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.6971,-7.6417,0;-3.719,-7.4334,0;-1.7527,-7.0146,0;.868,-.5079,0;.868,-1.515,0;;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-7.1524,-8.1647,0;-6.6927,-6.7375,0;-6.151,-9.2807,0;-5.2214,-6.423,0;-4.6793,-8.9684,0;-3.7484,-6.1104,0;-3.2067,-8.6536,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5188993_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p0.sdf