CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195152_p0 (2537836)

Formula C₂₄H₂₈N₈O₅

MW 508.54

InChIKey MFRCIXKGOGZDLY-GEFRJESXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.98

logP 1.1616

PSA 198.76

MR 132.71

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.65943

PM7_Total_Energy_ev -6290.18134

PM7_Electronic_Energy_ev -64586.25201

PM7_Dipole_Debye 8.21496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 421.25

PM7_COSMO_Volue_cubic_ang 588.34

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.135767473287241

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-(6-isoquinolylmethyl)amino]butanoic acid

SMILES c1cc(cc2c1cncc2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CCN(Cc1ccc2c(c1)ccnc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N

InChI 1/C24H28N8O5/c25-16(24(35)36)4-6-31(9-13-1-2-15-8-27-5-3-14(15)7-13)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-3,5,7-8,11-12,16-17,19-20,23,33-34H,4,6,9-10,25H2,(H,35,36)(H2,26,28,29)/f/h35H,26H2

InChI_3D 1S/C24H28N8O5/c25-16(24(35)36)4-6-31(9-13-1-2-15-8-27-5-3-14(15)7-13)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-3,5,7-8,11-12,16-17,19-20,23,33-34H,4,6,9-10,25H2,(H,35,36)(H2,26,28,29)/t16-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:2,1,3,22,5,23,4,6,20,21,7,8,11,10,9,24,18,12,16,17,14,13,19,15,31,30,25,27,26,28,32,29,36,37,33,35,34/E:(35,36)/F:2,1,3,22,5,23,4,6,20,21,7,8,11,10,9,24,18,12,16,17,14,13,19,15,31,30,25,27,26,28,32,29,36,37,35,33,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s1s6;s3s4d9;s2d4;;d12;s12;;;s16;s16;s17;s11;s18;;s22;s15s22;s5d6;d7s13;s7d14;d8s12;s8s13s19;s14;s24;s20s21s23;d15;s18s19;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s35;s36;s37;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;.8643,-5.5042,0;-2.104,-7.0003,0;1.7414,1.0089,0;1.7371,0,0;;-.4744,-6.9986,0;-.7866,-6.0411,0;.5083,-7.2124,0;-3.8321,1.3604,0;-2.7209,-3.6475,0;-3.1264,-4.5632,0;-1.7265,-3.7525,0;-2.3823,-5.2337,0;-.8653,-.5013,0;-1.7291,-2.0025,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-4.3309,.4936,0;3.4848,1.0014,0;-.1153,-5.2999,0;1.1761,-6.4604,0;-1.2886,-7.5912,0;-1.7937,-6.0421,0;.8183,-8.1631,0;-5.1976,.9924,0;-1.7306,-1.0025,0;-2.8321,1.3619,0;-1.5132,-4.7299,0;-4.3334,2.2257,0;-4.3859,-3.1087,0;-4.1544,-5.9795,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;2.614,2.0125,0;1.1979,-5.1318,0;-2.5793,-7.1553,0;-2.6171,-3.1584,0;-3.5597,-4.3138,0;-1.2295,-3.6985,0;-2.7538,-5.5683,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-3.7135,-.4385,0;-3.2147,.4283,0;-2.348,-.0704,0;-2.8467,-.9372,0;-4.5802,.0603,0;1.3075,-8.2665,0;.4841,-8.535,0;-5.6303,.7417,0;-5.1983,1.4924,0;-4.084,2.6591,0;-4.4905,-2.6197,0;-4.6517,-5.9274,0;

Duplicates CHEMBL5195152_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195152_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195152_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195152_p0.sdf

Formula	C₂₄H₂₈N₈O₅
MW	508.54
InChIKey	MFRCIXKGOGZDLY-GEFRJESXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.98
logP	1.1616
PSA	198.76
MR	132.71
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.65943
PM7_Total_Energy_ev	-6290.18134
PM7_Electronic_Energy_ev	-64586.25201
PM7_Dipole_Debye	8.21496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	421.25
PM7_COSMO_Volue_cubic_ang	588.34
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.135767473287241
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-(6-isoquinolylmethyl)amino]butanoic acid
SMILES	c1cc(cc2c1cncc2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCN(Cc1ccc2c(c1)ccnc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
InChI	1/C24H28N8O5/c25-16(24(35)36)4-6-31(9-13-1-2-15-8-27-5-3-14(15)7-13)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-3,5,7-8,11-12,16-17,19-20,23,33-34H,4,6,9-10,25H2,(H,35,36)(H2,26,28,29)/f/h35H,26H2
InChI_3D	1S/C24H28N8O5/c25-16(24(35)36)4-6-31(9-13-1-2-15-8-27-5-3-14(15)7-13)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-3,5,7-8,11-12,16-17,19-20,23,33-34H,4,6,9-10,25H2,(H,35,36)(H2,26,28,29)/t16-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:2,1,3,22,5,23,4,6,20,21,7,8,11,10,9,24,18,12,16,17,14,13,19,15,31,30,25,27,26,28,32,29,36,37,33,35,34/E:(35,36)/F:2,1,3,22,5,23,4,6,20,21,7,8,11,10,9,24,18,12,16,17,14,13,19,15,31,30,25,27,26,28,32,29,36,37,35,33,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s1s6;s3s4d9;s2d4;;d12;s12;;;s16;s16;s17;s11;s18;;s22;s15s22;s5d6;d7s13;s7d14;d8s12;s8s13s19;s14;s24;s20s21s23;d15;s18s19;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s35;s36;s37;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;.8643,-5.5042,0;-2.104,-7.0003,0;1.7414,1.0089,0;1.7371,0,0;;-.4744,-6.9986,0;-.7866,-6.0411,0;.5083,-7.2124,0;-3.8321,1.3604,0;-2.7209,-3.6475,0;-3.1264,-4.5632,0;-1.7265,-3.7525,0;-2.3823,-5.2337,0;-.8653,-.5013,0;-1.7291,-2.0025,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-4.3309,.4936,0;3.4848,1.0014,0;-.1153,-5.2999,0;1.1761,-6.4604,0;-1.2886,-7.5912,0;-1.7937,-6.0421,0;.8183,-8.1631,0;-5.1976,.9924,0;-1.7306,-1.0025,0;-2.8321,1.3619,0;-1.5132,-4.7299,0;-4.3334,2.2257,0;-4.3859,-3.1087,0;-4.1544,-5.9795,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;2.614,2.0125,0;1.1979,-5.1318,0;-2.5793,-7.1553,0;-2.6171,-3.1584,0;-3.5597,-4.3138,0;-1.2295,-3.6985,0;-2.7538,-5.5683,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-3.7135,-.4385,0;-3.2147,.4283,0;-2.348,-.0704,0;-2.8467,-.9372,0;-4.5802,.0603,0;1.3075,-8.2665,0;.4841,-8.535,0;-5.6303,.7417,0;-5.1983,1.4924,0;-4.084,2.6591,0;-4.4905,-2.6197,0;-4.6517,-5.9274,0;
Duplicates	CHEMBL5195152_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195152_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195152_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195152_p0.sdf