CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07116 (6481)

Formula C₁₄H₁₈NO₆P

MW 327.27

InChIKey UXXYPWCUINVUHL-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.7074

PSA 110.96

MR 79.5989

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.17703

PM7_Total_Energy_ev -4098.81007

PM7_Electronic_Energy_ev -28832.48729

PM7_Dipole_Debye 4.31081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 314.68

PM7_COSMO_Volue_cubic_ang 358.6

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.272463089136142

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-hydroxy-5-(4-methylindol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1cc(c2ccn(c2c1)C3CC(C(O3)COP(=O)(O)O)O)C

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1cccc2C

InChI 1/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,9,14,7,6,8,10,11,12,15,18,16,19,20,21,17,22/E:(17,18,19)/F:13,1,2,3,4,5,9,14,7,6,8,10,11,12,15,18,19,20,16,21,17,22/E:(17,18)/rA:40cCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;s9;s10;s9;s7;s11;s5s8s12;;s11s12;s10;;;s14;d16s19s20s21;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s18;s19;s20;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;4.1472,2.5727,0;4.8169,3.3174,0;4.3177,4.1857,0;3.2346,2.9813,0;.8671,-2.2478,0;3.7777,5.8503,0;2.6938,1.3169,0;2.8519,8.7038,0;3.3351,3.9766,0;6.2337,4.3446,0;4.1117,8.0612,0;2.2093,7.4441,0;3.4691,6.8015,0;3.1605,7.7526,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;4.5517,2.2787,0;3.8967,2.14,0;5.1514,2.9457,0;4.7747,4.3885,0;2.7453,3.0842,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;3.3021,5.696,0;4.2533,6.0045,0;6.6903,4.1408,0;4.2159,8.5503,0;2.1051,6.955,0;

Duplicates DB07116

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07116.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07116.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07116.sdf

Formula	C₁₄H₁₈NO₆P
MW	327.27
InChIKey	UXXYPWCUINVUHL-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.7074
PSA	110.96
MR	79.5989
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.17703
PM7_Total_Energy_ev	-4098.81007
PM7_Electronic_Energy_ev	-28832.48729
PM7_Dipole_Debye	4.31081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	314.68
PM7_COSMO_Volue_cubic_ang	358.6
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.272463089136142
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-(4-methylindol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cc(c2ccn(c2c1)C3CC(C(O3)COP(=O)(O)O)O)C
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1cccc2C
InChI	1/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,9,14,7,6,8,10,11,12,15,18,16,19,20,21,17,22/E:(17,18,19)/F:13,1,2,3,4,5,9,14,7,6,8,10,11,12,15,18,19,20,16,21,17,22/E:(17,18)/rA:40cCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;s9;s10;s9;s7;s11;s5s8s12;;s11s12;s10;;;s14;d16s19s20s21;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s18;s19;s20;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;4.1472,2.5727,0;4.8169,3.3174,0;4.3177,4.1857,0;3.2346,2.9813,0;.8671,-2.2478,0;3.7777,5.8503,0;2.6938,1.3169,0;2.8519,8.7038,0;3.3351,3.9766,0;6.2337,4.3446,0;4.1117,8.0612,0;2.2093,7.4441,0;3.4691,6.8015,0;3.1605,7.7526,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;4.5517,2.2787,0;3.8967,2.14,0;5.1514,2.9457,0;4.7747,4.3885,0;2.7453,3.0842,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;3.3021,5.696,0;4.2533,6.0045,0;6.6903,4.1408,0;4.2159,8.5503,0;2.1051,6.955,0;
Duplicates	DB07116
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07116.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07116.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07116.sdf