CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187336_p0 (2529238)

Formula C₂₅H₃₆N₁₀O₉S

MW 652.68

InChIKey VDGACBUPWCSUAZ-YJCBTTPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 19

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.03

logP -1.4337

PSA 321.77

MR 157.215

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.61601

PM7_Total_Energy_ev -8252.36613

PM7_Electronic_Energy_ev -84667.18034

PM7_Dipole_Debye 5.9298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 573.78

PM7_COSMO_Volue_cubic_ang 734.51

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.9116062801932365

OPENEYE_Name (2~{S})-2-amino-4-[2-[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]sulfanylethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]amino]butanoic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCC(C(=O)O)N)CCSc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(SCCN(C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)N)c(nc1=O)N

InChI 1/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/f/h40H,27-28H2

InChI_3D 1S/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/t11-,12-,13+,14+,16+,18+,19+,23+/m0/s1

AuxInfo 1/1/N:21,22,23,24,11,19,6,20,1,2,25,12,16,15,7,18,3,13,14,8,5,4,17,10,9,34,33,32,27,26,28,29,35,31,30,44,41,42,43,37,40,36,39,38,45/E:(40,41)/F:21,22,23,24,11,19,6,20,1,2,25,12,16,15,7,18,3,13,14,8,5,4,17,10,9,34,33,32,27,26,28,29,35,31,30,44,41,42,43,40,37,36,39,38,45/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s16;s15;;s21;;s23;s10s21;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s25;s19s22s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s20;s7s24;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;s32;s33;s33;s34;s34;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.0913,-5.5236,0;-3.4002,-6.4801,0;-4.3785,-6.687,0;-4.7422,-4.9905,0;2.8812,-9.5694,0;-2.9516,-2.9576,0;-3.622,-2.2136,0;1.965,-4.3904,0;2.6343,-3.6455,0;-4.5378,-2.6191,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.4535,-3.8225,0;.512,-5.6468,0;-6.2498,-2.9818,0;1.5423,-8.0837,0;.8729,-7.3408,0;-.7746,-6.8063,0;-1.7527,-7.0146,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-5.0511,-5.9469,0;1.8258,-1.8263,0;-3.7608,-4.7741,0;0,1,0;-4.6858,-7.6386,0;1.4689,-9.496,0;.2034,-6.598,0;-5.4148,-4.2505,0;2.5726,-10.5206,0;1.1523,-2.9869,0;-4.4328,-3.6182,0;3.8592,-9.3611,0;-4.4951,-.697,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-7.2281,-3.189,0;-2.7308,-7.2229,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.6021,-5.4202,0;-2.6168,-2.5862,0;-2.5475,-3.2521,0;-3.2174,-1.9199,0;1.7146,-4.8232,0;2.969,-4.017,0;-4.6917,-2.1434,0;.5628,-3.8795,0;2.5917,-2.5743,0;-2.9968,-4.026,0;.9876,-5.8011,0;.0365,-5.4925,0;-6.1462,-3.471,0;-6.3534,-2.4927,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;-4.3506,-8.0096,0;-5.1747,-7.7435,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;-4.2446,-.2643,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-7.3829,-3.6645,0;

Duplicates CHEMBL5187336_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p0.sdf

Formula	C₂₅H₃₆N₁₀O₉S
MW	652.68
InChIKey	VDGACBUPWCSUAZ-YJCBTTPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	19
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.03
logP	-1.4337
PSA	321.77
MR	157.215
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.61601
PM7_Total_Energy_ev	-8252.36613
PM7_Electronic_Energy_ev	-84667.18034
PM7_Dipole_Debye	5.9298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	573.78
PM7_COSMO_Volue_cubic_ang	734.51
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.9116062801932365
OPENEYE_Name	(2~{S})-2-amino-4-[2-[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]sulfanylethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCC(C(=O)O)N)CCSc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(SCCN(C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)N)c(nc1=O)N
InChI	1/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/f/h40H,27-28H2
InChI_3D	1S/C25H36N10O9S/c26-11(24(40)41)1-2-33(3-4-45-15-7-34(25(42)32-20(15)27)16-5-12(37)14(8-36)43-16)6-13-18(38)19(39)23(44-13)35-10-31-17-21(28)29-9-30-22(17)35/h7,9-14,16,18-19,23,36-39H,1-6,8,26H2,(H,40,41)(H2,27,32,42)(H2,28,29,30)/t11-,12-,13+,14+,16+,18+,19+,23+/m0/s1
AuxInfo	1/1/N:21,22,23,24,11,19,6,20,1,2,25,12,16,15,7,18,3,13,14,8,5,4,17,10,9,34,33,32,27,26,28,29,35,31,30,44,41,42,43,37,40,36,39,38,45/E:(40,41)/F:21,22,23,24,11,19,6,20,1,2,25,12,16,15,7,18,3,13,14,8,5,4,17,10,9,34,33,32,27,26,28,29,35,31,30,44,41,42,43,40,37,36,39,38,45/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s16;s15;;s21;;s23;s10s21;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s25;s19s22s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s20;s7s24;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;s32;s33;s33;s34;s34;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.0913,-5.5236,0;-3.4002,-6.4801,0;-4.3785,-6.687,0;-4.7422,-4.9905,0;2.8812,-9.5694,0;-2.9516,-2.9576,0;-3.622,-2.2136,0;1.965,-4.3904,0;2.6343,-3.6455,0;-4.5378,-2.6191,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.4535,-3.8225,0;.512,-5.6468,0;-6.2498,-2.9818,0;1.5423,-8.0837,0;.8729,-7.3408,0;-.7746,-6.8063,0;-1.7527,-7.0146,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-5.0511,-5.9469,0;1.8258,-1.8263,0;-3.7608,-4.7741,0;0,1,0;-4.6858,-7.6386,0;1.4689,-9.496,0;.2034,-6.598,0;-5.4148,-4.2505,0;2.5726,-10.5206,0;1.1523,-2.9869,0;-4.4328,-3.6182,0;3.8592,-9.3611,0;-4.4951,-.697,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-7.2281,-3.189,0;-2.7308,-7.2229,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.6021,-5.4202,0;-2.6168,-2.5862,0;-2.5475,-3.2521,0;-3.2174,-1.9199,0;1.7146,-4.8232,0;2.969,-4.017,0;-4.6917,-2.1434,0;.5628,-3.8795,0;2.5917,-2.5743,0;-2.9968,-4.026,0;.9876,-5.8011,0;.0365,-5.4925,0;-6.1462,-3.471,0;-6.3534,-2.4927,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;-4.3506,-8.0096,0;-5.1747,-7.7435,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;-4.2446,-.2643,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-7.3829,-3.6645,0;
Duplicates	CHEMBL5187336_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187336_p0.sdf