CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32525_p0 (10314)

Formula C₁₂H₂₃NO₁₀

MW 341.31

InChIKey YSVQUZOHQULZQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.65

logP -4.7305

PSA 195.32

MR 69.665

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.51061

PM7_Total_Energy_ev -4923.41197

PM7_Electronic_Energy_ev -37632.23291

PM7_Dipole_Debye 1.92215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev 1.084

PM7_COSMO_Area_square_ang 315.06

PM7_COSMO_Volue_cubic_ang 384

PM7_Electron_Affinity_ev -1.084

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 11.134

PM7_Global_Hardness_ev 5.567

PM7_Global_Softness_ev 0.17962996227770792

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.39175

PM7_Electrophilicity_ev 1.8050376324770971

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O)N

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)N

InChI 1/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2

InChI_3D 1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/0/N:11,12,7,8,1,4,5,2,3,6,9,10,13,21,22,18,19,16,17,20,14,15,23/rA:46cCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s4;s5;s1;s6;s7;s8;s1;s7s9;s8s10;s2;s3;s4;s5;s6;s11;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;;-5.3099,1.0095,0;.8675,.4975,0;-5.3187,2.0095,0;-4.4423,.5121,0;.8675,1.5027,0;-4.4511,2.5173,0;-.8675,1.5027,0;-3.5748,1.0198,0;1.4725,3.1448,0;-3.3395,3.8688,0;-1.4629,-1.1481,0;0,2.0104,0;-3.5748,2.025,0;1.1236,-1.3417,0;-5.9003,-.6379,0;2.5912,.7997,0;-7.0397,1.6921,0;-3.7958,-.2508,0;1.8182,4.0831,0;-2.7043,4.6412,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-5.8029,1.093,0;1.0376,.0273,0;-5.4929,2.4782,0;-4.7622,.1278,0;1.3597,1.4149,0;-4.7755,2.8977,0;-1.0404,1.9719,0;-3.4019,.5507,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.7257,4.1864,0;-2.9533,3.5512,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-6.3923,-.7271,0;2.9122,.4164,0;-7.364,2.0726,0;-3.9645,-.7214,0;1.4983,4.4674,0;-2.8799,5.1093,0;

Duplicates ChEBI32525_p0;ChEBI147951_p0;ChEBI152005_p0;ChEBI153875_p0;ChEBI154433_p0;ChEBI156606_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p0.sdf

Formula	C₁₂H₂₃NO₁₀
MW	341.31
InChIKey	YSVQUZOHQULZQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.65
logP	-4.7305
PSA	195.32
MR	69.665
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.51061
PM7_Total_Energy_ev	-4923.41197
PM7_Electronic_Energy_ev	-37632.23291
PM7_Dipole_Debye	1.92215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	1.084
PM7_COSMO_Area_square_ang	315.06
PM7_COSMO_Volue_cubic_ang	384
PM7_Electron_Affinity_ev	-1.084
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	11.134
PM7_Global_Hardness_ev	5.567
PM7_Global_Softness_ev	0.17962996227770792
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.39175
PM7_Electrophilicity_ev	1.8050376324770971
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2
InChI_3D	1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/0/N:11,12,7,8,1,4,5,2,3,6,9,10,13,21,22,18,19,16,17,20,14,15,23/rA:46cCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s4;s5;s1;s6;s7;s8;s1;s7s9;s8s10;s2;s3;s4;s5;s6;s11;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;;-5.3099,1.0095,0;.8675,.4975,0;-5.3187,2.0095,0;-4.4423,.5121,0;.8675,1.5027,0;-4.4511,2.5173,0;-.8675,1.5027,0;-3.5748,1.0198,0;1.4725,3.1448,0;-3.3395,3.8688,0;-1.4629,-1.1481,0;0,2.0104,0;-3.5748,2.025,0;1.1236,-1.3417,0;-5.9003,-.6379,0;2.5912,.7997,0;-7.0397,1.6921,0;-3.7958,-.2508,0;1.8182,4.0831,0;-2.7043,4.6412,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-5.8029,1.093,0;1.0376,.0273,0;-5.4929,2.4782,0;-4.7622,.1278,0;1.3597,1.4149,0;-4.7755,2.8977,0;-1.0404,1.9719,0;-3.4019,.5507,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.7257,4.1864,0;-2.9533,3.5512,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-6.3923,-.7271,0;2.9122,.4164,0;-7.364,2.0726,0;-3.9645,-.7214,0;1.4983,4.4674,0;-2.8799,5.1093,0;
Duplicates	ChEBI32525_p0;ChEBI147951_p0;ChEBI152005_p0;ChEBI153875_p0;ChEBI154433_p0;ChEBI156606_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p0.sdf