CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187330 (2529232)

Formula C₂₄H₃₀N₆O₆

MW 498.54

InChIKey RTDGLSRULFVAFC-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.43

logP 1.4661

PSA 152.88

MR 128.648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.29553

PM7_Total_Energy_ev -6240.86703

PM7_Electronic_Energy_ev -58807.54129

PM7_Dipole_Debye 4.92972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 475.5

PM7_COSMO_Volue_cubic_ang 577.44

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.8271848886665

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-~{N}-ethyl-3,4-dihydroxy-5-[6-[[(1~{R},2~{R})-2-(3-methoxyphenoxy)cyclopentyl]amino]purin-9-yl]tetrahydrofuran-2-carboxamide

SMILES c1cc(cc(c1)OC)OC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)C(=O)NCC)O)O

Canonical_SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1Oc1cccc(c1)OC

InChI 1/C24H30N6O6/c1-3-25-23(33)20-18(31)19(32)24(36-20)30-12-28-17-21(26-11-27-22(17)30)29-15-8-5-9-16(15)35-14-7-4-6-13(10-14)34-2/h4,6-7,10-12,15-16,18-20,24,31-32H,3,5,8-9H2,1-2H3,(H,25,33)(H,26,27,29)/f/h25,29H

InChI_3D 1S/C24H30N6O6/c1-3-25-23(33)20-18(31)19(32)24(36-20)30-12-28-17-21(26-11-27-22(17)30)29-15-8-5-9-16(15)35-14-7-4-6-13(10-14)34-2/h4,6-7,10-12,15-16,18-20,24,31-32H,3,5,8-9H2,1-2H3,(H,25,33)(H,26,27,29)/t15-,16-,18+,19-,20+,24-/m1/s1

AuxInfo 1/1/N:22,23,24,1,13,3,2,14,15,4,5,6,9,8,17,18,7,19,20,16,11,10,12,21,30,26,25,27,29,28,33,34,31,36,35,32/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d7;s7;;;s13;s13;s12;s14;s15s17;s16;s19;s20;;;s22;d5s10;s5d11;d6s7;s6s10s21;s11s17;s12s24;d12;s16s21;s19;s20;s8s18;s9s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s33;s34;/rC:-2.4808,2.2464,0;-1.5319,2.5622,0;-3.2306,2.9158,0;-2.0752,4.2101,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-1.3253,3.5406,0;-3.0316,3.9011,0;.868,-1.515,0;;.0735,-3.7767,0;2.4656,3.1894,0;2.47,2.1878,0;1.5125,3.4968,0;1.0521,-3.9822,0;1.5155,1.875,0;.9286,2.685,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-2.5511,-4.1104,0;-4.7273,4.254,0;-1.5725,-4.3159,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.5938,-4.5215,0;-.2379,-2.8264,0;1.1523,-2.9869,0;1.0889,-5.9053,0;4.0507,-2.6177,0;-.3751,3.8523,0;-3.7776,4.567,0;-2.582,1.7567,0;-1.1589,2.2292,0;-3.705,2.7579,0;-1.9718,4.6993,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.963,3.139,0;2.5681,3.6788,0;2.5756,1.6991,0;2.9671,2.242,0;1.7145,3.9542,0;1.0785,3.7451,0;.8978,-4.4578,0;1.7195,1.4185,0;.5573,2.3501,0;2.3695,-4.6842,0;2.969,-4.017,0;2.5917,-2.5743,0;-2.6539,-4.5997,0;-2.4484,-3.6211,0;-3.0405,-4.0077,0;-4.5708,3.7791,0;-4.8839,4.7289,0;-5.2022,4.0975,0;-1.4697,-3.8266,0;-1.6752,-4.8053,0;-.433,1.25,0;-.4382,-4.9966,0;1.3385,-6.3385,0;4.5074,-2.8213,0;

Duplicates CHEMBL5187330

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187330.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187330.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187330.sdf

Formula	C₂₄H₃₀N₆O₆
MW	498.54
InChIKey	RTDGLSRULFVAFC-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.43
logP	1.4661
PSA	152.88
MR	128.648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.29553
PM7_Total_Energy_ev	-6240.86703
PM7_Electronic_Energy_ev	-58807.54129
PM7_Dipole_Debye	4.92972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	475.5
PM7_COSMO_Volue_cubic_ang	577.44
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.8271848886665
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-~{N}-ethyl-3,4-dihydroxy-5-[6-[[(1~{R},2~{R})-2-(3-methoxyphenoxy)cyclopentyl]amino]purin-9-yl]tetrahydrofuran-2-carboxamide
SMILES	c1cc(cc(c1)OC)OC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)C(=O)NCC)O)O
Canonical_SMILES	CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1Oc1cccc(c1)OC
InChI	1/C24H30N6O6/c1-3-25-23(33)20-18(31)19(32)24(36-20)30-12-28-17-21(26-11-27-22(17)30)29-15-8-5-9-16(15)35-14-7-4-6-13(10-14)34-2/h4,6-7,10-12,15-16,18-20,24,31-32H,3,5,8-9H2,1-2H3,(H,25,33)(H,26,27,29)/f/h25,29H
InChI_3D	1S/C24H30N6O6/c1-3-25-23(33)20-18(31)19(32)24(36-20)30-12-28-17-21(26-11-27-22(17)30)29-15-8-5-9-16(15)35-14-7-4-6-13(10-14)34-2/h4,6-7,10-12,15-16,18-20,24,31-32H,3,5,8-9H2,1-2H3,(H,25,33)(H,26,27,29)/t15-,16-,18+,19-,20+,24-/m1/s1
AuxInfo	1/1/N:22,23,24,1,13,3,2,14,15,4,5,6,9,8,17,18,7,19,20,16,11,10,12,21,30,26,25,27,29,28,33,34,31,36,35,32/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d7;s7;;;s13;s13;s12;s14;s15s17;s16;s19;s20;;;s22;d5s10;s5d11;d6s7;s6s10s21;s11s17;s12s24;d12;s16s21;s19;s20;s8s18;s9s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s33;s34;/rC:-2.4808,2.2464,0;-1.5319,2.5622,0;-3.2306,2.9158,0;-2.0752,4.2101,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-1.3253,3.5406,0;-3.0316,3.9011,0;.868,-1.515,0;;.0735,-3.7767,0;2.4656,3.1894,0;2.47,2.1878,0;1.5125,3.4968,0;1.0521,-3.9822,0;1.5155,1.875,0;.9286,2.685,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-2.5511,-4.1104,0;-4.7273,4.254,0;-1.5725,-4.3159,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.5938,-4.5215,0;-.2379,-2.8264,0;1.1523,-2.9869,0;1.0889,-5.9053,0;4.0507,-2.6177,0;-.3751,3.8523,0;-3.7776,4.567,0;-2.582,1.7567,0;-1.1589,2.2292,0;-3.705,2.7579,0;-1.9718,4.6993,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.963,3.139,0;2.5681,3.6788,0;2.5756,1.6991,0;2.9671,2.242,0;1.7145,3.9542,0;1.0785,3.7451,0;.8978,-4.4578,0;1.7195,1.4185,0;.5573,2.3501,0;2.3695,-4.6842,0;2.969,-4.017,0;2.5917,-2.5743,0;-2.6539,-4.5997,0;-2.4484,-3.6211,0;-3.0405,-4.0077,0;-4.5708,3.7791,0;-4.8839,4.7289,0;-5.2022,4.0975,0;-1.4697,-3.8266,0;-1.6752,-4.8053,0;-.433,1.25,0;-.4382,-4.9966,0;1.3385,-6.3385,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5187330
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187330.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187330.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187330.sdf