CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3886_t0 (1542)

Formula C₁₂H₁₈N₂O₁₂

MW 382.28

InChIKey VDUXCWJUZIOGJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -5.34

logP -1.9568

PSA 221.84

MR 77.8734

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.55963

PM7_Total_Energy_ev -5627.84384

PM7_Electronic_Energy_ev -38536.96014

PM7_Dipole_Debye 3.156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.176

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 375.26

PM7_COSMO_Volue_cubic_ang 406.65

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 11.176

PM7_Energy_Gap_ev 10.504

PM7_Global_Hardness_ev 5.252

PM7_Global_Softness_ev 0.19040365575019041

PM7_Chemical_Potential_ev -5.924

PM7_Electronigativity_ev 5.924

PM7_Back_Donation_Energy_ev -1.313

PM7_Electrophilicity_ev 3.340991622239147

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate

SMILES C(=O)(CC[N+](=O)[O-])OC1C(C(C(OC1O)COC(=O)CC[N+](=O)[O-])O)O

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

InChI 1/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2

InChI_3D 1S/C12H20N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2,(H,20,21)(H,22,23)/t6-,9-,10+,11-,12+/m1/s1

AuxInfo 1/0/N:9,8,12,11,10,6,2,1,4,3,5,7,14,13,18,17,23,22,24,16,20,15,19,26,21,25/E:(20,21)(22,23)/CRV:13.5,14.5/rA:44cCCCCCCCCCCCCN+N+O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1;s2;s6;s8;s9;s11;s12;s13;s14;d1;d2;d13;d14;s6s7;s3;s4;s7;s1s5;s2s10;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s22;s23;s24;/rC:3.2333,.0331,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2182,.2057,0;-3.1494,5.1912,0;-1.4725,3.1448,0;5.2032,.3784,0;-3.4951,6.1296,0;6.1882,.5511,0;-3.8408,7.0679,0;6.8302,-.2155,0;-4.8263,7.2377,0;2.8903,-.9063,0;-3.4435,3.4843,0;6.5311,1.4905,0;-3.2011,7.8365,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.3046,-.2867,0;4.1319,.6982,0;-3.6186,5.0184,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.2896,-.114,0;5.1169,.8709,0;-3.9643,5.9567,0;-3.026,6.3024,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;

Duplicates ChEBI3886_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3886_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3886_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3886_t0.sdf

Formula	C₁₂H₁₈N₂O₁₂
MW	382.28
InChIKey	VDUXCWJUZIOGJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-5.34
logP	-1.9568
PSA	221.84
MR	77.8734
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.55963
PM7_Total_Energy_ev	-5627.84384
PM7_Electronic_Energy_ev	-38536.96014
PM7_Dipole_Debye	3.156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.176
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	375.26
PM7_COSMO_Volue_cubic_ang	406.65
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	11.176
PM7_Energy_Gap_ev	10.504
PM7_Global_Hardness_ev	5.252
PM7_Global_Softness_ev	0.19040365575019041
PM7_Chemical_Potential_ev	-5.924
PM7_Electronigativity_ev	5.924
PM7_Back_Donation_Energy_ev	-1.313
PM7_Electrophilicity_ev	3.340991622239147
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate
SMILES	C(=O)(CC[N+](=O)[O-])OC1C(C(C(OC1O)COC(=O)CC[N+](=O)[O-])O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)CC[N](=O)O)CC[N](=O)O
InChI	1/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2
InChI_3D	1S/C12H20N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2,(H,20,21)(H,22,23)/t6-,9-,10+,11-,12+/m1/s1
AuxInfo	1/0/N:9,8,12,11,10,6,2,1,4,3,5,7,14,13,18,17,23,22,24,16,20,15,19,26,21,25/E:(20,21)(22,23)/CRV:13.5,14.5/rA:44cCCCCCCCCCCCCN+N+O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1;s2;s6;s8;s9;s11;s12;s13;s14;d1;d2;d13;d14;s6s7;s3;s4;s7;s1s5;s2s10;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s22;s23;s24;/rC:3.2333,.0331,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2182,.2057,0;-3.1494,5.1912,0;-1.4725,3.1448,0;5.2032,.3784,0;-3.4951,6.1296,0;6.1882,.5511,0;-3.8408,7.0679,0;6.8302,-.2155,0;-4.8263,7.2377,0;2.8903,-.9063,0;-3.4435,3.4843,0;6.5311,1.4905,0;-3.2011,7.8365,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.3046,-.2867,0;4.1319,.6982,0;-3.6186,5.0184,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.2896,-.114,0;5.1169,.8709,0;-3.9643,5.9567,0;-3.026,6.3024,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;
Duplicates	ChEBI3886_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3886_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3886_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3886_t0.sdf