CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01910_p0 (2145)

Formula C₁₅H₂₃N₇O₅

MW 381.39

InChIKey LMXOHSDXUQEUSF-XMFLYJPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.29

logP -0.081

PSA 208.65

MR 92.7336

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.2137

PM7_Total_Energy_ev -4932.37017

PM7_Electronic_Energy_ev -39607.61609

PM7_Dipole_Debye 5.05872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 374.79

PM7_COSMO_Volue_cubic_ang 431.31

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.8256785880708293

OPENEYE_Name (2~{S},5~{S})-2,5-diamino-6-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]hexanoic acid

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

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

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)/f/h25H,18H2

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)/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:13,12,11,1,2,15,14,9,3,7,8,5,4,10,6,22,21,20,17,16,18,19,26,27,25,23,24/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.3696,-1.8218,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;-1.6392,-3.417,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.5538,-2.5949,0;-1.8447,-4.3957,0;-3.4193,-1.5105,0;1.1523,-2.9869,0;-5.1144,-1.1545,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-4.6779,-3.2898,0;-1.5364,-2.9277,0;-.433,1.25,0;.433,1.25,0;-5.8874,-2.9673,0;-5.7094,-2.1198,0;-1.4723,-4.7293,0;-2.3198,-4.5513,0;-5.0116,-.6652,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB01910_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p0.sdf

Formula	C₁₅H₂₃N₇O₅
MW	381.39
InChIKey	LMXOHSDXUQEUSF-XMFLYJPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.29
logP	-0.081
PSA	208.65
MR	92.7336
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.2137
PM7_Total_Energy_ev	-4932.37017
PM7_Electronic_Energy_ev	-39607.61609
PM7_Dipole_Debye	5.05872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	374.79
PM7_COSMO_Volue_cubic_ang	431.31
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.8256785880708293
OPENEYE_Name	(2~{S},5~{S})-2,5-diamino-6-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]hexanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O
Canonical_SMILES	N[C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
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)/f/h25H,18H2
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)/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:13,12,11,1,2,15,14,9,3,7,8,5,4,10,6,22,21,20,17,16,18,19,26,27,25,23,24/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.3696,-1.8218,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;-1.6392,-3.417,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.5538,-2.5949,0;-1.8447,-4.3957,0;-3.4193,-1.5105,0;1.1523,-2.9869,0;-5.1144,-1.1545,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-4.6779,-3.2898,0;-1.5364,-2.9277,0;-.433,1.25,0;.433,1.25,0;-5.8874,-2.9673,0;-5.7094,-2.1198,0;-1.4723,-4.7293,0;-2.3198,-4.5513,0;-5.0116,-.6652,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB01910_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01910_p0.sdf