CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194433 (107660)

Formula C₁₃H₁₉NO₃

MW 237.3

InChIKey FKDSQKXLVIJSAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 3.0869

PSA 75.71

MR 70.0704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.46447

PM7_Total_Energy_ev -2925.27311

PM7_Electronic_Energy_ev -19559.28978

PM7_Dipole_Debye 1.33498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.017

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 272.19

PM7_COSMO_Volue_cubic_ang 301.09

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 8.017

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -3.9605

PM7_Electronigativity_ev 3.9605

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 1.9333859546407002

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

SMILES c1(c(c(c(c(c1O)N)OC)O)CC=C(C)C)C

Canonical_SMILES COc1c(O)c(CC=C(C)C)c(c(c1N)O)C

InChI 1/C13H19NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5,15-16H,6,14H2,1-4H3

InChI_3D 1S/C13H19NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5,15-16H,6,14H2,1-4H3

AuxInfo 1/0/N:10,11,9,12,7,13,8,1,2,3,4,5,6,14,15,16,17/E:(1,2)/rA:36nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s1;s8;s8;;s2s7;s3;s4;s5;s6s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;0,-1,0;-4.3301,-.5075,0;-3.4663,.9937,0;.866,4.2604,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.7604,0;-2.5974,-1.005,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.0795,-.9402,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-3.9663,.993,0;-2.9663,.9945,0;-3.467,1.4937,0;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-2.1673,1.7489,0;

Duplicates ChEBI194433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194433.sdf

Formula	C₁₃H₁₉NO₃
MW	237.3
InChIKey	FKDSQKXLVIJSAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	3.0869
PSA	75.71
MR	70.0704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.46447
PM7_Total_Energy_ev	-2925.27311
PM7_Electronic_Energy_ev	-19559.28978
PM7_Dipole_Debye	1.33498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.017
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	272.19
PM7_COSMO_Volue_cubic_ang	301.09
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	8.017
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-3.9605
PM7_Electronigativity_ev	3.9605
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	1.9333859546407002
OPENEYE_Name	2-amino-3-methoxy-6-methyl-5-(3-methylbut-2-enyl)benzene-1,4-diol
SMILES	c1(c(c(c(c(c1O)N)OC)O)CC=C(C)C)C
Canonical_SMILES	COc1c(O)c(CC=C(C)C)c(c(c1N)O)C
InChI	1/C13H19NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5,15-16H,6,14H2,1-4H3
InChI_3D	1S/C13H19NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5,15-16H,6,14H2,1-4H3
AuxInfo	1/0/N:10,11,9,12,7,13,8,1,2,3,4,5,6,14,15,16,17/E:(1,2)/rA:36nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s1;s8;s8;;s2s7;s3;s4;s5;s6s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;0,-1,0;-4.3301,-.5075,0;-3.4663,.9937,0;.866,4.2604,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.7604,0;-2.5974,-1.005,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.0795,-.9402,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-3.9663,.993,0;-2.9663,.9945,0;-3.467,1.4937,0;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-2.1673,1.7489,0;
Duplicates	ChEBI194433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194433.sdf