CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188388_p7 (2530364)

Formula C₂₄H₂₉N₈O₅

MW 509.54

InChIKey HPVNMCUVZSCHKE-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 -3.1

logP -1.6726

PSA 201.58

MR 135.226

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.1887

PM7_Total_Energy_ev -6297.3499

PM7_Electronic_Energy_ev -64057.92197

PM7_Dipole_Debye 16.12123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.187

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 447.91

PM7_COSMO_Volue_cubic_ang 576.72

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 11.187

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -7.4555

PM7_Electronigativity_ev 7.4555

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 7.448007537183439

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

SMILES c1ccc2c(c1)ccc(n2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](Cc1ccc2c(n1)cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]

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

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

AuxInfo 1/1/N:1,2,3,5,4,6,22,23,20,21,7,8,9,12,24,10,18,11,16,17,14,13,19,15,31,30,26,25,27,28,32,29,36,37,33,35,34/E:(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s4;d5s9;;s6;d11;s11;;;s16;s16;s17;s12;s18;;s22;s15s22;d7s13;s7d14;d8s11;s10d12;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:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;.7419,4.6238,0;2.5833,7.3911,0;1.7371,0,0;1.7414,1.0089,0;1.1674,6.5845,0;3.4848,1.0014,0;1.9119,5.9063,0;.2074,6.2848,0;5.8396,-1.1093,0;4.7763,4.781,0;4.6764,5.7775,0;3.8599,4.381,0;3.6982,5.9927,0;4.3535,1.4968,0;4.7268,2.8608,0;6.2129,.2548,0;5.7175,1.1235,0;6.7083,-.6139,0;1.6945,4.9302,0;-.0016,5.3011,0;1.5824,7.502,0;2.6125,1.5125,0;2.787,6.4048,0;-.5319,6.9582,0;7.2037,-1.4826,0;5.2222,1.9921,0;4.9763,-.6047,0;3.1914,5.1253,0;5.8343,-2.1093,0;6.4901,5.1352,0;4.8703,7.5167,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;.6359,4.1352,0;2.92,7.7608,0;4.9278,4.3045,0;5.1764,5.7747,0;3.4544,4.0885,0;3.8558,6.4672,0;4.1058,1.9311,0;4.6012,1.0624,0;5.1611,3.1085,0;4.2924,2.6131,0;6.6472,.5025,0;5.7786,.0071,0;5.2832,.8758,0;6.1519,1.3712,0;7.1426,-.3662,0;-1.0083,6.8064,0;-.4251,7.4466,0;7.638,-1.2349,0;6.7693,-1.7303,0;6.8226,4.7618,0;5.3284,7.7172,0;7.4513,-1.9169,0;5.6565,2.2398,0;

Duplicates CHEMBL5188388_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p7.sdf

Formula	C₂₄H₂₉N₈O₅
MW	509.54
InChIKey	HPVNMCUVZSCHKE-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	-3.1
logP	-1.6726
PSA	201.58
MR	135.226
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.1887
PM7_Total_Energy_ev	-6297.3499
PM7_Electronic_Energy_ev	-64057.92197
PM7_Dipole_Debye	16.12123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.187
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	447.91
PM7_COSMO_Volue_cubic_ang	576.72
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	11.187
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-7.4555
PM7_Electronigativity_ev	7.4555
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	7.448007537183439
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-(2-quinolylmethyl)ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc2c(c1)ccc(n2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](Cc1ccc2c(n1)cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C24H28N8O5/c25-15(24(35)36)7-8-31(9-14-6-5-13-3-1-2-4-16(13)30-14)10-17-19(33)20(34)23(37-17)32-12-29-18-21(26)27-11-28-22(18)32/h1-6,11-12,15,17,19-20,23,33-34H,7-10,25H2,(H,35,36)(H2,26,27,28)/p+1/fC24H29N8O5/h25,31H,26H2/q+1
InChI_3D	1S/C24H28N8O5/c25-15(24(35)36)7-8-31(9-14-6-5-13-3-1-2-4-16(13)30-14)10-17-19(33)20(34)23(37-17)32-12-29-18-21(26)27-11-28-22(18)32/h1-6,11-12,15,17,19-20,23,33-34H,7-10,25H2,(H,35,36)(H2,26,27,28)/p+2/t15-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,22,23,20,21,7,8,9,12,24,10,18,11,16,17,14,13,19,15,31,30,26,25,27,28,32,29,36,37,33,35,34/E:(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s4;d5s9;;s6;d11;s11;;;s16;s16;s17;s12;s18;;s22;s15s22;d7s13;s7d14;d8s11;s10d12;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:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;.7419,4.6238,0;2.5833,7.3911,0;1.7371,0,0;1.7414,1.0089,0;1.1674,6.5845,0;3.4848,1.0014,0;1.9119,5.9063,0;.2074,6.2848,0;5.8396,-1.1093,0;4.7763,4.781,0;4.6764,5.7775,0;3.8599,4.381,0;3.6982,5.9927,0;4.3535,1.4968,0;4.7268,2.8608,0;6.2129,.2548,0;5.7175,1.1235,0;6.7083,-.6139,0;1.6945,4.9302,0;-.0016,5.3011,0;1.5824,7.502,0;2.6125,1.5125,0;2.787,6.4048,0;-.5319,6.9582,0;7.2037,-1.4826,0;5.2222,1.9921,0;4.9763,-.6047,0;3.1914,5.1253,0;5.8343,-2.1093,0;6.4901,5.1352,0;4.8703,7.5167,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;.6359,4.1352,0;2.92,7.7608,0;4.9278,4.3045,0;5.1764,5.7747,0;3.4544,4.0885,0;3.8558,6.4672,0;4.1058,1.9311,0;4.6012,1.0624,0;5.1611,3.1085,0;4.2924,2.6131,0;6.6472,.5025,0;5.7786,.0071,0;5.2832,.8758,0;6.1519,1.3712,0;7.1426,-.3662,0;-1.0083,6.8064,0;-.4251,7.4466,0;7.638,-1.2349,0;6.7693,-1.7303,0;6.8226,4.7618,0;5.3284,7.7172,0;7.4513,-1.9169,0;5.6565,2.2398,0;
Duplicates	CHEMBL5188388_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188388_p7.sdf