CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189240_p0 (2531301)

Formula C₂₇H₃₁N₇O₅

MW 533.59

InChIKey VQVYYKDXHLLBPZ-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 -92.45853

PM7_Total_Energy_ev -6513.25763

PM7_Electronic_Energy_ev -68769.44953

PM7_Dipole_Debye 5.37661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 460.18

PM7_COSMO_Volue_cubic_ang 636.85

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.7644662921348315

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

SMILES c1ccc(cc1)c2ccccc2CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CCN(Cc1ccccc1c1ccccc1)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(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)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(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)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:1,2,3,5,4,6,7,9,8,25,26,23,24,10,11,12,14,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,35,37,36/E:(2,3)(6,7)(37,38)/F:1,2,3,5,4,6,7,9,8,25,26,23,24,10,11,12,14,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,37,35,36/E:(2,3)(6,7)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8s12;d9s13;;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:5.5325,-.3964,0;6.4463,.0098,0;5.4216,-1.3903,0;10.2926,-2.7995,0;10.1904,-3.7943,0;7.2575,-.5839,0;6.2328,-1.984,0;9.4856,-2.2089,0;9.2719,-4.2026,0;-.868,-1.5137,0;2.4178,-1.0115,0;7.1549,-1.5838,0;8.5671,-2.6173,0;8.4556,-3.6162,0;.868,-.5079,0;.868,-1.515,0;;6.6221,-7.8219,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.8565,-4.3272,0;5.1341,-4.1453,0;5.7327,-6.7224,0;5.8377,-5.7279,0;5.6277,-7.7169,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.5226,-8.7113,0;5.9428,-4.7335,0;7.2103,-7.0132,0;3.0528,-2.3694,0;7.0284,-8.7357,0;2.679,-5.6469,0;.4908,-3.7742,0;5.129,-.1012,0;6.4996,.5069,0;4.9639,-1.5914,0;10.7495,-2.5963,0;10.5952,-4.0878,0;7.7144,-.3807,0;6.1774,-2.4809,0;9.5388,-1.7117,0;9.2209,-4.7,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.6534,-3.8703,0;7.0597,-4.7841,0;4.84,-4.5496,0;5.4282,-3.7409,0;5.2355,-6.6699,0;6.2299,-6.7749,0;6.335,-5.7804,0;5.3405,-5.6754,0;5.1304,-7.6643,0;-.433,1.25,0;.433,1.25,0;5.0657,-8.9145,0;5.927,-9.0054,0;7.5256,-8.7882,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates CHEMBL5189240_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p0.sdf

Formula	C₂₇H₃₁N₇O₅
MW	533.59
InChIKey	VQVYYKDXHLLBPZ-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	-92.45853
PM7_Total_Energy_ev	-6513.25763
PM7_Electronic_Energy_ev	-68769.44953
PM7_Dipole_Debye	5.37661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	460.18
PM7_COSMO_Volue_cubic_ang	636.85
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.7644662921348315
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-[(2-phenylphenyl)methyl]amino]butanoic acid
SMILES	c1ccc(cc1)c2ccccc2CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCN(Cc1ccccc1c1ccccc1)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(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)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(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)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:1,2,3,5,4,6,7,9,8,25,26,23,24,10,11,12,14,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,35,37,36/E:(2,3)(6,7)(37,38)/F:1,2,3,5,4,6,7,9,8,25,26,23,24,10,11,12,14,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,37,35,36/E:(2,3)(6,7)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8s12;d9s13;;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:5.5325,-.3964,0;6.4463,.0098,0;5.4216,-1.3903,0;10.2926,-2.7995,0;10.1904,-3.7943,0;7.2575,-.5839,0;6.2328,-1.984,0;9.4856,-2.2089,0;9.2719,-4.2026,0;-.868,-1.5137,0;2.4178,-1.0115,0;7.1549,-1.5838,0;8.5671,-2.6173,0;8.4556,-3.6162,0;.868,-.5079,0;.868,-1.515,0;;6.6221,-7.8219,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.8565,-4.3272,0;5.1341,-4.1453,0;5.7327,-6.7224,0;5.8377,-5.7279,0;5.6277,-7.7169,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.5226,-8.7113,0;5.9428,-4.7335,0;7.2103,-7.0132,0;3.0528,-2.3694,0;7.0284,-8.7357,0;2.679,-5.6469,0;.4908,-3.7742,0;5.129,-.1012,0;6.4996,.5069,0;4.9639,-1.5914,0;10.7495,-2.5963,0;10.5952,-4.0878,0;7.7144,-.3807,0;6.1774,-2.4809,0;9.5388,-1.7117,0;9.2209,-4.7,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.6534,-3.8703,0;7.0597,-4.7841,0;4.84,-4.5496,0;5.4282,-3.7409,0;5.2355,-6.6699,0;6.2299,-6.7749,0;6.335,-5.7804,0;5.3405,-5.6754,0;5.1304,-7.6643,0;-.433,1.25,0;.433,1.25,0;5.0657,-8.9145,0;5.927,-9.0054,0;7.5256,-8.7882,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	CHEMBL5189240_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p0.sdf