CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03458_p7 (3740)

Formula C₁₅H₂₄N₇O₅

MW 382.4

InChIKey JISVTSUBJCPLSV-AWIIDSFNNA-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 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 -4.82

logP -3.7912

PSA 188.69

MR 95.4376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.03412

PM7_Total_Energy_ev -4938.09779

PM7_Electronic_Energy_ev -40072.60734

PM7_Dipole_Debye 2.0986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -3.953

PM7_COSMO_Area_square_ang 376

PM7_COSMO_Volue_cubic_ang 436

PM7_Electron_Affinity_ev 3.953

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -7.707

PM7_Electronigativity_ev 7.707

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 7.911274507192328

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-methyl-ammonio]-2-azaniumyl-butanoate

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

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

InChI 1/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/p+1/fC15H24N7O5/h16,21H,17H2/q+1

InChI_3D 1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/p+2/t7-,8+,10+,11+,14+/m0/s1

AuxInfo 1/1/N:11,13,14,12,1,2,15,9,3,7,8,5,4,10,6,21,20,17,16,18,22,19,26,27,23,25,24/E:(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;;s13;s6s13;d1s4;s1d5;d2s3;s2s4s10;s5;s15;s11s12s14;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s20;s21;s21;s26;s27;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;7.7807,-7.3068,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.3546,-5.5422,0;5.1341,-4.1453,0;7.5602,-5.9099,0;6.7515,-5.3217,0;8.3689,-6.4981,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.1776,-7.0863,0;5.9428,-4.7335,0;6.7862,-7.2017,0;3.0528,-2.3694,0;8.187,-8.2205,0;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;5.7589,-5.8363,0;4.9502,-5.2481,0;5.0605,-5.9465,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.8543,-5.5055,0;7.2661,-6.3142,0;6.4574,-5.726,0;7.0456,-4.9173,0;8.663,-6.0937,0;-.433,1.25,0;.433,1.25,0;9.4717,-6.6819,0;8.8835,-7.4906,0;3.0134,-6.0185,0;.241,-4.2073,0;9.582,-7.3804,0;6.2369,-4.3291,0;

Duplicates DB03458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p7.sdf

Formula	C₁₅H₂₄N₇O₅
MW	382.4
InChIKey	JISVTSUBJCPLSV-AWIIDSFNNA-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	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	-4.82
logP	-3.7912
PSA	188.69
MR	95.4376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.03412
PM7_Total_Energy_ev	-4938.09779
PM7_Electronic_Energy_ev	-40072.60734
PM7_Dipole_Debye	2.0986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-3.953
PM7_COSMO_Area_square_ang	376
PM7_COSMO_Volue_cubic_ang	436
PM7_Electron_Affinity_ev	3.953
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-7.707
PM7_Electronigativity_ev	7.707
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	7.911274507192328
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-methyl-ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](C)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	C[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/p+1/fC15H24N7O5/h16,21H,17H2/q+1
InChI_3D	1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/p+2/t7-,8+,10+,11+,14+/m0/s1
AuxInfo	1/1/N:11,13,14,12,1,2,15,9,3,7,8,5,4,10,6,21,20,17,16,18,22,19,26,27,23,25,24/E:(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;;s13;s6s13;d1s4;s1d5;d2s3;s2s4s10;s5;s15;s11s12s14;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s20;s21;s21;s26;s27;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;7.7807,-7.3068,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.3546,-5.5422,0;5.1341,-4.1453,0;7.5602,-5.9099,0;6.7515,-5.3217,0;8.3689,-6.4981,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.1776,-7.0863,0;5.9428,-4.7335,0;6.7862,-7.2017,0;3.0528,-2.3694,0;8.187,-8.2205,0;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;5.7589,-5.8363,0;4.9502,-5.2481,0;5.0605,-5.9465,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.8543,-5.5055,0;7.2661,-6.3142,0;6.4574,-5.726,0;7.0456,-4.9173,0;8.663,-6.0937,0;-.433,1.25,0;.433,1.25,0;9.4717,-6.6819,0;8.8835,-7.4906,0;3.0134,-6.0185,0;.241,-4.2073,0;9.582,-7.3804,0;6.2369,-4.3291,0;
Duplicates	DB03458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p7.sdf