CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16181_p7 (5448)

Formula C₆H₁₄NO₅

MW 180.18

InChIKey JXAOTICXQLILTC-VZMSYJBLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -4.29

logP -4.585

PSA 128.79

MR 38.6161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.54696

PM7_Total_Energy_ev -2582.57193

PM7_Electronic_Energy_ev -14304.32126

PM7_Dipole_Debye 7.57431

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.336

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 190.93

PM7_COSMO_Volue_cubic_ang 204.92

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 14.336

PM7_Energy_Gap_ev 10.296

PM7_Global_Hardness_ev 5.148

PM7_Global_Softness_ev 0.19425019425019424

PM7_Chemical_Potential_ev -9.188

PM7_Electronigativity_ev 9.188

PM7_Back_Donation_Energy_ev -1.287

PM7_Electrophilicity_ev 8.199236985236984

OPENEYE_Name [(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl]ammonium

SMILES C1(C(C(C(C(C1O)O)O)O)O)[NH3+]

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)[NH3+])O

InChI 1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/fC6H14NO5/h7H/q+1

InChI_3D 1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;1.5069,-1.0206,0;

Duplicates ChEBI16181_p7;ChEBI57671;ChEBI81198_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p7.sdf

Formula	C₆H₁₄NO₅
MW	180.18
InChIKey	JXAOTICXQLILTC-VZMSYJBLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-4.29
logP	-4.585
PSA	128.79
MR	38.6161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.54696
PM7_Total_Energy_ev	-2582.57193
PM7_Electronic_Energy_ev	-14304.32126
PM7_Dipole_Debye	7.57431
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.336
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	190.93
PM7_COSMO_Volue_cubic_ang	204.92
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	14.336
PM7_Energy_Gap_ev	10.296
PM7_Global_Hardness_ev	5.148
PM7_Global_Softness_ev	0.19425019425019424
PM7_Chemical_Potential_ev	-9.188
PM7_Electronigativity_ev	9.188
PM7_Back_Donation_Energy_ev	-1.287
PM7_Electrophilicity_ev	8.199236985236984
OPENEYE_Name	[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl]ammonium
SMILES	C1(C(C(C(C(C1O)O)O)O)O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)[NH3+])O
InChI	1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/fC6H14NO5/h7H/q+1
InChI_3D	1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;1.5069,-1.0206,0;
Duplicates	ChEBI16181_p7;ChEBI57671;ChEBI81198_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p7.sdf