CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191670_p7 (2534006)

Formula C₂₄H₃₁N₉O₄

MW 509.57

InChIKey TXPZIEJEOMCNMA-LDHHOOGPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.16

logP -1.73492

PSA 218.27

MR 135.707

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.41736

PM7_Total_Energy_ev -6206.04904

PM7_Electronic_Energy_ev -63389.65111

PM7_Dipole_Debye 24.279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.143

PM7_LUMO_Energy_ev -6.792

PM7_COSMO_Area_square_ang 464.23

PM7_COSMO_Volue_cubic_ang 602.89

PM7_Electron_Affinity_ev 6.792

PM7_Ionization_Energy_ev 14.143

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -10.4675

PM7_Electronigativity_ev 10.4675

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 14.905258638280506

OPENEYE_Name (~{S})-[(3~{S})-4-amino-3-azaniumyl-4-oxo-butyl]-[[(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)CCC(C(=O)N)[NH3+]

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

InChI 1/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/p+2/fC24H31N9O4/h26,32H,27-28H2/q+2

InChI_3D 1S/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/p+2/b2-1+/t16-,17+,19+,20+,24+/m0/s1

AuxInfo 1/1/N:14,13,4,5,2,3,22,20,23,1,21,6,7,9,8,24,18,10,16,17,12,15,11,19,25,32,30,31,27,26,28,33,29,36,37,34,35/E:(3,4)(5,6)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s18;;s22;s15s22;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s24;s20s21s23;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;s30;s30;s31;s31;s32;s32;s36;s37;s32;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;-1.6736,-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;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.4165,-9.8123,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;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;.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;-2.3123,-10.3014,0;-2.8921,-9.658,0;-.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 CHEMBL5191670_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p7.sdf

Formula	C₂₄H₃₁N₉O₄
MW	509.57
InChIKey	TXPZIEJEOMCNMA-LDHHOOGPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.16
logP	-1.73492
PSA	218.27
MR	135.707
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.41736
PM7_Total_Energy_ev	-6206.04904
PM7_Electronic_Energy_ev	-63389.65111
PM7_Dipole_Debye	24.279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.143
PM7_LUMO_Energy_ev	-6.792
PM7_COSMO_Area_square_ang	464.23
PM7_COSMO_Volue_cubic_ang	602.89
PM7_Electron_Affinity_ev	6.792
PM7_Ionization_Energy_ev	14.143
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-10.4675
PM7_Electronigativity_ev	10.4675
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	14.905258638280506
OPENEYE_Name	(~{S})-[(3~{S})-4-amino-3-azaniumyl-4-oxo-butyl]-[[(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)CCC(C(=O)N)[NH3+]
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/C[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)N)[NH3+]
InChI	1/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/p+2/fC24H31N9O4/h26,32H,27-28H2/q+2
InChI_3D	1S/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/p+2/b2-1+/t16-,17+,19+,20+,24+/m0/s1
AuxInfo	1/1/N:14,13,4,5,2,3,22,20,23,1,21,6,7,9,8,24,18,10,16,17,12,15,11,19,25,32,30,31,27,26,28,33,29,36,37,34,35/E:(3,4)(5,6)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s18;;s22;s15s22;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s24;s20s21s23;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;s30;s30;s31;s31;s32;s32;s36;s37;s32;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;-1.6736,-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;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.4165,-9.8123,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;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;.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;-2.3123,-10.3014,0;-2.8921,-9.658,0;-.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	CHEMBL5191670_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p7.sdf