CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32525_p7 (10315)

Formula C₁₂H₂₄NO₁₀

MW 342.32

InChIKey YSVQUZOHQULZQP-SWMXAFDQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.65

logP -6.1476

PSA 196.94

MR 70.9227

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.34505

PM7_Total_Energy_ev -4930.75127

PM7_Electronic_Energy_ev -38310.1347

PM7_Dipole_Debye 6.77736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.248

PM7_LUMO_Energy_ev -3.363

PM7_COSMO_Area_square_ang 309.32

PM7_COSMO_Volue_cubic_ang 377.01

PM7_Electron_Affinity_ev 3.363

PM7_Ionization_Energy_ev 13.248

PM7_Energy_Gap_ev 9.885

PM7_Global_Hardness_ev 4.9425

PM7_Global_Softness_ev 0.20232675771370764

PM7_Chemical_Potential_ev -8.3055

PM7_Electronigativity_ev 8.3055

PM7_Back_Donation_Energy_ev -1.235625

PM7_Electrophilicity_ev 6.978384446130501

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

SMILES C1(C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@@H]([C@H]([C@@H]1O)O)O

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/p+1/fC12H24NO10/h13H/q+1

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/p+1/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/1/N:11,12,7,8,1,4,5,2,3,6,9,10,13,21,22,18,19,16,17,20,14,15,23/F:m/rA:47cCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-.9927,-1.3182,0;-1.633,-1.6183,0;.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;-1.933,-.978,0;

Duplicates ChEBI32525_p7;ChEBI147951_p7;ChEBI152005_p7;ChEBI153875_p7;ChEBI154433_p7;ChEBI156606_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p7.sdf

Formula	C₁₂H₂₄NO₁₀
MW	342.32
InChIKey	YSVQUZOHQULZQP-SWMXAFDQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.65
logP	-6.1476
PSA	196.94
MR	70.9227
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.34505
PM7_Total_Energy_ev	-4930.75127
PM7_Electronic_Energy_ev	-38310.1347
PM7_Dipole_Debye	6.77736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.248
PM7_LUMO_Energy_ev	-3.363
PM7_COSMO_Area_square_ang	309.32
PM7_COSMO_Volue_cubic_ang	377.01
PM7_Electron_Affinity_ev	3.363
PM7_Ionization_Energy_ev	13.248
PM7_Energy_Gap_ev	9.885
PM7_Global_Hardness_ev	4.9425
PM7_Global_Softness_ev	0.20232675771370764
PM7_Chemical_Potential_ev	-8.3055
PM7_Electronigativity_ev	8.3055
PM7_Back_Donation_Energy_ev	-1.235625
PM7_Electrophilicity_ev	6.978384446130501
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]ammonium
SMILES	C1(C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2[NH3+])O)O)[C@@H]([C@H]([C@@H]1O)O)O
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/p+1/fC12H24NO10/h13H/q+1
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/p+1/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/1/N:11,12,7,8,1,4,5,2,3,6,9,10,13,21,22,18,19,16,17,20,14,15,23/F:m/rA:47cCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-.9927,-1.3182,0;-1.633,-1.6183,0;.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;-1.933,-.978,0;
Duplicates	ChEBI32525_p7;ChEBI147951_p7;ChEBI152005_p7;ChEBI153875_p7;ChEBI154433_p7;ChEBI156606_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32525_p7.sdf