CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21977_s0_p7 (7378)

Formula C₁₁H₂₀N₂O₁₁P

MW 387.26

InChIKey YEYDPVTWAXBSRT-ZOKJVAEUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -7.15

logP -3.8503

PSA 229.53

MR 78.1813

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.85639

PM7_Total_Energy_ev -5423.33303

PM7_Electronic_Energy_ev -39764.62787

PM7_Dipole_Debye 9.32328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.514

PM7_LUMO_Energy_ev 2.347

PM7_COSMO_Area_square_ang 345.83

PM7_COSMO_Volue_cubic_ang 394.2

PM7_Electron_Affinity_ev -2.347

PM7_Ionization_Energy_ev 6.514

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -2.0835

PM7_Electronigativity_ev 2.0835

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 0.4898964281683783

OPENEYE_Name (2~{S})-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-oxido-phosphoryl]oxy-2-azaniumyl-propanoate

SMILES C(=O)(C)NC1C(C(C(OC1OP(=O)([O-])OCC(C(=O)[O-])[NH3+])CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/p-1/fC11H20N2O11P/h12-13H/q-1

InChI_3D 1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/p+1/t5-,6+,7+,8+,9+,11+/m0/s1

AuxInfo 1/1/N:8,9,10,1,11,6,3,5,4,2,7,12,13,21,14,20,19,15,18,16,22,24,17,23,25/E:(18,19)(20,21)/F:m/E:m/rA:45cCCCCCCCCCCCN+NOOOOO-OOOO-OOPHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;s6;;s2s10;s11;s1s3;d1;d2;;s6s7;s2;s4;s5;s9;;s7;s10;d16s22s23s24;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s19;s20;s21;s12;/rC:-2.4473,-1.3237,0;-1.917,7.2439,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-2.5096,5.9598,0;-2.8554,6.8982,0;-3.2011,7.8365,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-1.1484,6.6041,0;-.8799,4.4288,0;0,2.0104,0;-1.7472,8.2294,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.7566,3.7374,0;-1.4725,3.1448,0;-2.1639,5.0215,0;-1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.0405,6.1327,0;-2.9788,5.787,0;-3.3245,6.7253,0;-3.6702,7.6636,0;-2.7319,8.0094,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.3739,8.3057,0;

Duplicates ChEBI21977_s0_p7;ChEBI67036_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p7.sdf

Formula	C₁₁H₂₀N₂O₁₁P
MW	387.26
InChIKey	YEYDPVTWAXBSRT-ZOKJVAEUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-7.15
logP	-3.8503
PSA	229.53
MR	78.1813
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.85639
PM7_Total_Energy_ev	-5423.33303
PM7_Electronic_Energy_ev	-39764.62787
PM7_Dipole_Debye	9.32328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.514
PM7_LUMO_Energy_ev	2.347
PM7_COSMO_Area_square_ang	345.83
PM7_COSMO_Volue_cubic_ang	394.2
PM7_Electron_Affinity_ev	-2.347
PM7_Ionization_Energy_ev	6.514
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-2.0835
PM7_Electronigativity_ev	2.0835
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	0.4898964281683783
OPENEYE_Name	(2~{S})-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-oxido-phosphoryl]oxy-2-azaniumyl-propanoate
SMILES	C(=O)(C)NC1C(C(C(OC1OP(=O)([O-])OCC(C(=O)[O-])[NH3+])CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[P@@](=O)(OC[C@@H](C(=O)O)[NH3+])O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/p-1/fC11H20N2O11P/h12-13H/q-1
InChI_3D	1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/p+1/t5-,6+,7+,8+,9+,11+/m0/s1
AuxInfo	1/1/N:8,9,10,1,11,6,3,5,4,2,7,12,13,21,14,20,19,15,18,16,22,24,17,23,25/E:(18,19)(20,21)/F:m/E:m/rA:45cCCCCCCCCCCCN+NOOOOO-OOOO-OOPHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;s6;;s2s10;s11;s1s3;d1;d2;;s6s7;s2;s4;s5;s9;;s7;s10;d16s22s23s24;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s19;s20;s21;s12;/rC:-2.4473,-1.3237,0;-1.917,7.2439,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-2.5096,5.9598,0;-2.8554,6.8982,0;-3.2011,7.8365,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-1.1484,6.6041,0;-.8799,4.4288,0;0,2.0104,0;-1.7472,8.2294,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.7566,3.7374,0;-1.4725,3.1448,0;-2.1639,5.0215,0;-1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.0405,6.1327,0;-2.9788,5.787,0;-3.3245,6.7253,0;-3.6702,7.6636,0;-2.7319,8.0094,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.3739,8.3057,0;
Duplicates	ChEBI21977_s0_p7;ChEBI67036_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p7.sdf