CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03161 (3436)

Formula C₁₅H₂₄N₂O₁₅P₂

MW 534.31

InChIKey AJUADKZRQSBUAK-NINIVODNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 17

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.89

logP -2.817

PSA 276.15

MR 106.308

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -746.298

PM7_Total_Energy_ev -7325.4533

PM7_Electronic_Energy_ev -65253.63549

PM7_Dipole_Debye 3.70523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -2.052

PM7_COSMO_Area_square_ang 403.07

PM7_COSMO_Volue_cubic_ang 546

PM7_Electron_Affinity_ev 2.052

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -5.82

PM7_Electronigativity_ev 5.82

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 4.494745222929937

OPENEYE_Name [hydroxy-[[(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] [(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl] hydrogen phosphate

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(CO3)O)O)O)O)C

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O

InChI 1/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/f/h16,24,26H

InChI_3D 1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10+,11-,12+,14+/m0/s1

AuxInfo 1/1/N:14,5,1,6,15,2,7,8,11,12,9,10,3,13,4,16,17,24,25,26,27,18,19,21,29,20,28,22,31,23,30,32,34,33/E:(24,25)(26,27)/F:14,5,1,6,15,2,7,8,11,12,9,10,3,13,4,16,17,24,25,26,27,18,19,29,21,28,20,22,31,23,30,32,34,33/rA:58cCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;s8;s9;s7;s5;s10;s2;s11;s3s4;s1s4s12;d3;d4;;;s6s13;s11s12;s7;s8;s9;s10;;;s13;s15;;d20s28s30s32;d21s29s31s32;s1;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s24;s25;s26;s27;s28;s29;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;-7.8474,3.3097,0;.2126,3.9918,0;-8.4924,2.5388,0;-8.1463,1.6006,0;-7.1617,1.4255,0;-.5342,3.3245,0;.8674,2.5126,0;-6.5167,2.1964,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.28,4.0594,0;-3.2886,.5903,0;-6.8563,3.1425,0;-.1273,2.406,0;-1.0843,5.1667,0;-10.005,1.6587,0;-8.1455,-.1494,0;-5.6458,.5512,0;-3.9149,3.69,0;-4.6537,.9597,0;-5.6494,2.6943,0;-2.9192,1.9554,0;-4.2843,2.3248,0;-4.7822,3.1921,0;-3.7865,1.4576,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;-8.2813,3.5583,0;-7.6789,3.7805,0;.5074,4.3957,0;-8.8147,2.921,0;-8.6385,1.5125,0;-7.333,.9557,0;-.8268,3.7299,0;1.3646,2.4593,0;-6.1955,1.8132,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-10.4389,1.9072,0;-8.5784,-.3997,0;-5.6455,.0512,0;-3.9137,4.19,0;-4.655,.4597,0;

Duplicates DB03161

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03161.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03161.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03161.sdf

Formula	C₁₅H₂₄N₂O₁₅P₂
MW	534.31
InChIKey	AJUADKZRQSBUAK-NINIVODNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	17
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.89
logP	-2.817
PSA	276.15
MR	106.308
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-746.298
PM7_Total_Energy_ev	-7325.4533
PM7_Electronic_Energy_ev	-65253.63549
PM7_Dipole_Debye	3.70523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-2.052
PM7_COSMO_Area_square_ang	403.07
PM7_COSMO_Volue_cubic_ang	546
PM7_Electron_Affinity_ev	2.052
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-5.82
PM7_Electronigativity_ev	5.82
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	4.494745222929937
OPENEYE_Name	[hydroxy-[[(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] [(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl] hydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(CO3)O)O)O)O)C
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/f/h16,24,26H
InChI_3D	1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10+,11-,12+,14+/m0/s1
AuxInfo	1/1/N:14,5,1,6,15,2,7,8,11,12,9,10,3,13,4,16,17,24,25,26,27,18,19,21,29,20,28,22,31,23,30,32,34,33/E:(24,25)(26,27)/F:14,5,1,6,15,2,7,8,11,12,9,10,3,13,4,16,17,24,25,26,27,18,19,29,21,28,20,22,31,23,30,32,34,33/rA:58cCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;s8;s9;s7;s5;s10;s2;s11;s3s4;s1s4s12;d3;d4;;;s6s13;s11s12;s7;s8;s9;s10;;;s13;s15;;d20s28s30s32;d21s29s31s32;s1;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s24;s25;s26;s27;s28;s29;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;-7.8474,3.3097,0;.2126,3.9918,0;-8.4924,2.5388,0;-8.1463,1.6006,0;-7.1617,1.4255,0;-.5342,3.3245,0;.8674,2.5126,0;-6.5167,2.1964,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.28,4.0594,0;-3.2886,.5903,0;-6.8563,3.1425,0;-.1273,2.406,0;-1.0843,5.1667,0;-10.005,1.6587,0;-8.1455,-.1494,0;-5.6458,.5512,0;-3.9149,3.69,0;-4.6537,.9597,0;-5.6494,2.6943,0;-2.9192,1.9554,0;-4.2843,2.3248,0;-4.7822,3.1921,0;-3.7865,1.4576,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;-8.2813,3.5583,0;-7.6789,3.7805,0;.5074,4.3957,0;-8.8147,2.921,0;-8.6385,1.5125,0;-7.333,.9557,0;-.8268,3.7299,0;1.3646,2.4593,0;-6.1955,1.8132,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-10.4389,1.9072,0;-8.5784,-.3997,0;-5.6455,.0512,0;-3.9137,4.19,0;-4.655,.4597,0;
Duplicates	DB03161
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03161.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03161.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03161.sdf