CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180147_s0_t1 (96069)

Formula C₁₀H₁₅NO₇

MW 261.23

InChIKey UPNFNUSPNRMTQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP -3.3918

PSA 128.81

MR 59.9842

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.79892

PM7_Total_Energy_ev -3682.63505

PM7_Electronic_Energy_ev -24147.35098

PM7_Dipole_Debye 4.87709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 249.91

PM7_COSMO_Volue_cubic_ang 281.9

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -5.614

PM7_Electronigativity_ev 5.614

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 3.5050040035587187

OPENEYE_Name (3~{R})-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydropyrrol-2-one

SMILES C1C=NC(=O)C1OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2CC=NC2=O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h2,4-8,10,12-15H,1,3H2

InChI_3D 1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h2,4-8,10,12-15H,1,3H2/t4-,5-,6-,7+,8+,10-/m1/s1

AuxInfo 1/0/N:1,2,10,4,8,6,5,7,3,9,11,17,15,14,16,12,18,13/rA:33cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:s1;;s1s3;;s5;s5;s6;s7;s8;d2s3;d3;s8s9;s5;s6;s7;s10;s4s9;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.5674,-1.0652,0;4.1977,-1.9943,0;3.9522,-.2768,0;3.2026,-2.1365,0;2.9571,-.419,0;1.6626,-2.9678,0;.5008,1.5426,0;2.2648,1.2595,0;2.5773,-1.3496,0;5.7367,.2369,0;5.911,-2.3509,0;3.4092,1.3869,0;.7826,-3.4427,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.7821,1.1061,0;.9488,-.4972,0;4.9923,-1.3287,0;4.1819,-2.4941,0;4.3936,-.0419,0;3.3591,-2.6114,0;2.9744,.0807,0;1.9001,-3.4077,0;1.4251,-2.5278,0;6.2259,.1336,0;6.0675,-2.8257,0;3.7432,1.7589,0;.7683,-3.9425,0;

Duplicates ChEBI180147_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180147_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180147_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180147_s0_t1.sdf

Formula	C₁₀H₁₅NO₇
MW	261.23
InChIKey	UPNFNUSPNRMTQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	-3.3918
PSA	128.81
MR	59.9842
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.79892
PM7_Total_Energy_ev	-3682.63505
PM7_Electronic_Energy_ev	-24147.35098
PM7_Dipole_Debye	4.87709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	249.91
PM7_COSMO_Volue_cubic_ang	281.9
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-5.614
PM7_Electronigativity_ev	5.614
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	3.5050040035587187
OPENEYE_Name	(3~{R})-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydropyrrol-2-one
SMILES	C1C=NC(=O)C1OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2CC=NC2=O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h2,4-8,10,12-15H,1,3H2
InChI_3D	1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h2,4-8,10,12-15H,1,3H2/t4-,5-,6-,7+,8+,10-/m1/s1
AuxInfo	1/0/N:1,2,10,4,8,6,5,7,3,9,11,17,15,14,16,12,18,13/rA:33cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:s1;;s1s3;;s5;s5;s6;s7;s8;d2s3;d3;s8s9;s5;s6;s7;s10;s4s9;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.5674,-1.0652,0;4.1977,-1.9943,0;3.9522,-.2768,0;3.2026,-2.1365,0;2.9571,-.419,0;1.6626,-2.9678,0;.5008,1.5426,0;2.2648,1.2595,0;2.5773,-1.3496,0;5.7367,.2369,0;5.911,-2.3509,0;3.4092,1.3869,0;.7826,-3.4427,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.7821,1.1061,0;.9488,-.4972,0;4.9923,-1.3287,0;4.1819,-2.4941,0;4.3936,-.0419,0;3.3591,-2.6114,0;2.9744,.0807,0;1.9001,-3.4077,0;1.4251,-2.5278,0;6.2259,.1336,0;6.0675,-2.8257,0;3.7432,1.7589,0;.7683,-3.9425,0;
Duplicates	ChEBI180147_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180147_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180147_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180147_s0_t1.sdf