CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189216_p0 (103461)

Formula C₇H₁₅NO₃

MW 161.2

InChIKey FFRMLFVGYPMNPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -0.8619

PSA 86.71

MR 39.8418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.98788

PM7_Total_Energy_ev -2134.85087

PM7_Electronic_Energy_ev -11769.37208

PM7_Dipole_Debye 5.48797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev 2.19

PM7_COSMO_Area_square_ang 188.59

PM7_COSMO_Volue_cubic_ang 200.19

PM7_Electron_Affinity_ev -2.19

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 11.757

PM7_Global_Hardness_ev 5.8785

PM7_Global_Softness_ev 0.17011142298205326

PM7_Chemical_Potential_ev -3.6885

PM7_Electronigativity_ev 3.6885

PM7_Back_Donation_Energy_ev -1.469625

PM7_Electrophilicity_ev 1.1571856978821127

OPENEYE_Name (1~{S},3~{R},4~{S},6~{R})-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol

SMILES C1C(C(CC(C1N)O)O)CO

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

InChI 1/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2

InChI_3D 1S/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6+,7-/m1/s1

AuxInfo 1/0/N:1,2,7,3,4,5,6,8,11,9,10/rA:26cCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.1236,-1.3417,0;-2.5903,1.1954,0;2.5912,.7997,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.0404,1.9719,0;1.0376,.0273,0;.3221,2.3928,0;1.5069,-1.0206,0;.7402,-1.6627,0;-2.9125,1.5778,0;-2.7604,.7252,0;2.9122,.4164,0;-.9574,3.8189,0;2.2581,-2.022,0;

Duplicates ChEBI189216_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p0.sdf

Formula	C₇H₁₅NO₃
MW	161.2
InChIKey	FFRMLFVGYPMNPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-0.8619
PSA	86.71
MR	39.8418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.98788
PM7_Total_Energy_ev	-2134.85087
PM7_Electronic_Energy_ev	-11769.37208
PM7_Dipole_Debye	5.48797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	2.19
PM7_COSMO_Area_square_ang	188.59
PM7_COSMO_Volue_cubic_ang	200.19
PM7_Electron_Affinity_ev	-2.19
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	11.757
PM7_Global_Hardness_ev	5.8785
PM7_Global_Softness_ev	0.17011142298205326
PM7_Chemical_Potential_ev	-3.6885
PM7_Electronigativity_ev	3.6885
PM7_Back_Donation_Energy_ev	-1.469625
PM7_Electrophilicity_ev	1.1571856978821127
OPENEYE_Name	(1~{S},3~{R},4~{S},6~{R})-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol
SMILES	C1C(C(CC(C1N)O)O)CO
Canonical_SMILES	OC[C@H]1C[C@H](N)[C@@H](C[C@@H]1O)O
InChI	1/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2
InChI_3D	1S/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6+,7-/m1/s1
AuxInfo	1/0/N:1,2,7,3,4,5,6,8,11,9,10/rA:26cCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.1236,-1.3417,0;-2.5903,1.1954,0;2.5912,.7997,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.0404,1.9719,0;1.0376,.0273,0;.3221,2.3928,0;1.5069,-1.0206,0;.7402,-1.6627,0;-2.9125,1.5778,0;-2.7604,.7252,0;2.9122,.4164,0;-.9574,3.8189,0;2.2581,-2.022,0;
Duplicates	ChEBI189216_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p0.sdf