CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32542_s0_p7 (10329)

Formula C₇H₁₆NO₄

MW 178.21

InChIKey VXWORWYFOFDZLY-GVCIRQQPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -2.9913

PSA 86.53

MR 42.3168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.4661

PM7_Total_Energy_ev -2436.95119

PM7_Electronic_Energy_ev -14300.73883

PM7_Dipole_Debye 6.75089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.045

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 197.08

PM7_COSMO_Volue_cubic_ang 214.68

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 14.045

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -8.979

PM7_Electronigativity_ev 8.979

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 7.957208941966048

OPENEYE_Name methyl-[(2~{R},3~{R},4~{R},5~{R})-2,3,5-trihydroxy-5-methyl-tetrahydropyran-4-yl]ammonium

SMILES C1C(C(C(C(O1)O)O)[NH2+]C)(C)O

Canonical_SMILES C[NH2+][C@@H]1[C@@H](O)[C@H](O)OC[C@]1(C)O

InChI 1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/p+1/fC7H16NO4/h8H/q+1

InChI_3D 1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/p+1/t4-,5-,6-,7+/m1/s1

AuxInfo 1/1/N:6,7,1,3,2,4,5,8,10,11,12,9/F:m/rA:28cCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s5;;s2s7;s1s4;s3;s4;s5;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s8;/rC:.8675,1.5027,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-.1246,-1.4087,0;.642,-.7667,0;0,2.0104,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.4629,-1.1481,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;1.0254,-.4456,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.9551,-1.2359,0;.9631,-1.15,0;

Duplicates ChEBI32542_s0_p7;ChEBI42754_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p7.sdf

Formula	C₇H₁₆NO₄
MW	178.21
InChIKey	VXWORWYFOFDZLY-GVCIRQQPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-2.9913
PSA	86.53
MR	42.3168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.4661
PM7_Total_Energy_ev	-2436.95119
PM7_Electronic_Energy_ev	-14300.73883
PM7_Dipole_Debye	6.75089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.045
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	197.08
PM7_COSMO_Volue_cubic_ang	214.68
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	14.045
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-8.979
PM7_Electronigativity_ev	8.979
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	7.957208941966048
OPENEYE_Name	methyl-[(2~{R},3~{R},4~{R},5~{R})-2,3,5-trihydroxy-5-methyl-tetrahydropyran-4-yl]ammonium
SMILES	C1C(C(C(C(O1)O)O)[NH2+]C)(C)O
Canonical_SMILES	C[NH2+][C@@H]1[C@@H](O)[C@H](O)OC[C@]1(C)O
InChI	1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/p+1/fC7H16NO4/h8H/q+1
InChI_3D	1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/p+1/t4-,5-,6-,7+/m1/s1
AuxInfo	1/1/N:6,7,1,3,2,4,5,8,10,11,12,9/F:m/rA:28cCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s5;;s2s7;s1s4;s3;s4;s5;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;s8;/rC:.8675,1.5027,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-.1246,-1.4087,0;.642,-.7667,0;0,2.0104,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.4629,-1.1481,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;1.0254,-.4456,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.9551,-1.2359,0;.9631,-1.15,0;
Duplicates	ChEBI32542_s0_p7;ChEBI42754_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p7.sdf