CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178072_s0_p0 (94241)

Formula C₁₂H₂₃NO₇

MW 293.32

InChIKey SUJMXWJDAZRXGY-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.72

logP -1.7323

PSA 139.48

MR 68.0277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.68929

PM7_Total_Energy_ev -4038.02521

PM7_Electronic_Energy_ev -29796.61387

PM7_Dipole_Debye 3.22521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev 1.017

PM7_COSMO_Area_square_ang 296.27

PM7_COSMO_Volue_cubic_ang 356.37

PM7_Electron_Affinity_ev -1.017

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 10.696

PM7_Global_Hardness_ev 5.348

PM7_Global_Softness_ev 0.1869857890800299

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.337

PM7_Electrophilicity_ev 1.7536986724008976

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(C(CC(C)C)NC1(C(C(C(O1)CO)O)O)CO)O

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

InChI 1/C12H23NO7/c1-6(2)3-7(11(18)19)13-12(5-15)10(17)9(16)8(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C12H23NO7/c1-6(2)3-7(11(18)19)13-12(5-15)10(17)9(16)8(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/t7-,8+,9+,10-,12+/m0/s1

AuxInfo 1/1/N:6,7,10,8,9,12,11,4,2,3,1,5,13,19,20,17,18,14,16,15/E:(1,2)(18,19)/F:6,7,10,8,9,12,11,4,2,3,1,5,13,19,20,17,18,16,14,15/E:(1,2)/rA:43cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;;s1s10;s6s7s10;s5s11;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:4.5308,1.41,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.0835,-1.3828,0;5.4799,-1.6065,0;-1.1837,2.4661,0;1.8142,1.8173,0;4.3072,.0136,0;3.7208,.8236,0;4.8936,-.7965,0;2.9108,.2372,0;5.4437,1.0017,0;.5008,1.5426,0;4.428,2.4047,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;4.3767,-1.7879,0;3.7903,-.9778,0;3.6785,-1.676,0;5.0749,-1.8997,0;5.885,-1.3133,0;5.7731,-2.0115,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;3.9022,-.2796,0;4.7122,.3068,0;3.4276,1.2286,0;5.2986,-.5033,0;2.9622,-.2601,0;4.8331,2.6979,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;

Duplicates ChEBI178072_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178072_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178072_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178072_s0_p0.sdf

Formula	C₁₂H₂₃NO₇
MW	293.32
InChIKey	SUJMXWJDAZRXGY-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.72
logP	-1.7323
PSA	139.48
MR	68.0277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.68929
PM7_Total_Energy_ev	-4038.02521
PM7_Electronic_Energy_ev	-29796.61387
PM7_Dipole_Debye	3.22521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	1.017
PM7_COSMO_Area_square_ang	296.27
PM7_COSMO_Volue_cubic_ang	356.37
PM7_Electron_Affinity_ev	-1.017
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	10.696
PM7_Global_Hardness_ev	5.348
PM7_Global_Softness_ev	0.1869857890800299
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.337
PM7_Electrophilicity_ev	1.7536986724008976
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC(C)C)NC1(C(C(C(O1)CO)O)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)N[C@H](C(=O)O)CC(C)C
InChI	1/C12H23NO7/c1-6(2)3-7(11(18)19)13-12(5-15)10(17)9(16)8(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C12H23NO7/c1-6(2)3-7(11(18)19)13-12(5-15)10(17)9(16)8(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/t7-,8+,9+,10-,12+/m0/s1
AuxInfo	1/1/N:6,7,10,8,9,12,11,4,2,3,1,5,13,19,20,17,18,14,16,15/E:(1,2)(18,19)/F:6,7,10,8,9,12,11,4,2,3,1,5,13,19,20,17,18,16,14,15/E:(1,2)/rA:43cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;;s1s10;s6s7s10;s5s11;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:4.5308,1.41,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.0835,-1.3828,0;5.4799,-1.6065,0;-1.1837,2.4661,0;1.8142,1.8173,0;4.3072,.0136,0;3.7208,.8236,0;4.8936,-.7965,0;2.9108,.2372,0;5.4437,1.0017,0;.5008,1.5426,0;4.428,2.4047,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;4.3767,-1.7879,0;3.7903,-.9778,0;3.6785,-1.676,0;5.0749,-1.8997,0;5.885,-1.3133,0;5.7731,-2.0115,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;3.9022,-.2796,0;4.7122,.3068,0;3.4276,1.2286,0;5.2986,-.5033,0;2.9622,-.2601,0;4.8331,2.6979,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;
Duplicates	ChEBI178072_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178072_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178072_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178072_s0_p0.sdf