CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47967 (13874)

Formula C₁₁H₂₀NO₁₁P

MW 373.25

InChIKey NMEMTQKUEVNSPV-CEMIAODHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.47

logP -2.0723

PSA 201.89

MR 74.2162

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.03343

PM7_Total_Energy_ev -5234.82923

PM7_Electronic_Energy_ev -38040.32792

PM7_Dipole_Debye 8.47635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 337.19

PM7_COSMO_Volue_cubic_ang 391.84

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.379

PM7_Global_Hardness_ev 4.6895

PM7_Global_Softness_ev 0.21324234993069624

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.172375

PM7_Electrophilicity_ev 2.5406804829939227

OPENEYE_Name (2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)tetrahydropyran-4-yl]oxypropanoic acid

SMILES C(=O)(C)NC1C(C(C(OC1O)COP(=O)(O)O)O)OC(C(=O)O)C

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

InChI 1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/f/h12,15,18-19H

InChI_3D 1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:9,8,10,11,1,6,3,5,4,2,7,12,13,18,14,17,19,15,20,21,23,22,16,24/E:(15,16)(18,19,20)/F:9,8,10,11,1,6,3,5,4,2,7,12,13,18,17,14,19,20,21,15,23,22,16,24/E:(18,19)/rA:44cCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;;s6;s2s9;s1s3;d1;d2;;s6s7;s2;s5;s7;;;s4s11;s10;d15s20s21s23;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;2.0508,-.8913,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-.4219,-1.8324,0;2.5096,5.9598,0;0,2.0104,0;.6901,-3.1604,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;.642,-.7667,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-1.1407,-1.5305,0;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates ChEBI47967;ChEBI47968_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47967.sdf

Formula	C₁₁H₂₀NO₁₁P
MW	373.25
InChIKey	NMEMTQKUEVNSPV-CEMIAODHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.47
logP	-2.0723
PSA	201.89
MR	74.2162
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.03343
PM7_Total_Energy_ev	-5234.82923
PM7_Electronic_Energy_ev	-38040.32792
PM7_Dipole_Debye	8.47635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	337.19
PM7_COSMO_Volue_cubic_ang	391.84
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.379
PM7_Global_Hardness_ev	4.6895
PM7_Global_Softness_ev	0.21324234993069624
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.172375
PM7_Electrophilicity_ev	2.5406804829939227
OPENEYE_Name	(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)tetrahydropyran-4-yl]oxypropanoic acid
SMILES	C(=O)(C)NC1C(C(C(OC1O)COP(=O)(O)O)O)OC(C(=O)O)C
Canonical_SMILES	CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)O)C)O)COP(=O)(O)O
InChI	1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/f/h12,15,18-19H
InChI_3D	1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:9,8,10,11,1,6,3,5,4,2,7,12,13,18,14,17,19,15,20,21,23,22,16,24/E:(15,16)(18,19,20)/F:9,8,10,11,1,6,3,5,4,2,7,12,13,18,17,14,19,20,21,15,23,22,16,24/E:(18,19)/rA:44cCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;;s6;s2s9;s1s3;d1;d2;;s6s7;s2;s5;s7;;;s4s11;s10;d15s20s21s23;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;s21;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;2.0508,-.8913,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-.4219,-1.8324,0;2.5096,5.9598,0;0,2.0104,0;.6901,-3.1604,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;.642,-.7667,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-1.1407,-1.5305,0;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	ChEBI47967;ChEBI47968_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47967.sdf