CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02510_p0 (2787)

Formula C₁₅H₂₁N₇O₇S

MW 443.43

InChIKey LKVJEMXWEODCAY-XASBVYBZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -3.16

logP -0.461

PSA 212.19

MR 103.2

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.12127

PM7_Total_Energy_ev -5672.24671

PM7_Electronic_Energy_ev -49927.90881

PM7_Dipole_Debye 6.46915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 364.44

PM7_COSMO_Volue_cubic_ang 465

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 3.2524523477452347

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[(2~{S})-pyrrolidine-2-carbonyl]sulfamate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NC(=O)C4CCCN4)O)O

Canonical_SMILES O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/f/h21H,16H2

InChI_3D 1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1

AuxInfo 1/1/N:7,8,9,15,1,2,10,13,3,11,12,5,4,6,14,21,20,17,16,18,22,19,27,28,23,24,25,29,26,30/E:(26,27)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s6s8;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s9s10;s5;s6;d6;;;s13s14;s11;s12;s15;s22d24d25s29;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s20;s21;s21;s22;s27;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;7.8837,.1956,0;10.0382,1.5928,0;9.0589,1.8024,0;10.1386,.5979,0;8.5547,.937,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;9.2256,.1892,0;0,1,0;6.9061,.406,0;8.1903,-.7563,0;5.4937,.3355,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;10.0916,2.0899,0;10.5382,1.5912,0;8.6027,2.0072,0;9.2145,2.2776,0;10.6279,.7008,0;10.2931,.1224,0;8.1512,1.2322,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;9.1216,-.2999,0;-.433,1.25,0;.433,1.25,0;6.7528,.8819,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates DB02510_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02510_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02510_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02510_p0.sdf

Formula	C₁₅H₂₁N₇O₇S
MW	443.43
InChIKey	LKVJEMXWEODCAY-XASBVYBZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-3.16
logP	-0.461
PSA	212.19
MR	103.2
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.12127
PM7_Total_Energy_ev	-5672.24671
PM7_Electronic_Energy_ev	-49927.90881
PM7_Dipole_Debye	6.46915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	364.44
PM7_COSMO_Volue_cubic_ang	465
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	3.2524523477452347
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[(2~{S})-pyrrolidine-2-carbonyl]sulfamate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NC(=O)C4CCCN4)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/f/h21H,16H2
InChI_3D	1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1
AuxInfo	1/1/N:7,8,9,15,1,2,10,13,3,11,12,5,4,6,14,21,20,17,16,18,22,19,27,28,23,24,25,29,26,30/E:(26,27)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s6s8;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s9s10;s5;s6;d6;;;s13s14;s11;s12;s15;s22d24d25s29;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s20;s21;s21;s22;s27;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;7.8837,.1956,0;10.0382,1.5928,0;9.0589,1.8024,0;10.1386,.5979,0;8.5547,.937,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;9.2256,.1892,0;0,1,0;6.9061,.406,0;8.1903,-.7563,0;5.4937,.3355,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;10.0916,2.0899,0;10.5382,1.5912,0;8.6027,2.0072,0;9.2145,2.2776,0;10.6279,.7008,0;10.2931,.1224,0;8.1512,1.2322,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;9.1216,-.2999,0;-.433,1.25,0;.433,1.25,0;6.7528,.8819,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	DB02510_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02510_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02510_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02510_p0.sdf