CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187463_p7 (2529385)

Formula C₂₅H₃₁N₈O₄

MW 507.57

InChIKey ZZXKRUHHCAWFCZ-DCUQNSDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.17

logP 0.43478

PSA 190.63

MR 136.549

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.54603

PM7_Total_Energy_ev -6152.14731

PM7_Electronic_Energy_ev -63678.91262

PM7_Dipole_Debye 19.95981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.2

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 451.23

PM7_COSMO_Volue_cubic_ang 618.2

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 11.2

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -7.5305

PM7_Electronigativity_ev 7.5305

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 7.726996900122632

OPENEYE_Name (~{S})-(5-amino-5-oxo-pentyl)-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-[(~{E})-3-(4-cyanophenyl)allyl]ammonium

SMILES C(#N)c1ccc(cc1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCC(=O)N

Canonical_SMILES N#Cc1ccc(cc1)/C=C/C[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCC(=O)N

InChI 1/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/p+1/fC25H31N8O4/h32H,27-28H2/q+1

InChI_3D 1S/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/p+1/b4-3+/t18-,21-,22-,25-/m1/s1

AuxInfo 1/1/N:23,24,14,13,21,4,5,2,3,25,20,1,22,6,7,9,8,18,15,10,16,17,12,11,19,26,32,31,28,27,29,33,30,34,36,37,35/E:(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s15;s18;s21;s23;s24;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s20s22s25;d15;s18s19;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s32;s32;s36;s37;s33;/rC:-6.2564,-5.4125,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-4.1436,-7.01,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.3053,-5.7211,0;-3.393,-6.3415,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.3397,-11.3539,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;-1.0311,-10.4027,0;.512,-5.6468,0;-.7224,-9.4515,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.6702,-12.0968,0;.2034,-6.598,0;-2.3177,-11.5622,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-4.0409,-7.4994,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;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;-1.5067,-10.2484,0;-.5555,-10.557,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.198,-9.2972,0;-.2468,-9.6058,0;-.8894,-8.346,0;.0618,-8.6547,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.433,1.25,0;.433,1.25,0;-.1812,-11.9926,0;-.8246,-12.5724,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.679,-6.7523,0;

Duplicates CHEMBL5187463_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p7.sdf

Formula	C₂₅H₃₁N₈O₄
MW	507.57
InChIKey	ZZXKRUHHCAWFCZ-DCUQNSDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.17
logP	0.43478
PSA	190.63
MR	136.549
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.54603
PM7_Total_Energy_ev	-6152.14731
PM7_Electronic_Energy_ev	-63678.91262
PM7_Dipole_Debye	19.95981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.2
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	451.23
PM7_COSMO_Volue_cubic_ang	618.2
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	11.2
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-7.5305
PM7_Electronigativity_ev	7.5305
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	7.726996900122632
OPENEYE_Name	(~{S})-(5-amino-5-oxo-pentyl)-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-[(~{E})-3-(4-cyanophenyl)allyl]ammonium
SMILES	C(#N)c1ccc(cc1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCC(=O)N
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/C[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCC(=O)N
InChI	1/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/p+1/fC25H31N8O4/h32H,27-28H2/q+1
InChI_3D	1S/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/p+1/b4-3+/t18-,21-,22-,25-/m1/s1
AuxInfo	1/1/N:23,24,14,13,21,4,5,2,3,25,20,1,22,6,7,9,8,18,15,10,16,17,12,11,19,26,32,31,28,27,29,33,30,34,36,37,35/E:(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s15;s18;s21;s23;s24;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s20s22s25;d15;s18s19;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s32;s32;s36;s37;s33;/rC:-6.2564,-5.4125,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-4.1436,-7.01,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.3053,-5.7211,0;-3.393,-6.3415,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.3397,-11.3539,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;-1.0311,-10.4027,0;.512,-5.6468,0;-.7224,-9.4515,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.6702,-12.0968,0;.2034,-6.598,0;-2.3177,-11.5622,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-4.0409,-7.4994,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;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;-1.5067,-10.2484,0;-.5555,-10.557,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.198,-9.2972,0;-.2468,-9.6058,0;-.8894,-8.346,0;.0618,-8.6547,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.433,1.25,0;.433,1.25,0;-.1812,-11.9926,0;-.8246,-12.5724,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.679,-6.7523,0;
Duplicates	CHEMBL5187463_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p7.sdf