CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191769_s0_p7_t0 (2534105)

Formula C₃₀H₃₉N₁₀O₇

MW 651.7

InChIKey DMXKZVDCWGJXLG-NIWXCSCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 17

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.34

logP 3.31

PSA 257.05

MR 173.151

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.84672

PM7_Total_Energy_ev -8134.39617

PM7_Electronic_Energy_ev -88346.41521

PM7_Dipole_Debye 23.68037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -3.499

PM7_COSMO_Area_square_ang 578.71

PM7_COSMO_Volue_cubic_ang 770.01

PM7_Electron_Affinity_ev 3.499

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 6.463

PM7_Global_Hardness_ev 3.2315

PM7_Global_Softness_ev 0.3094538140182578

PM7_Chemical_Potential_ev -6.7305

PM7_Electronigativity_ev 6.7305

PM7_Back_Donation_Energy_ev -0.807875

PM7_Electrophilicity_ev 7.009071677239672

OPENEYE_Name [[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]propylamino]-[4-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)carbamoylamino]butylamino]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCCNC(=[NH2+])NCCCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4)O)O

Canonical_SMILES COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCCNC(=[NH2])NCCC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C30H38N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h6-7,11-15,21,23-24,27,41-43H,2-5,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/p+1/fC30H39N10O7/h33-35,39H,31-32H2/q+1

InChI_3D 1S/C30H39N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h6-7,11-15,21,23-24,27,33-34,41-43H,2-5,8-10,32H2,1H3,(H2,31,36,37)(H2,35,39,45)/t21-,23-,24-,27-/m1/s1

AuxInfo 1/1/N:23,26,27,25,24,1,2,29,30,28,3,5,4,11,15,6,8,9,7,10,21,12,19,20,13,14,22,16,17,18,36,34,39,38,40,32,31,33,37,35,44,45,46,41,42,47,43/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;;;s12;d12;;s8;;;;s19;s19;s20;;s21;s24;;s26;s25;s26;s27;d11s14;s11d13;s12d15;d17;s14s15s22;s13;s9s18;s17s28;s17s29;s18s30;d16;d18;s21s22;s10;s19;s20;s16s23;s1;s2;s3;s4;s5;s11;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;s36;s37;s38;s39;s40;s44;s45;s46;s34;s15;/rC:-9.6334,-8.2819,0;-8.6782,-8.5938,0;-10.7943,-6.9913,0;-8.1407,-6.934,0;-10.258,-5.3402,0;-9.8427,-7.304,0;-9.0963,-6.63,0;-11.0053,-6.0133,0;-7.9318,-7.9198,0;-9.2998,-5.6453,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-11.9568,-5.7058,0;-1.3919,-8.7087,0;-6.7722,-9.2064,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-13.6504,-6.0685,0;.512,-5.6468,0;.2034,-6.598,0;-3.6566,-10.0765,0;-4.6347,-10.2848,0;-.1052,-7.5492,0;-2.6786,-9.8682,0;-5.6127,-10.4931,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-2.0613,-7.9658,0;1.8258,-1.8263,0;0,1,0;-6.9806,-8.2284,0;-.4138,-8.5003,0;-1.7005,-9.6598,0;-5.8211,-9.5151,0;-12.1663,-4.728,0;-7.5151,-9.8759,0;1.1523,-2.9869,0;-8.5568,-4.9761,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-12.6989,-6.3761,0;-10.005,-8.6165,0;-8.5742,-9.0828,0;-11.166,-7.3258,0;-7.77,-6.5983,0;-10.3634,-4.8515,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-13.8042,-6.5443,0;-13.4967,-5.5928,0;-14.1262,-5.9148,0;.9876,-5.8011,0;.0365,-5.4925,0;.679,-6.7523,0;-.2722,-6.4437,0;-3.7608,-9.5875,0;-3.5525,-10.5655,0;-4.5305,-10.7738,0;-4.7388,-9.7958,0;.3704,-7.7035,0;-.5808,-7.3948,0;-2.7827,-9.3791,0;-2.5744,-10.3572,0;-6.1018,-10.5973,0;-5.5086,-10.9821,0;-2.5503,-8.07,0;-.433,1.25,0;.433,1.25,0;-6.6091,-7.8937,0;-.0791,-8.8718,0;-1.3658,-10.0313,0;-5.4496,-9.1803,0;-8.6608,-4.487,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.907,-7.4902,0;2.9178,-1.0115,0;

Duplicates CHEMBL5191769_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191769_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191769_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191769_s0_p7_t0.sdf

Formula	C₃₀H₃₉N₁₀O₇
MW	651.7
InChIKey	DMXKZVDCWGJXLG-NIWXCSCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	17
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.34
logP	3.31
PSA	257.05
MR	173.151
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.84672
PM7_Total_Energy_ev	-8134.39617
PM7_Electronic_Energy_ev	-88346.41521
PM7_Dipole_Debye	23.68037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-3.499
PM7_COSMO_Area_square_ang	578.71
PM7_COSMO_Volue_cubic_ang	770.01
PM7_Electron_Affinity_ev	3.499
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	6.463
PM7_Global_Hardness_ev	3.2315
PM7_Global_Softness_ev	0.3094538140182578
PM7_Chemical_Potential_ev	-6.7305
PM7_Electronigativity_ev	6.7305
PM7_Back_Donation_Energy_ev	-0.807875
PM7_Electrophilicity_ev	7.009071677239672
OPENEYE_Name	[[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]propylamino]-[4-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)carbamoylamino]butylamino]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCCNC(=[NH2+])NCCCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4)O)O
Canonical_SMILES	COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCCNC(=[NH2])NCCC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C30H38N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h6-7,11-15,21,23-24,27,41-43H,2-5,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/p+1/fC30H39N10O7/h33-35,39H,31-32H2/q+1
InChI_3D	1S/C30H39N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h6-7,11-15,21,23-24,27,33-34,41-43H,2-5,8-10,32H2,1H3,(H2,31,36,37)(H2,35,39,45)/t21-,23-,24-,27-/m1/s1
AuxInfo	1/1/N:23,26,27,25,24,1,2,29,30,28,3,5,4,11,15,6,8,9,7,10,21,12,19,20,13,14,22,16,17,18,36,34,39,38,40,32,31,33,37,35,44,45,46,41,42,47,43/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;;;s12;d12;;s8;;;;s19;s19;s20;;s21;s24;;s26;s25;s26;s27;d11s14;s11d13;s12d15;d17;s14s15s22;s13;s9s18;s17s28;s17s29;s18s30;d16;d18;s21s22;s10;s19;s20;s16s23;s1;s2;s3;s4;s5;s11;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;s36;s37;s38;s39;s40;s44;s45;s46;s34;s15;/rC:-9.6334,-8.2819,0;-8.6782,-8.5938,0;-10.7943,-6.9913,0;-8.1407,-6.934,0;-10.258,-5.3402,0;-9.8427,-7.304,0;-9.0963,-6.63,0;-11.0053,-6.0133,0;-7.9318,-7.9198,0;-9.2998,-5.6453,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-11.9568,-5.7058,0;-1.3919,-8.7087,0;-6.7722,-9.2064,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-13.6504,-6.0685,0;.512,-5.6468,0;.2034,-6.598,0;-3.6566,-10.0765,0;-4.6347,-10.2848,0;-.1052,-7.5492,0;-2.6786,-9.8682,0;-5.6127,-10.4931,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-2.0613,-7.9658,0;1.8258,-1.8263,0;0,1,0;-6.9806,-8.2284,0;-.4138,-8.5003,0;-1.7005,-9.6598,0;-5.8211,-9.5151,0;-12.1663,-4.728,0;-7.5151,-9.8759,0;1.1523,-2.9869,0;-8.5568,-4.9761,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-12.6989,-6.3761,0;-10.005,-8.6165,0;-8.5742,-9.0828,0;-11.166,-7.3258,0;-7.77,-6.5983,0;-10.3634,-4.8515,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-13.8042,-6.5443,0;-13.4967,-5.5928,0;-14.1262,-5.9148,0;.9876,-5.8011,0;.0365,-5.4925,0;.679,-6.7523,0;-.2722,-6.4437,0;-3.7608,-9.5875,0;-3.5525,-10.5655,0;-4.5305,-10.7738,0;-4.7388,-9.7958,0;.3704,-7.7035,0;-.5808,-7.3948,0;-2.7827,-9.3791,0;-2.5744,-10.3572,0;-6.1018,-10.5973,0;-5.5086,-10.9821,0;-2.5503,-8.07,0;-.433,1.25,0;.433,1.25,0;-6.6091,-7.8937,0;-.0791,-8.8718,0;-1.3658,-10.0313,0;-5.4496,-9.1803,0;-8.6608,-4.487,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.907,-7.4902,0;2.9178,-1.0115,0;
Duplicates	CHEMBL5191769_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191769_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191769_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191769_s0_p7_t0.sdf