CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7039_p7_t0 (3225)

Formula C₁₁H₂₀NO₆

MW 262.28

InChIKey VVTDHOIRNPCGTH-PXENZXIINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.15

logP -3.1527

PSA 123.83

MR 62.4326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.77893

PM7_Total_Energy_ev -3572.23355

PM7_Electronic_Energy_ev -24364.64325

PM7_Dipole_Debye 8.06856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.322

PM7_LUMO_Energy_ev -4.287

PM7_COSMO_Area_square_ang 274.56

PM7_COSMO_Volue_cubic_ang 310.66

PM7_Electron_Affinity_ev 4.287

PM7_Ionization_Energy_ev 13.322

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -8.8045

PM7_Electronigativity_ev 8.8045

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 8.579880492529053

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl]-[(5~{S})-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxo-cyclohexen-1-yl]ammonium

SMILES C1(=C(CC(CC1=O)(CO)O)[NH2+]C(CO)CO)OC

Canonical_SMILES COC1=C([NH2+]C(CO)CO)C[C@@](CC1=O)(O)CO

InChI 1/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/p+1/fC11H20NO6/h12H/q+1

InChI_3D 1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,4,5,9,10,8,11,2,3,1,6,12,16,17,15,13,14,18/E:(4,5)(13,14)/F:m/E:m/rA:38cCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s6;;;s9s10;s2s11;d3;s6;s8;s9;s10;s1s7;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s16;s17;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-1.1275,3.3488,0;-3.0994,.3603,0;-2.0968,-1.3703,0;-2.5981,-.505,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.1275,3.3488,0;-1.7718,4.1135,0;-3.6006,1.2256,0;-1.5956,-2.2356,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.532,.1097,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-2.5295,-1.6209,0;-3.0307,-.7556,0;-1.4822,-.4364,0;.9574,3.8189,0;-2.264,4.0257,0;-4.1006,1.2249,0;-1.0956,-2.2349,0;-1.9834,.4289,0;

Duplicates ChEBI7039_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p7_t0.sdf

Formula	C₁₁H₂₀NO₆
MW	262.28
InChIKey	VVTDHOIRNPCGTH-PXENZXIINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.15
logP	-3.1527
PSA	123.83
MR	62.4326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.77893
PM7_Total_Energy_ev	-3572.23355
PM7_Electronic_Energy_ev	-24364.64325
PM7_Dipole_Debye	8.06856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.322
PM7_LUMO_Energy_ev	-4.287
PM7_COSMO_Area_square_ang	274.56
PM7_COSMO_Volue_cubic_ang	310.66
PM7_Electron_Affinity_ev	4.287
PM7_Ionization_Energy_ev	13.322
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-8.8045
PM7_Electronigativity_ev	8.8045
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	8.579880492529053
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl]-[(5~{S})-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxo-cyclohexen-1-yl]ammonium
SMILES	C1(=C(CC(CC1=O)(CO)O)[NH2+]C(CO)CO)OC
Canonical_SMILES	COC1=C([NH2+]C(CO)CO)C[C@@](CC1=O)(O)CO
InChI	1/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/p+1/fC11H20NO6/h12H/q+1
InChI_3D	1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,4,5,9,10,8,11,2,3,1,6,12,16,17,15,13,14,18/E:(4,5)(13,14)/F:m/E:m/rA:38cCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s6;;;s9s10;s2s11;d3;s6;s8;s9;s10;s1s7;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s16;s17;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-1.1275,3.3488,0;-3.0994,.3603,0;-2.0968,-1.3703,0;-2.5981,-.505,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.1275,3.3488,0;-1.7718,4.1135,0;-3.6006,1.2256,0;-1.5956,-2.2356,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.532,.1097,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-2.5295,-1.6209,0;-3.0307,-.7556,0;-1.4822,-.4364,0;.9574,3.8189,0;-2.264,4.0257,0;-4.1006,1.2249,0;-1.0956,-2.2349,0;-1.9834,.4289,0;
Duplicates	ChEBI7039_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p7_t0.sdf