CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01910_p7 (2146)

Formula C₁₅H₂₄N₇O₅

MW 382.4

InChIKey LMXOHSDXUQEUSF-OXOVFYEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.58

logP -2.9152

PSA 211.89

MR 95.249

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.73351

PM7_Total_Energy_ev -4938.90677

PM7_Electronic_Energy_ev -44965.58798

PM7_Dipole_Debye 15.95847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.502

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 311.38

PM7_COSMO_Volue_cubic_ang 422.11

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 12.502

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -8.1865

PM7_Electronigativity_ev 8.1865

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 7.764891930251419

OPENEYE_Name (2~{S},5~{S})-6-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,5-bis(azaniumyl)hexanoate

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

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

InChI 1/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+1/fC15H24N7O5/h16-17H,18H2/q+1

InChI_3D 1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+2/t6-,7-,8+,10+,11+,14+/m0/s1

AuxInfo 1/1/N:13,12,11,1,2,15,14,9,3,7,8,5,4,10,6,22,21,20,17,16,18,19,26,27,23,25,24/E:(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s12;s6s12;s11s13;d1s4;s1d5;d2s3;s2s4s10;s5;s14;s15;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s21;s21;s22;s22;s26;s27;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;8.9571,-5.6893,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.1341,-4.1453,0;7.5602,-5.9099,0;6.7515,-5.3217,0;8.3689,-6.4981,0;5.9428,-4.7335,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.1776,-7.0863,0;5.3546,-5.5422,0;8.5508,-4.7756,0;3.0528,-2.3694,0;9.9516,-5.7944,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.2661,-6.3142,0;7.8543,-5.5055,0;7.0456,-4.9173,0;6.4574,-5.726,0;8.0748,-6.9024,0;6.2369,-4.3291,0;-.433,1.25,0;.433,1.25,0;8.8835,-7.4906,0;9.4717,-6.6819,0;4.9502,-5.2481,0;5.7589,-5.8363,0;3.0134,-6.0185,0;.241,-4.2073,0;9.582,-7.3804,0;5.0605,-5.9465,0;

Duplicates DB01910_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p7.sdf

Formula	C₁₅H₂₄N₇O₅
MW	382.4
InChIKey	LMXOHSDXUQEUSF-OXOVFYEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.58
logP	-2.9152
PSA	211.89
MR	95.249
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.73351
PM7_Total_Energy_ev	-4938.90677
PM7_Electronic_Energy_ev	-44965.58798
PM7_Dipole_Debye	15.95847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.502
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	311.38
PM7_COSMO_Volue_cubic_ang	422.11
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	12.502
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-8.1865
PM7_Electronigativity_ev	8.1865
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	7.764891930251419
OPENEYE_Name	(2~{S},5~{S})-6-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,5-bis(azaniumyl)hexanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CC(CCC(C(=O)[O-])[NH3+])[NH3+])O)O
Canonical_SMILES	OC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+])[NH3+]
InChI	1/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+1/fC15H24N7O5/h16-17H,18H2/q+1
InChI_3D	1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+2/t6-,7-,8+,10+,11+,14+/m0/s1
AuxInfo	1/1/N:13,12,11,1,2,15,14,9,3,7,8,5,4,10,6,22,21,20,17,16,18,19,26,27,23,25,24/E:(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s12;s6s12;s11s13;d1s4;s1d5;d2s3;s2s4s10;s5;s14;s15;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s21;s21;s22;s22;s26;s27;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;8.9571,-5.6893,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.1341,-4.1453,0;7.5602,-5.9099,0;6.7515,-5.3217,0;8.3689,-6.4981,0;5.9428,-4.7335,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.1776,-7.0863,0;5.3546,-5.5422,0;8.5508,-4.7756,0;3.0528,-2.3694,0;9.9516,-5.7944,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.2661,-6.3142,0;7.8543,-5.5055,0;7.0456,-4.9173,0;6.4574,-5.726,0;8.0748,-6.9024,0;6.2369,-4.3291,0;-.433,1.25,0;.433,1.25,0;8.8835,-7.4906,0;9.4717,-6.6819,0;4.9502,-5.2481,0;5.7589,-5.8363,0;3.0134,-6.0185,0;.241,-4.2073,0;9.582,-7.3804,0;5.0605,-5.9465,0;
Duplicates	DB01910_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p7.sdf