CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194432_p0 (107658)

Formula C₁₃H₁₇NO₃

MW 235.28

InChIKey BMIVXVNCYCTSRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.328

PSA 69.39

MR 65.2614

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.15831

PM7_Total_Energy_ev -2897.29786

PM7_Electronic_Energy_ev -18971.11331

PM7_Dipole_Debye 1.93999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 266.61

PM7_COSMO_Volue_cubic_ang 296.77

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 3.553423632757155

OPENEYE_Name 2-amino-3-methoxy-6-methyl-5-(3-methylbut-2-enyl)-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)C)C

Canonical_SMILES COC1=C(N)C(=O)C(=C(C1=O)CC=C(C)C)C

InChI 1/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3

InChI_3D 1S/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3

AuxInfo 1/0/N:10,11,9,12,7,13,8,1,2,3,5,6,4,14,15,16,17/E:(1,2)/rA:34nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s1;s8;s8;;s2s7;s3;d5;d6;s4s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;2.3886,3.3732,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-2.604,2.9976,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.7321,-.5038,0;2.1662,.2456,0;

Duplicates ChEBI194432_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p0.sdf

Formula	C₁₃H₁₇NO₃
MW	235.28
InChIKey	BMIVXVNCYCTSRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.328
PSA	69.39
MR	65.2614
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.15831
PM7_Total_Energy_ev	-2897.29786
PM7_Electronic_Energy_ev	-18971.11331
PM7_Dipole_Debye	1.93999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	266.61
PM7_COSMO_Volue_cubic_ang	296.77
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	3.553423632757155
OPENEYE_Name	2-amino-3-methoxy-6-methyl-5-(3-methylbut-2-enyl)-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)C)C
Canonical_SMILES	COC1=C(N)C(=O)C(=C(C1=O)CC=C(C)C)C
InChI	1/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3
InChI_3D	1S/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3
AuxInfo	1/0/N:10,11,9,12,7,13,8,1,2,3,5,6,4,14,15,16,17/E:(1,2)/rA:34nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s1;s8;s8;;s2s7;s3;d5;d6;s4s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;2.3886,3.3732,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-2.604,2.9976,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.7321,-.5038,0;2.1662,.2456,0;
Duplicates	ChEBI194432_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p0.sdf