CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197627_p0 (2540506)

Formula C₁₈H₂₇N₇O₅

MW 421.46

InChIKey OKZVKHOUCHFMBQ-FHOKYBBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.76

logP -0.1768

PSA 185.87

MR 105.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.70122

PM7_Total_Energy_ev -5353.51993

PM7_Electronic_Energy_ev -47283.08608

PM7_Dipole_Debye 6.54214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 397.51

PM7_COSMO_Volue_cubic_ang 490.57

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.7517343822843823

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CC4CC4)CCC(C(=O)O)N)O)O

Canonical_SMILES OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC1CC1)N

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)/f/h28H,20H2

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)/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:7,8,16,17,14,15,1,2,9,18,12,3,10,11,5,4,13,6,24,23,20,19,21,25,22,29,30,28,26,27/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.8812,-9.5694,0;-2.8626,-6.2423,0;-3.4782,-7.0304,0;-2.4862,-7.1708,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.1973,-5.8709,0;-2.4388,-5.9771,0;-3.6331,-7.5058,0;-3.9196,-6.7955,0;-2.4689,-7.6706,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5197627_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p0.sdf

Formula	C₁₈H₂₇N₇O₅
MW	421.46
InChIKey	OKZVKHOUCHFMBQ-FHOKYBBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.76
logP	-0.1768
PSA	185.87
MR	105.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.70122
PM7_Total_Energy_ev	-5353.51993
PM7_Electronic_Energy_ev	-47283.08608
PM7_Dipole_Debye	6.54214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	397.51
PM7_COSMO_Volue_cubic_ang	490.57
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.7517343822843823
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(cyclopropylmethyl)amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CC4CC4)CCC(C(=O)O)N)O)O
Canonical_SMILES	OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC1CC1)N
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)/f/h28H,20H2
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)/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:7,8,16,17,14,15,1,2,9,18,12,3,10,11,5,4,13,6,24,23,20,19,21,25,22,29,30,28,26,27/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.8812,-9.5694,0;-2.8626,-6.2423,0;-3.4782,-7.0304,0;-2.4862,-7.1708,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.1973,-5.8709,0;-2.4388,-5.9771,0;-3.6331,-7.5058,0;-3.9196,-6.7955,0;-2.4689,-7.6706,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5197627_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197627_p0.sdf