CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190271_p0 (104363)

Formula C₁₃H₂₄NO₁₁P

MW 401.31

InChIKey JBYXEZRFRSOZOE-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.45

logP -4.051

PSA 219.21

MR 82.8326

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.57908

PM7_Total_Energy_ev -5533.47959

PM7_Electronic_Energy_ev -41732.51493

PM7_Dipole_Debye 8.58081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 365.09

PM7_COSMO_Volue_cubic_ang 425.35

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.854

PM7_Global_Hardness_ev 4.927

PM7_Global_Softness_ev 0.20296326364927947

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.23175

PM7_Electrophilicity_ev 2.519818246397402

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]methyl dihydrogen phosphate

SMILES C1=C(C(C(C(C1NC2COC(C(C2O)O)COP(=O)(O)O)O)O)O)CO

Canonical_SMILES OCC1=C[C@H](N[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1

AuxInfo 1/1/N:1,12,3,13,2,4,6,11,5,7,9,10,8,14,22,17,18,20,21,19,15,23,24,16,25,26/E:(21,22,23)/F:1,12,3,13,2,4,6,11,5,7,9,10,8,14,22,17,18,20,21,19,23,24,15,16,25,26/E:(21,22)/rA:50cCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;;s3s11;s5;s7;s8;s9;s10;s12;;;s13;d15s23s24s25;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-.8675,1.5027,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;.8675,.4975,0;.8675,1.5027,0;-6.5387,-1.7456,0;1.4725,3.1448,0;-1.4629,-1.1481,0;2.5096,5.9598,0;0,2.0104,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.5235,-1.5715,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-4.3426,-.8158,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;2.9122,.4164,0;-7.6942,-1.1015,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates ChEBI190271_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p0.sdf

Formula	C₁₃H₂₄NO₁₁P
MW	401.31
InChIKey	JBYXEZRFRSOZOE-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.45
logP	-4.051
PSA	219.21
MR	82.8326
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.57908
PM7_Total_Energy_ev	-5533.47959
PM7_Electronic_Energy_ev	-41732.51493
PM7_Dipole_Debye	8.58081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	365.09
PM7_COSMO_Volue_cubic_ang	425.35
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.854
PM7_Global_Hardness_ev	4.927
PM7_Global_Softness_ev	0.20296326364927947
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.23175
PM7_Electrophilicity_ev	2.519818246397402
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C1=C(C(C(C(C1NC2COC(C(C2O)O)COP(=O)(O)O)O)O)O)CO
Canonical_SMILES	OCC1=C[C@H](N[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1
AuxInfo	1/1/N:1,12,3,13,2,4,6,11,5,7,9,10,8,14,22,17,18,20,21,19,15,23,24,16,25,26/E:(21,22,23)/F:1,12,3,13,2,4,6,11,5,7,9,10,8,14,22,17,18,20,21,19,23,24,15,16,25,26/E:(21,22)/rA:50cCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;;s3s11;s5;s7;s8;s9;s10;s12;;;s13;d15s23s24s25;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-.8675,1.5027,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;.8675,.4975,0;.8675,1.5027,0;-6.5387,-1.7456,0;1.4725,3.1448,0;-1.4629,-1.1481,0;2.5096,5.9598,0;0,2.0104,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.5235,-1.5715,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-4.3426,-.8158,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;2.9122,.4164,0;-7.6942,-1.1015,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	ChEBI190271_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p0.sdf