CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189033_s0_p0 (103306)

Formula C₉H₁₇NO₇

MW 251.24

InChIKey BDMCSTCUMFCYDF-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

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 -4.96

logP -2.7585

PSA 139.48

MR 53.6067

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.80894

PM7_Total_Energy_ev -3588.21586

PM7_Electronic_Energy_ev -22334.34901

PM7_Dipole_Debye 2.19942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev 0.711

PM7_COSMO_Area_square_ang 265.87

PM7_COSMO_Volue_cubic_ang 289.22

PM7_Electron_Affinity_ev -0.711

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 1.862336297433865

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methylamino]propanoic acid

SMILES C(=O)(C(C)NCC1(C(C(C(O1)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CN[C@H](C(=O)O)C

InChI 1/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9+/m0/s1

AuxInfo 1/1/N:6,7,8,9,4,2,3,1,5,10,17,14,15,11,13,16,12/E:(14,15)/F:6,7,8,9,4,2,3,1,5,10,17,14,15,13,11,16,12/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5;s1s6;s8s9;d1;s4s5;s1;s2;s3;s5;s7;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:2.6826,4.0484,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.317,4.4159,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.8161,3.5493,0;2.3151,2.6828,0;3.5481,3.5475,0;.5008,1.5426,0;2.6837,5.0484,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7503,4.6654,0;.8837,4.1664,0;1.0674,4.8492,0;-1.6163,2.2155,0;-.751,2.7167,0;2.247,1.5668,0;1.3815,2.0678,0;1.3828,3.2998,0;2.8151,2.6823,0;3.117,5.298,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;

Duplicates ChEBI189033_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p0.sdf

Formula	C₉H₁₇NO₇
MW	251.24
InChIKey	BDMCSTCUMFCYDF-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
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	-4.96
logP	-2.7585
PSA	139.48
MR	53.6067
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.80894
PM7_Total_Energy_ev	-3588.21586
PM7_Electronic_Energy_ev	-22334.34901
PM7_Dipole_Debye	2.19942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	0.711
PM7_COSMO_Area_square_ang	265.87
PM7_COSMO_Volue_cubic_ang	289.22
PM7_Electron_Affinity_ev	-0.711
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	1.862336297433865
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methylamino]propanoic acid
SMILES	C(=O)(C(C)NCC1(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CN[C@H](C(=O)O)C
InChI	1/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9+/m0/s1
AuxInfo	1/1/N:6,7,8,9,4,2,3,1,5,10,17,14,15,11,13,16,12/E:(14,15)/F:6,7,8,9,4,2,3,1,5,10,17,14,15,13,11,16,12/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5;s1s6;s8s9;d1;s4s5;s1;s2;s3;s5;s7;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:2.6826,4.0484,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.317,4.4159,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.8161,3.5493,0;2.3151,2.6828,0;3.5481,3.5475,0;.5008,1.5426,0;2.6837,5.0484,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7503,4.6654,0;.8837,4.1664,0;1.0674,4.8492,0;-1.6163,2.2155,0;-.751,2.7167,0;2.247,1.5668,0;1.3815,2.0678,0;1.3828,3.2998,0;2.8151,2.6823,0;3.117,5.298,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;
Duplicates	ChEBI189033_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p0.sdf