CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6951_t0 (3161)

Formula C₉H₁₇NO₈

MW 267.24

InChIKey JDJSHLXEHWCLEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -2.1157

PSA 149.04

MR 56.6047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.28782

PM7_Total_Energy_ev -3880.4508

PM7_Electronic_Energy_ev -23814.93005

PM7_Dipole_Debye 5.84011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.693

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 280.8

PM7_COSMO_Volue_cubic_ang 297.14

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 10.693

PM7_Energy_Gap_ev 10.443

PM7_Global_Hardness_ev 5.2215

PM7_Global_Softness_ev 0.19151584793641674

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -1.305375

PM7_Electrophilicity_ev 2.866734870248013

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-nitropropoxy)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OCCC[N+](=O)[O-])CO)O)O

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

InChI 1/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2

InChI_3D 1S/C9H18NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2,(H,15,16)/t5-,6-,7+,8-,9-/m1/s1

AuxInfo 1/0/N:7,8,9,6,4,2,1,3,5,10,17,15,14,16,11,12,18,13/E:(15,16)/CRV:10.5/rA:35cCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s8;s10;d10;s4s5;s1;s2;s3;s6;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;2.2504,5.2561,0;1.5589,3.3794,0;2.5961,6.1944,0;1.9563,6.963,0;3.5816,6.3642,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3738,4.1449,0;1.4355,4.4906,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI6951_t0;ChEBI6951_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6951_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6951_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6951_t0.sdf

Formula	C₉H₁₇NO₈
MW	267.24
InChIKey	JDJSHLXEHWCLEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-2.1157
PSA	149.04
MR	56.6047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.28782
PM7_Total_Energy_ev	-3880.4508
PM7_Electronic_Energy_ev	-23814.93005
PM7_Dipole_Debye	5.84011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.693
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	280.8
PM7_COSMO_Volue_cubic_ang	297.14
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	10.693
PM7_Energy_Gap_ev	10.443
PM7_Global_Hardness_ev	5.2215
PM7_Global_Softness_ev	0.19151584793641674
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-1.305375
PM7_Electrophilicity_ev	2.866734870248013
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-nitropropoxy)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCCC[N+](=O)[O-])CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCC[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2
InChI_3D	1S/C9H18NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2,(H,15,16)/t5-,6-,7+,8-,9-/m1/s1
AuxInfo	1/0/N:7,8,9,6,4,2,1,3,5,10,17,15,14,16,11,12,18,13/E:(15,16)/CRV:10.5/rA:35cCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s7;s8;s10;d10;s4s5;s1;s2;s3;s6;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;2.2504,5.2561,0;1.5589,3.3794,0;2.5961,6.1944,0;1.9563,6.963,0;3.5816,6.3642,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3738,4.1449,0;1.4355,4.4906,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI6951_t0;ChEBI6951_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6951_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6951_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6951_t0.sdf