CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16181_p0 (5447)

Formula C₆H₁₃NO₅

MW 179.17

InChIKey JXAOTICXQLILTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -4.29

logP -3.1679

PSA 127.17

MR 37.3584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.46662

PM7_Total_Energy_ev -2575.63825

PM7_Electronic_Energy_ev -13992.41131

PM7_Dipole_Debye 1.19541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.603

PM7_LUMO_Energy_ev 1.557

PM7_COSMO_Area_square_ang 187.69

PM7_COSMO_Volue_cubic_ang 201.31

PM7_Electron_Affinity_ev -1.557

PM7_Ionization_Energy_ev 10.603

PM7_Energy_Gap_ev 12.16

PM7_Global_Hardness_ev 6.08

PM7_Global_Softness_ev 0.16447368421052633

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.52

PM7_Electrophilicity_ev 1.6823625822368422

OPENEYE_Name (1~{R},2~{S},4~{R},5~{S})-6-aminocyclohexane-1,2,3,4,5-pentol

SMILES C1(C(C(C(C(C1O)O)O)O)O)N

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

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(8,9)(10,11)/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/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;/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;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI16181_p0;ChEBI81198_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p0.sdf

Formula	C₆H₁₃NO₅
MW	179.17
InChIKey	JXAOTICXQLILTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-4.29
logP	-3.1679
PSA	127.17
MR	37.3584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.46662
PM7_Total_Energy_ev	-2575.63825
PM7_Electronic_Energy_ev	-13992.41131
PM7_Dipole_Debye	1.19541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.603
PM7_LUMO_Energy_ev	1.557
PM7_COSMO_Area_square_ang	187.69
PM7_COSMO_Volue_cubic_ang	201.31
PM7_Electron_Affinity_ev	-1.557
PM7_Ionization_Energy_ev	10.603
PM7_Energy_Gap_ev	12.16
PM7_Global_Hardness_ev	6.08
PM7_Global_Softness_ev	0.16447368421052633
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.52
PM7_Electrophilicity_ev	1.6823625822368422
OPENEYE_Name	(1~{R},2~{S},4~{R},5~{S})-6-aminocyclohexane-1,2,3,4,5-pentol
SMILES	C1(C(C(C(C(C1O)O)O)O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](N)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2
InChI_3D	1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(8,9)(10,11)/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/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;/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;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI16181_p0;ChEBI81198_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16181_p0.sdf