CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3692_t0 (1443)

Formula C₁₂H₁₈N₂O₁₂

MW 382.28

InChIKey PUSAAHYGRLPDMQ-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 -357.54022

PM7_Total_Energy_ev -5627.62249

PM7_Electronic_Energy_ev -39115.2044

PM7_Dipole_Debye 7.57176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.192

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 375.8

PM7_COSMO_Volue_cubic_ang 407.26

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 11.192

PM7_Energy_Gap_ev 10.644

PM7_Global_Hardness_ev 5.322

PM7_Global_Softness_ev 0.18789928598271327

PM7_Chemical_Potential_ev -5.87

PM7_Electronigativity_ev 5.87

PM7_Back_Donation_Energy_ev -1.3305

PM7_Electrophilicity_ev 3.2372134535888764

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

SMILES C(=O)(CC[N+](=O)[O-])OC1C(C(C(C(O1)COC(=O)CC[N+](=O)[O-])O)O)O

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

InChI 1/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(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(19)12(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;s5;s1s7;s2s10;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s22;s23;s24;/rC:.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-4.8994,-.0961,0;-2.5903,1.1954,0;1.2649,5.0863,0;-5.8839,-.2717,0;1.6106,6.0246,0;-6.8683,-.4473,0;.9708,6.7932,0;-7.2085,-1.3876,0;-.412,3.0398,0;-3.2707,-.6853,0;2.5961,6.1944,0;-7.5126,.3175,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.45,4.3208,0;1.3883,3.9751,0;-4.8116,-.5883,0;-4.9872,.3961,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7957,5.2591,0;1.734,4.9134,0;-5.7961,-.7639,0;-5.9717,.2205,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;

Duplicates ChEBI3692_t0;ChEBI3692_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3692_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3692_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3692_t0.sdf

Formula	C₁₂H₁₈N₂O₁₂
MW	382.28
InChIKey	PUSAAHYGRLPDMQ-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	-357.54022
PM7_Total_Energy_ev	-5627.62249
PM7_Electronic_Energy_ev	-39115.2044
PM7_Dipole_Debye	7.57176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.192
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	375.8
PM7_COSMO_Volue_cubic_ang	407.26
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	11.192
PM7_Energy_Gap_ev	10.644
PM7_Global_Hardness_ev	5.322
PM7_Global_Softness_ev	0.18789928598271327
PM7_Chemical_Potential_ev	-5.87
PM7_Electronigativity_ev	5.87
PM7_Back_Donation_Energy_ev	-1.3305
PM7_Electrophilicity_ev	3.2372134535888764
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate
SMILES	C(=O)(CC[N+](=O)[O-])OC1C(C(C(C(O1)COC(=O)CC[N+](=O)[O-])O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](OC(=O)CC[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)O)CC[N](=O)O
InChI	1/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(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(19)12(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;s5;s1s7;s2s10;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s22;s23;s24;/rC:.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-4.8994,-.0961,0;-2.5903,1.1954,0;1.2649,5.0863,0;-5.8839,-.2717,0;1.6106,6.0246,0;-6.8683,-.4473,0;.9708,6.7932,0;-7.2085,-1.3876,0;-.412,3.0398,0;-3.2707,-.6853,0;2.5961,6.1944,0;-7.5126,.3175,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.45,4.3208,0;1.3883,3.9751,0;-4.8116,-.5883,0;-4.9872,.3961,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7957,5.2591,0;1.734,4.9134,0;-5.7961,-.7639,0;-5.9717,.2205,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;
Duplicates	ChEBI3692_t0;ChEBI3692_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3692_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3692_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3692_t0.sdf