CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188993_p7 (2531014)

Formula C₂₇H₃₂N₇O₅

MW 534.59

InChIKey DLEFFEDEXVBTBM-WBKCRQNQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 2

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 2

XLogP3 0

XLogP -1.27

logP -0.5538

PSA 188.69

MR 145.361

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.02997

PM7_Total_Energy_ev -6519.59766

PM7_Electronic_Energy_ev -69331.14307

PM7_Dipole_Debye 25.64884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.618

PM7_LUMO_Energy_ev -3.262

PM7_COSMO_Area_square_ang 457.91

PM7_COSMO_Volue_cubic_ang 630.36

PM7_Electron_Affinity_ev 3.262

PM7_Ionization_Energy_ev 10.618

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -6.94

PM7_Electronigativity_ev 6.94

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 6.54752582925503

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

SMILES c1ccc(cc1)c2ccc(cc2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](Cc1ccc(cc1)c1ccccc1)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]

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)/p+1/fC27H32N7O5/h28,33H,29H2/q+1

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)/p+2/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:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s33;s34;/rC:-6.4747,-4.4312,0;-5.7337,-3.7596,0;-6.2692,-5.4099,0;-4.7776,-4.0698,0;-5.313,-5.7201,0;-2.8703,-4.6887,0;-3.4057,-6.339,0;-1.9141,-4.9989,0;-2.4496,-6.6492,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.5624,-5.0517,0;-3.6112,-5.3603,0;-1.6989,-5.9807,0;.868,-.5079,0;.868,-1.515,0;;-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;-.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;-6.9502,-4.2769,0;-5.8386,-3.2707,0;-6.6411,-5.7441,0;-4.4071,-3.734,0;-5.2103,-6.2095,0;-2.9751,-4.1998,0;-3.7776,-6.6732,0;-1.5437,-4.6631,0;-2.3469,-7.1385,0;-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;-.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 CHEMBL5188993_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p7.sdf

Formula	C₂₇H₃₂N₇O₅
MW	534.59
InChIKey	DLEFFEDEXVBTBM-WBKCRQNQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	-1.27
logP	-0.5538
PSA	188.69
MR	145.361
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.02997
PM7_Total_Energy_ev	-6519.59766
PM7_Electronic_Energy_ev	-69331.14307
PM7_Dipole_Debye	25.64884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.618
PM7_LUMO_Energy_ev	-3.262
PM7_COSMO_Area_square_ang	457.91
PM7_COSMO_Volue_cubic_ang	630.36
PM7_Electron_Affinity_ev	3.262
PM7_Ionization_Energy_ev	10.618
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-6.94
PM7_Electronigativity_ev	6.94
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	6.54752582925503
OPENEYE_Name	(2~{S})-4-[(~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(4-phenylphenyl)methyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc(cc1)c2ccc(cc2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](Cc1ccc(cc1)c1ccccc1)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
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)/p+1/fC27H32N7O5/h28,33H,29H2/q+1
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)/p+2/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:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s33;s34;/rC:-6.4747,-4.4312,0;-5.7337,-3.7596,0;-6.2692,-5.4099,0;-4.7776,-4.0698,0;-5.313,-5.7201,0;-2.8703,-4.6887,0;-3.4057,-6.339,0;-1.9141,-4.9989,0;-2.4496,-6.6492,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.5624,-5.0517,0;-3.6112,-5.3603,0;-1.6989,-5.9807,0;.868,-.5079,0;.868,-1.515,0;;-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;-.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;-6.9502,-4.2769,0;-5.8386,-3.2707,0;-6.6411,-5.7441,0;-4.4071,-3.734,0;-5.2103,-6.2095,0;-2.9751,-4.1998,0;-3.7776,-6.6732,0;-1.5437,-4.6631,0;-2.3469,-7.1385,0;-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;-.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	CHEMBL5188993_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188993_p7.sdf