CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197627_p7 (2540507)

Formula C₁₈H₂₈N₇O₅

MW 422.46

InChIKey OKZVKHOUCHFMBQ-KEGDKTAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.05

logP -3.011

PSA 188.69

MR 107.745

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.13662

PM7_Total_Energy_ev -5360.25164

PM7_Electronic_Energy_ev -47982.03889

PM7_Dipole_Debye 22.39484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -3.232

PM7_COSMO_Area_square_ang 401.72

PM7_COSMO_Volue_cubic_ang 486.63

PM7_Electron_Affinity_ev 3.232

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -7.115

PM7_Electronigativity_ev 7.115

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 6.518571336595416

OPENEYE_Name (2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(cyclopropylmethyl)ammonio]-2-azaniumyl-butanoate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CC4CC4)CCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC1CC1)[NH3+]

InChI 1/C18H27N7O5/c19-10(18(28)29)3-4-24(5-9-1-2-9)6-11-13(26)14(27)17(30-11)25-8-23-12-15(20)21-7-22-16(12)25/h7-11,13-14,17,26-27H,1-6,19H2,(H,28,29)(H2,20,21,22)/p+1/fC18H28N7O5/h19,24H,20H2/q+1

InChI_3D 1S/C18H27N7O5/c19-10(18(28)29)3-4-24(5-9-1-2-9)6-11-13(26)14(27)17(30-11)25-8-23-12-15(20)21-7-22-16(12)25/h7-11,13-14,17,26-27H,1-6,19H2,(H,28,29)(H2,20,21,22)/p+2/t10-,11+,13+,14+,17+/m0/s1

AuxInfo 1/1/N:7,8,16,17,14,15,1,2,9,18,12,3,10,11,5,4,13,6,24,23,20,19,21,25,22,29,30,26,28,27/E:(1,2)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7s8;;s10;s10;s11;s9;s12;;s16;s6s16;d1s4;s1d5;d2s3;s2s4s13;s5;s18;s14s15s17;d6;s12s13;s6;s10;s11;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;s24;s29;s30;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.6736,-9.1429,0;-2.274,-4.757,0;-3.2012,-5.1316,0;-2.4123,-5.7493,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3782,-4.2679,0;-1.7743,-4.7391,0;-3.573,-5.4659,0;-3.466,-4.7075,0;-2.6472,-6.1907,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.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;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5197627_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p7.sdf

Formula	C₁₈H₂₈N₇O₅
MW	422.46
InChIKey	OKZVKHOUCHFMBQ-KEGDKTAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.05
logP	-3.011
PSA	188.69
MR	107.745
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.13662
PM7_Total_Energy_ev	-5360.25164
PM7_Electronic_Energy_ev	-47982.03889
PM7_Dipole_Debye	22.39484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-3.232
PM7_COSMO_Area_square_ang	401.72
PM7_COSMO_Volue_cubic_ang	486.63
PM7_Electron_Affinity_ev	3.232
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-7.115
PM7_Electronigativity_ev	7.115
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	6.518571336595416
OPENEYE_Name	(2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(cyclopropylmethyl)ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CC4CC4)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC1CC1)[NH3+]
InChI	1/C18H27N7O5/c19-10(18(28)29)3-4-24(5-9-1-2-9)6-11-13(26)14(27)17(30-11)25-8-23-12-15(20)21-7-22-16(12)25/h7-11,13-14,17,26-27H,1-6,19H2,(H,28,29)(H2,20,21,22)/p+1/fC18H28N7O5/h19,24H,20H2/q+1
InChI_3D	1S/C18H27N7O5/c19-10(18(28)29)3-4-24(5-9-1-2-9)6-11-13(26)14(27)17(30-11)25-8-23-12-15(20)21-7-22-16(12)25/h7-11,13-14,17,26-27H,1-6,19H2,(H,28,29)(H2,20,21,22)/p+2/t10-,11+,13+,14+,17+/m0/s1
AuxInfo	1/1/N:7,8,16,17,14,15,1,2,9,18,12,3,10,11,5,4,13,6,24,23,20,19,21,25,22,29,30,26,28,27/E:(1,2)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7s8;;s10;s10;s11;s9;s12;;s16;s6s16;d1s4;s1d5;d2s3;s2s4s13;s5;s18;s14s15s17;d6;s12s13;s6;s10;s11;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;s24;s29;s30;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.6736,-9.1429,0;-2.274,-4.757,0;-3.2012,-5.1316,0;-2.4123,-5.7493,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3782,-4.2679,0;-1.7743,-4.7391,0;-3.573,-5.4659,0;-3.466,-4.7075,0;-2.6472,-6.1907,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.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;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5197627_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p7.sdf