CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7933_p0 (3547)

Formula C₁₂H₂₅N₃O₇

MW 323.35

InChIKey JGSMDVGTXBPWIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.22

logP -2.9811

PSA 197.67

MR 71.6712

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.67242

PM7_Total_Energy_ev -4437.23449

PM7_Electronic_Energy_ev -34307.63698

PM7_Dipole_Debye 1.00943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev 1.188

PM7_COSMO_Area_square_ang 312.55

PM7_COSMO_Volue_cubic_ang 374.45

PM7_Electron_Affinity_ev -1.188

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 11.063

PM7_Global_Hardness_ev 5.5315

PM7_Global_Softness_ev 0.18078278947844165

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -1.382875

PM7_Electrophilicity_ev 1.7053233526168308

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

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O)N

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

InChI 1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2

InChI_3D 1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

AuxInfo 1/0/N:1,12,2,3,10,4,5,9,7,8,6,11,13,14,15,21,17,20,18,19,16,22/rA:47cCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s10s11;s5;s7;s8;s9;s12;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-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;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI7933_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p0.sdf

Formula	C₁₂H₂₅N₃O₇
MW	323.35
InChIKey	JGSMDVGTXBPWIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.22
logP	-2.9811
PSA	197.67
MR	71.6712
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.67242
PM7_Total_Energy_ev	-4437.23449
PM7_Electronic_Energy_ev	-34307.63698
PM7_Dipole_Debye	1.00943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	1.188
PM7_COSMO_Area_square_ang	312.55
PM7_COSMO_Volue_cubic_ang	374.45
PM7_Electron_Affinity_ev	-1.188
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	11.063
PM7_Global_Hardness_ev	5.5315
PM7_Global_Softness_ev	0.18078278947844165
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-1.382875
PM7_Electrophilicity_ev	1.7053233526168308
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{S})-5-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-2-(hydroxymethyl)tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O)N
Canonical_SMILES	OC[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@H]([C@@H]1O)O)N
InChI	1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2
InChI_3D	1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
AuxInfo	1/0/N:1,12,2,3,10,4,5,9,7,8,6,11,13,14,15,21,17,20,18,19,16,22/rA:47cCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s10s11;s5;s7;s8;s9;s12;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-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;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI7933_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p0.sdf