CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182959_p0 (97851)

Formula C₁₂H₂₃N₃O₆

MW 305.33

InChIKey YEZZDCIWJYDRBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.82

logP -1.7453

PSA 174.28

MR 69.5476

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.33408

PM7_Total_Energy_ev -4114.64612

PM7_Electronic_Energy_ev -30954.28237

PM7_Dipole_Debye 3.00066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev 0.485

PM7_COSMO_Area_square_ang 302.27

PM7_COSMO_Volue_cubic_ang 359.33

PM7_Electron_Affinity_ev -0.485

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 10.315

PM7_Global_Hardness_ev 5.1575

PM7_Global_Softness_ev 0.19389238972370335

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.289375

PM7_Electrophilicity_ev 2.116554168686379

OPENEYE_Name (2~{S},3~{S},5~{R},6~{S})-5-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-3-hydroxy-tetrahydropyran-2-carbaldehyde

SMILES C(=O)C1C(CC(C(O1)OC2C(CC(C(C2O)O)N)N)N)O

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

InChI 1/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2

InChI_3D 1S/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/0/N:2,3,1,5,6,7,8,4,9,11,10,12,13,14,15,16,18,19,20,17,21/rA:44cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3s4;s5;s6;s9s10;s7;s5;s6;s7;d1;s4s12;s8;s9;s11;s10s12;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:1.2132,2.441,0;-5.3099,1.0095,0;;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;-.8675,1.5027,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;.8933,2.8253,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;-1.0404,1.9719,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;

Duplicates ChEBI182959_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p0.sdf

Formula	C₁₂H₂₃N₃O₆
MW	305.33
InChIKey	YEZZDCIWJYDRBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.82
logP	-1.7453
PSA	174.28
MR	69.5476
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.33408
PM7_Total_Energy_ev	-4114.64612
PM7_Electronic_Energy_ev	-30954.28237
PM7_Dipole_Debye	3.00066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	0.485
PM7_COSMO_Area_square_ang	302.27
PM7_COSMO_Volue_cubic_ang	359.33
PM7_Electron_Affinity_ev	-0.485
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	10.315
PM7_Global_Hardness_ev	5.1575
PM7_Global_Softness_ev	0.19389238972370335
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.289375
PM7_Electrophilicity_ev	2.116554168686379
OPENEYE_Name	(2~{S},3~{S},5~{R},6~{S})-5-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-3-hydroxy-tetrahydropyran-2-carbaldehyde
SMILES	C(=O)C1C(CC(C(O1)OC2C(CC(C(C2O)O)N)N)N)O
Canonical_SMILES	O=C[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O)N)[C@@H](C[C@@H]1O)N
InChI	1/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2
InChI_3D	1S/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/0/N:2,3,1,5,6,7,8,4,9,11,10,12,13,14,15,16,18,19,20,17,21/rA:44cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3s4;s5;s6;s9s10;s7;s5;s6;s7;d1;s4s12;s8;s9;s11;s10s12;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:1.2132,2.441,0;-5.3099,1.0095,0;;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;-.8675,1.5027,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;.8933,2.8253,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;-1.0404,1.9719,0;-7.364,2.0726,0;-7.207,1.221,0;-3.3038,-.1615,0;-3.9645,-.7214,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;
Duplicates	ChEBI182959_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p0.sdf