CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21977_s0_p0 (7377)

Formula C₁₁H₂₁N₂O₁₁P

MW 388.27

InChIKey YEYDPVTWAXBSRT-RHSKGSIXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -7.2

logP -2.4332

PSA 227.91

MR 76.9236

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.25038

PM7_Total_Energy_ev -5434.44612

PM7_Electronic_Energy_ev -41880.45472

PM7_Dipole_Debye 4.03669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.078

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 331.72

PM7_COSMO_Volue_cubic_ang 405.64

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 10.078

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -5.5505

PM7_Electronigativity_ev 5.5505

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 3.4023247101049146

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-hydroxy-phosphoryl]oxy-2-amino-propanoic acid

SMILES C(=O)(C)NC1C(C(C(OC1OP(=O)(O)OCC(C(=O)O)N)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[P@@](=O)(OC[C@@H](C(=O)O)N)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)/f/h13,18,20H

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)/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:8,9,10,1,11,6,3,5,4,2,7,12,13,21,14,20,19,18,15,22,16,24,17,23,25/rA:46cCCCCCCCCCCCNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:-2.4473,-1.3237,0;-2.3787,4.2805,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1876,3.1205,0;-3.3632,4.1049,0;-3.5388,5.0894,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-1.7344,3.5157,0;-2.6608,.1671,0;0,2.0104,0;-2.0385,5.2209,0;1.1236,-1.3417,0;2.5912,.7997,0;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;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-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;-3.8554,4.0171,0;-4.009,5.2595,0;-3.1564,5.4115,0;-1.1407,-1.5305,0;-1.5463,5.3087,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.991,.5058,0;

Duplicates ChEBI21977_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p0.sdf

Formula	C₁₁H₂₁N₂O₁₁P
MW	388.27
InChIKey	YEYDPVTWAXBSRT-RHSKGSIXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-7.2
logP	-2.4332
PSA	227.91
MR	76.9236
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.25038
PM7_Total_Energy_ev	-5434.44612
PM7_Electronic_Energy_ev	-41880.45472
PM7_Dipole_Debye	4.03669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.078
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	331.72
PM7_COSMO_Volue_cubic_ang	405.64
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	10.078
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-5.5505
PM7_Electronigativity_ev	5.5505
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	3.4023247101049146
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-hydroxy-phosphoryl]oxy-2-amino-propanoic acid
SMILES	C(=O)(C)NC1C(C(C(OC1OP(=O)(O)OCC(C(=O)O)N)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[P@@](=O)(OC[C@@H](C(=O)O)N)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)/f/h13,18,20H
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)/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:8,9,10,1,11,6,3,5,4,2,7,12,13,21,14,20,19,18,15,22,16,24,17,23,25/rA:46cCCCCCCCCCCCNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:-2.4473,-1.3237,0;-2.3787,4.2805,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1876,3.1205,0;-3.3632,4.1049,0;-3.5388,5.0894,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-1.7344,3.5157,0;-2.6608,.1671,0;0,2.0104,0;-2.0385,5.2209,0;1.1236,-1.3417,0;2.5912,.7997,0;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;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-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;-3.8554,4.0171,0;-4.009,5.2595,0;-3.1564,5.4115,0;-1.1407,-1.5305,0;-1.5463,5.3087,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-3.991,.5058,0;
Duplicates	ChEBI21977_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21977_s0_p0.sdf