CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198670_p7 (2541596)

Formula C₂₄H₂₉N₈O₅

MW 509.54

InChIKey ARILCZTZLCWTTB-XADOXLDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.04

logP -1.6726

PSA 201.58

MR 135.226

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.88491

PM7_Total_Energy_ev -6296.61662

PM7_Electronic_Energy_ev -64891.909

PM7_Dipole_Debye 26.67017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.724

PM7_LUMO_Energy_ev -3.423

PM7_COSMO_Area_square_ang 429.94

PM7_COSMO_Volue_cubic_ang 584.47

PM7_Electron_Affinity_ev 3.423

PM7_Ionization_Energy_ev 10.724

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -7.0735

PM7_Electronigativity_ev 7.0735

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 6.853088926174497

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-(6-quinolylmethyl)ammonio]-2-azaniumyl-butanoate

SMILES c1cc2cc(ccc2nc1)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](Cc1ccc2c(c1)cccn2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]

InChI 1/C24H28N8O5/c25-15(24(35)36)5-7-31(9-13-3-4-16-14(8-13)2-1-6-27-16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,6,8,11-12,15,17,19-20,23,33-34H,5,7,9-10,25H2,(H,35,36)(H2,26,28,29)/p+1/fC24H29N8O5/h25,31H,26H2/q+1

InChI_3D 1S/C24H28N8O5/c25-15(24(35)36)5-7-31(9-13-3-4-16-14(8-13)2-1-6-27-16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,6,8,11-12,15,17,19-20,23,33-34H,5,7,9-10,25H2,(H,35,36)(H2,26,28,29)/p+2/t15-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:1,2,3,4,22,6,23,5,20,21,7,8,10,9,24,11,18,12,16,17,14,13,19,15,31,30,25,27,26,28,32,29,36,37,33,35,34/E:(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s3d5;s4d9;;d12;s12;;;s16;s16;s17;s10;s18;;s22;s15s22;d6s11;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;s36;s37;s31;s32;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-1.7494,4.1934,0;-5.0675,3.9952,0;1.7371,0,0;;1.7414,1.0089,0;-3.6578,4.8127,0;-3.4465,3.828,0;-2.9156,5.4913,0;.6385,-3.0971,0;-3.916,.7864,0;-4.7267,1.3744,0;-3.1091,1.377,0;-4.4203,2.328,0;-.8653,-.5013,0;-2.2319,-.1372,0;-.728,-2.7331,0;-1.2293,-1.8678,0;-.2268,-3.5984,0;2.6125,1.5125,0;-2.4937,3.5245,0;-1.9604,5.1768,0;-4.6595,4.9158,0;-4.3177,3.3227,0;-3.1254,6.4691,0;.2745,-4.4637,0;-1.7306,-1.0025,0;.6371,-2.0971,0;-3.4158,2.3292,0;1.5053,-3.5959,0;-5.0847,-.5161,0;-6.3272,2.0822,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-1.2738,4.0391,0;-5.5564,3.8903,0;-3.5804,.4158,0;-4.976,.941,0;-2.6522,1.5801,0;-4.9097,2.4307,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7992,.1134,0;-2.6645,-.3879,0;-1.1607,-2.9838,0;-.2954,-2.4825,0;-.7967,-1.6172,0;-1.662,-2.1185,0;-.6594,-3.849,0;-2.7544,6.8044,0;-3.6012,6.6227,0;-.1582,-4.7143,0;.7071,-4.2131,0;-4.9294,-.9914,0;-6.731,1.7873,0;.5251,-4.8963,0;-2.1632,-1.2532,0;

Duplicates CHEMBL5198670_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198670_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198670_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198670_p7.sdf

Formula	C₂₄H₂₉N₈O₅
MW	509.54
InChIKey	ARILCZTZLCWTTB-XADOXLDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.04
logP	-1.6726
PSA	201.58
MR	135.226
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.88491
PM7_Total_Energy_ev	-6296.61662
PM7_Electronic_Energy_ev	-64891.909
PM7_Dipole_Debye	26.67017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.724
PM7_LUMO_Energy_ev	-3.423
PM7_COSMO_Area_square_ang	429.94
PM7_COSMO_Volue_cubic_ang	584.47
PM7_Electron_Affinity_ev	3.423
PM7_Ionization_Energy_ev	10.724
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-7.0735
PM7_Electronigativity_ev	7.0735
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	6.853088926174497
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-(6-quinolylmethyl)ammonio]-2-azaniumyl-butanoate
SMILES	c1cc2cc(ccc2nc1)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](Cc1ccc2c(c1)cccn2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C24H28N8O5/c25-15(24(35)36)5-7-31(9-13-3-4-16-14(8-13)2-1-6-27-16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,6,8,11-12,15,17,19-20,23,33-34H,5,7,9-10,25H2,(H,35,36)(H2,26,28,29)/p+1/fC24H29N8O5/h25,31H,26H2/q+1
InChI_3D	1S/C24H28N8O5/c25-15(24(35)36)5-7-31(9-13-3-4-16-14(8-13)2-1-6-27-16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,6,8,11-12,15,17,19-20,23,33-34H,5,7,9-10,25H2,(H,35,36)(H2,26,28,29)/p+2/t15-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:1,2,3,4,22,6,23,5,20,21,7,8,10,9,24,11,18,12,16,17,14,13,19,15,31,30,25,27,26,28,32,29,36,37,33,35,34/E:(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s5;s3d5;s4d9;;d12;s12;;;s16;s16;s17;s10;s18;;s22;s15s22;d6s11;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;s36;s37;s31;s32;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-1.7494,4.1934,0;-5.0675,3.9952,0;1.7371,0,0;;1.7414,1.0089,0;-3.6578,4.8127,0;-3.4465,3.828,0;-2.9156,5.4913,0;.6385,-3.0971,0;-3.916,.7864,0;-4.7267,1.3744,0;-3.1091,1.377,0;-4.4203,2.328,0;-.8653,-.5013,0;-2.2319,-.1372,0;-.728,-2.7331,0;-1.2293,-1.8678,0;-.2268,-3.5984,0;2.6125,1.5125,0;-2.4937,3.5245,0;-1.9604,5.1768,0;-4.6595,4.9158,0;-4.3177,3.3227,0;-3.1254,6.4691,0;.2745,-4.4637,0;-1.7306,-1.0025,0;.6371,-2.0971,0;-3.4158,2.3292,0;1.5053,-3.5959,0;-5.0847,-.5161,0;-6.3272,2.0822,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-1.2738,4.0391,0;-5.5564,3.8903,0;-3.5804,.4158,0;-4.976,.941,0;-2.6522,1.5801,0;-4.9097,2.4307,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7992,.1134,0;-2.6645,-.3879,0;-1.1607,-2.9838,0;-.2954,-2.4825,0;-.7967,-1.6172,0;-1.662,-2.1185,0;-.6594,-3.849,0;-2.7544,6.8044,0;-3.6012,6.6227,0;-.1582,-4.7143,0;.7071,-4.2131,0;-4.9294,-.9914,0;-6.731,1.7873,0;.5251,-4.8963,0;-2.1632,-1.2532,0;
Duplicates	CHEMBL5198670_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198670_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198670_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198670_p7.sdf