CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192832_p7 (2535276)

Formula C₂₄H₃₅N₁₀O₉

MW 607.6

InChIKey PLBYMBRPNYRBIZ-ZLTTXYGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 19

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.74

logP -4.86

PSA 299.29

MR 148.169

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.72925

PM7_Total_Energy_ev -7932.163

PM7_Electronic_Energy_ev -86045.19005

PM7_Dipole_Debye 24.76252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.283

PM7_LUMO_Energy_ev -3.356

PM7_COSMO_Area_square_ang 501.79

PM7_COSMO_Volue_cubic_ang 675.59

PM7_Electron_Affinity_ev 3.356

PM7_Ionization_Energy_ev 11.283

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -7.3195

PM7_Electronigativity_ev 7.3195

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 6.75855686262142

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](Cc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C[N@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c(nc1=O)N

InChI 1/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/p+1/fC24H35N10O9/h25,32H,26-27H2/q+1

InChI_3D 1S/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/p+2/t11-,12-,13+,14+,15+,17+,18+,22+/m0/s1

AuxInfo 1/1/N:22,23,11,19,6,20,21,1,2,7,24,12,16,15,18,3,13,14,8,5,4,17,10,9,33,32,31,26,25,27,28,34,30,29,43,40,41,42,36,39,35,38,37/E:(39,40)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s7;s16;s15;;s22;s10s22;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s24;s19s20s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s21;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s31;s31;s32;s32;s33;s33;s40;s41;s42;s43;s33;s34;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.4465,-6.6526,0;-1.6989,-5.9807,0;-1.9086,-5.003,0;-3.6061,-5.3622,0;-1.6736,-9.1429,0;-4.7328,-7.8258,0;-5.6855,-7.5167,0;1.965,-4.3904,0;2.6343,-3.6455,0;-5.6883,-6.5152,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-4.1476,-7.015,0;-.7478,-6.2894,0;.512,-5.6468,0;-6.0548,-4.804,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-2.8585,-4.6904,0;1.8258,-1.8263,0;-3.4038,-6.3466,0;0,1,0;-1.1648,-4.3346,0;-1.0311,-10.4027,0;.2034,-6.598,0;-4.5559,-5.0495,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-4.7332,-6.2039,0;-2.4165,-9.8123,0;-7.4262,-7.3374,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.2642,-3.8261,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3416,-7.1414,0;-4.9356,-8.2828,0;-4.2993,-8.0748,0;-5.7888,-8.0059,0;1.7146,-4.8232,0;2.969,-4.017,0;-6.1855,-6.5685,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.7757,-7.3492,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.5659,-4.6993,0;-6.5437,-4.9087,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-1.2683,-3.8454,0;-.6894,-4.4895,0;-.5555,-10.557,0;-1.5067,-10.2484,0;-7.7193,-7.7425,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-5.8931,-3.491,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5192832_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p7.sdf

Formula	C₂₄H₃₅N₁₀O₉
MW	607.6
InChIKey	PLBYMBRPNYRBIZ-ZLTTXYGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	19
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.74
logP	-4.86
PSA	299.29
MR	148.169
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.72925
PM7_Total_Energy_ev	-7932.163
PM7_Electronic_Energy_ev	-86045.19005
PM7_Dipole_Debye	24.76252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.283
PM7_LUMO_Energy_ev	-3.356
PM7_COSMO_Area_square_ang	501.79
PM7_COSMO_Volue_cubic_ang	675.59
PM7_Electron_Affinity_ev	3.356
PM7_Ionization_Energy_ev	11.283
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-7.3195
PM7_Electronigativity_ev	7.3195
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	6.75855686262142
OPENEYE_Name	(2~{S})-4-[(~{R})-[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]methyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](Cc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C[N@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c(nc1=O)N
InChI	1/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/p+1/fC24H35N10O9/h25,32H,26-27H2/q+1
InChI_3D	1S/C24H34N10O9/c25-11(23(39)40)1-2-32(4-10-5-33(24(41)31-19(10)26)15-3-12(36)14(7-35)42-15)6-13-17(37)18(38)22(43-13)34-9-30-16-20(27)28-8-29-21(16)34/h5,8-9,11-15,17-18,22,35-38H,1-4,6-7,25H2,(H,39,40)(H2,26,31,41)(H2,27,28,29)/p+2/t11-,12-,13+,14+,15+,17+,18+,22+/m0/s1
AuxInfo	1/1/N:22,23,11,19,6,20,21,1,2,7,24,12,16,15,18,3,13,14,8,5,4,17,10,9,33,32,31,26,25,27,28,34,30,29,43,40,41,42,36,39,35,38,37/E:(39,40)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s7;s16;s15;;s22;s10s22;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s24;s19s20s23;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s21;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s31;s31;s32;s32;s33;s33;s40;s41;s42;s43;s33;s34;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.4465,-6.6526,0;-1.6989,-5.9807,0;-1.9086,-5.003,0;-3.6061,-5.3622,0;-1.6736,-9.1429,0;-4.7328,-7.8258,0;-5.6855,-7.5167,0;1.965,-4.3904,0;2.6343,-3.6455,0;-5.6883,-6.5152,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-4.1476,-7.015,0;-.7478,-6.2894,0;.512,-5.6468,0;-6.0548,-4.804,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-2.8585,-4.6904,0;1.8258,-1.8263,0;-3.4038,-6.3466,0;0,1,0;-1.1648,-4.3346,0;-1.0311,-10.4027,0;.2034,-6.598,0;-4.5559,-5.0495,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-4.7332,-6.2039,0;-2.4165,-9.8123,0;-7.4262,-7.3374,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.2642,-3.8261,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3416,-7.1414,0;-4.9356,-8.2828,0;-4.2993,-8.0748,0;-5.7888,-8.0059,0;1.7146,-4.8232,0;2.969,-4.017,0;-6.1855,-6.5685,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.7757,-7.3492,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;-5.5659,-4.6993,0;-6.5437,-4.9087,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-1.2683,-3.8454,0;-.6894,-4.4895,0;-.5555,-10.557,0;-1.5067,-10.2484,0;-7.7193,-7.7425,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-5.8931,-3.491,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5192832_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192832_p7.sdf