CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17911_s0 (6710)

Formula C₁₄H₂₆NO₁₄P

MW 463.33

InChIKey RNXZNQBQPLWVFU-RDSPAREYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.33

logP -4.7455

PSA 254.74

MR 90.4836

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -680.05249

PM7_Total_Energy_ev -6569.86981

PM7_Electronic_Energy_ev -58265.7302

PM7_Dipole_Debye 3.91628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 362.38

PM7_COSMO_Volue_cubic_ang 479.38

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 8.802

PM7_Global_Hardness_ev 4.401

PM7_Global_Softness_ev 0.22722108611679165

PM7_Chemical_Potential_ev -5.493

PM7_Electronigativity_ev 5.493

PM7_Back_Donation_Energy_ev -1.10025

PM7_Electrophilicity_ev 3.427976482617587

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl hydrogen phosphate

SMILES C(=O)(C)NC1C(C(C(OC1OP(=O)(O)OCC2C(C(C(C(O2)O)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[P@@](=O)(OC[C@H]2O[C@H](O)[C@H]([C@H]([C@@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C14H26NO14P/c1-4(17)15-7-10(20)8(18)5(2-16)28-14(7)29-30(24,25)26-3-6-9(19)11(21)12(22)13(23)27-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)(H,24,25)/f/h15,24H

InChI_3D 1S/C14H26NO14P/c1-4(17)15-7-10(20)8(18)5(2-16)28-14(7)29-30(24,25)26-3-6-9(19)11(21)12(22)13(23)27-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)(H,24,25)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1

AuxInfo 1/1/N:12,13,14,1,8,9,2,5,6,3,4,7,11,10,15,26,16,22,23,20,21,24,25,17,27,29,19,18,28,30/E:(24,25)/F:12,13,14,1,8,9,2,5,6,3,4,7,11,10,15,26,16,22,23,20,21,24,25,27,17,29,19,18,28,30/rA:56cCCCCCCCCCCCCCCNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s5;s6;s2;s7;s1;s8;s9;s1s2;d1;;s8s10;s9s11;s3;s4;s5;s6;s7;s11;s13;;s10;s14;d17s27s28s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;-4.085,6.4749,0;.8675,.4975,0;-3.3184,5.8329,0;-5.0264,6.1375,0;.8675,1.5027,0;-3.4949,4.8433,0;-.8675,1.5027,0;-5.2029,5.1479,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1876,3.1205,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-2.6608,.1671,0;0,2.0104,0;-4.438,4.4958,0;1.1236,-1.3417,0;-4.9556,7.9931,0;2.5912,.7997,0;-2.4433,7.3484,0;-6.7764,6.1426,0;-5.708,4.2849,0;1.8182,4.0831,0;-3.8209,.9759,0;-1.852,1.3271,0;-3.012,2.136,0;-2.8364,1.1515,0;-1.36,.5838,0;-.321,-.3833,0;-3.7017,6.796,0;1.0376,.0273,0;-2.8487,5.6614,0;-5.1113,6.6302,0;1.3597,1.4149,0;-2.9949,4.8433,0;-1.0404,1.9719,0;-5.6721,5.3208,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-4.7043,8.4253,0;2.9122,.4164,0;-1.9433,7.3484,0;-7.0251,6.5764,0;-5.4606,3.8504,0;1.4983,4.4674,0;-3.991,.5058,0;

Duplicates ChEBI17911_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17911_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17911_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17911_s0.sdf

Formula	C₁₄H₂₆NO₁₄P
MW	463.33
InChIKey	RNXZNQBQPLWVFU-RDSPAREYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.33
logP	-4.7455
PSA	254.74
MR	90.4836
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-680.05249
PM7_Total_Energy_ev	-6569.86981
PM7_Electronic_Energy_ev	-58265.7302
PM7_Dipole_Debye	3.91628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	362.38
PM7_COSMO_Volue_cubic_ang	479.38
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	8.802
PM7_Global_Hardness_ev	4.401
PM7_Global_Softness_ev	0.22722108611679165
PM7_Chemical_Potential_ev	-5.493
PM7_Electronigativity_ev	5.493
PM7_Back_Donation_Energy_ev	-1.10025
PM7_Electrophilicity_ev	3.427976482617587
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl hydrogen phosphate
SMILES	C(=O)(C)NC1C(C(C(OC1OP(=O)(O)OCC2C(C(C(C(O2)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[P@@](=O)(OC[C@H]2O[C@H](O)[C@H]([C@H]([C@@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C14H26NO14P/c1-4(17)15-7-10(20)8(18)5(2-16)28-14(7)29-30(24,25)26-3-6-9(19)11(21)12(22)13(23)27-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)(H,24,25)/f/h15,24H
InChI_3D	1S/C14H26NO14P/c1-4(17)15-7-10(20)8(18)5(2-16)28-14(7)29-30(24,25)26-3-6-9(19)11(21)12(22)13(23)27-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)(H,24,25)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1
AuxInfo	1/1/N:12,13,14,1,8,9,2,5,6,3,4,7,11,10,15,26,16,22,23,20,21,24,25,17,27,29,19,18,28,30/E:(24,25)/F:12,13,14,1,8,9,2,5,6,3,4,7,11,10,15,26,16,22,23,20,21,24,25,27,17,29,19,18,28,30/rA:56cCCCCCCCCCCCCCCNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s5;s6;s2;s7;s1;s8;s9;s1s2;d1;;s8s10;s9s11;s3;s4;s5;s6;s7;s11;s13;;s10;s14;d17s27s28s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;-4.085,6.4749,0;.8675,.4975,0;-3.3184,5.8329,0;-5.0264,6.1375,0;.8675,1.5027,0;-3.4949,4.8433,0;-.8675,1.5027,0;-5.2029,5.1479,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1876,3.1205,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-2.6608,.1671,0;0,2.0104,0;-4.438,4.4958,0;1.1236,-1.3417,0;-4.9556,7.9931,0;2.5912,.7997,0;-2.4433,7.3484,0;-6.7764,6.1426,0;-5.708,4.2849,0;1.8182,4.0831,0;-3.8209,.9759,0;-1.852,1.3271,0;-3.012,2.136,0;-2.8364,1.1515,0;-1.36,.5838,0;-.321,-.3833,0;-3.7017,6.796,0;1.0376,.0273,0;-2.8487,5.6614,0;-5.1113,6.6302,0;1.3597,1.4149,0;-2.9949,4.8433,0;-1.0404,1.9719,0;-5.6721,5.3208,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-4.7043,8.4253,0;2.9122,.4164,0;-1.9433,7.3484,0;-7.0251,6.5764,0;-5.4606,3.8504,0;1.4983,4.4674,0;-3.991,.5058,0;
Duplicates	ChEBI17911_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17911_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17911_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17911_s0.sdf