CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189216_p7 (103462)

Formula C₇H₁₆NO₃

MW 162.21

InChIKey FFRMLFVGYPMNPT-ITGDLXPWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -2.279

PSA 88.33

MR 41.0995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.30223

PM7_Total_Energy_ev -2142.06482

PM7_Electronic_Energy_ev -12090.68768

PM7_Dipole_Debye 6.16132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.7

PM7_LUMO_Energy_ev -3.614

PM7_COSMO_Area_square_ang 190.77

PM7_COSMO_Volue_cubic_ang 202.05

PM7_Electron_Affinity_ev 3.614

PM7_Ionization_Energy_ev 13.7

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -8.657

PM7_Electronigativity_ev 8.657

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 7.430462918897482

OPENEYE_Name [(1~{S},2~{R},4~{S},5~{R})-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]ammonium

SMILES C1C(C(CC(C1[NH3+])O)O)CO

Canonical_SMILES OC[C@H]1C[C@H]([NH3+])[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/p+1/fC7H16NO3/h8H/q+1

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

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,11,9,10/F:m/rA:27cCCCCCCCN+OOOHHHHHHHHHHHHHHHH/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;s8;/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;-2.6781,1.6877,0;-2.5025,.7032,0;2.9122,.4164,0;-.9574,3.8189,0;2.2581,-2.022,0;-3.0825,1.1076,0;

Duplicates ChEBI189216_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p7.sdf

Formula	C₇H₁₆NO₃
MW	162.21
InChIKey	FFRMLFVGYPMNPT-ITGDLXPWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-2.279
PSA	88.33
MR	41.0995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.30223
PM7_Total_Energy_ev	-2142.06482
PM7_Electronic_Energy_ev	-12090.68768
PM7_Dipole_Debye	6.16132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.7
PM7_LUMO_Energy_ev	-3.614
PM7_COSMO_Area_square_ang	190.77
PM7_COSMO_Volue_cubic_ang	202.05
PM7_Electron_Affinity_ev	3.614
PM7_Ionization_Energy_ev	13.7
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-8.657
PM7_Electronigativity_ev	8.657
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	7.430462918897482
OPENEYE_Name	[(1~{S},2~{R},4~{S},5~{R})-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]ammonium
SMILES	C1C(C(CC(C1[NH3+])O)O)CO
Canonical_SMILES	OC[C@H]1C[C@H]([NH3+])[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/p+1/fC7H16NO3/h8H/q+1
InChI_3D	1S/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2/p+1/t4-,5+,6+,7-/m1/s1
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,11,9,10/F:m/rA:27cCCCCCCCN+OOOHHHHHHHHHHHHHHHH/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;s8;/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;-2.6781,1.6877,0;-2.5025,.7032,0;2.9122,.4164,0;-.9574,3.8189,0;2.2581,-2.022,0;-3.0825,1.1076,0;
Duplicates	ChEBI189216_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189216_p7.sdf