CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188727 (2530726)

Formula C₁₆H₁₉NO₃

MW 273.33

InChIKey CHFJSWORMFUINJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.3975

PSA 39.72

MR 79.7107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.58429

PM7_Total_Energy_ev -3292.20667

PM7_Electronic_Energy_ev -22721.56517

PM7_Dipole_Debye 3.57793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 317.97

PM7_COSMO_Volue_cubic_ang 343.29

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.108

PM7_Electronigativity_ev 4.108

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 2.175820526044353

OPENEYE_Name ~{N}-benzyl-3,4,5-trimethoxy-aniline

SMILES c1ccc(cc1)CNc2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1cc(NCc2ccccc2)cc(c1OC)OC

InChI 1/C16H19NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)17-11-12-7-5-4-6-8-12/h4-10,17H,11H2,1-3H3

InChI_3D 1S/C16H19NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)17-11-12-7-5-4-6-8-12/h4-10,17H,11H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,16,8,9,10,11,12,17,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(14,15)(18,19)/rA:39nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;;s8;s9s16;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8631,5.5104,0;-1.7306,4.0079,0;0,2.0104,0;-.866,4.5104,0;-1.7337,6.013,0;-2.6012,4.5105,0;-2.6071,5.5156,0;-.8632,7.5105,0;-4.3332,4.5054,0;-3.4731,7.0156,0;0,3.0104,0;0,4.0104,0;-1.7307,7.013,0;-3.4657,4.0079,0;-3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4297,5.7598,0;-1.7299,3.5079,0;-.6145,7.0767,0;-1.1119,7.9442,0;-.4295,7.7592,0;-4.0845,4.9391,0;-4.5819,4.0716,0;-4.7669,4.7541,0;-3.9731,7.0156,0;-2.9731,7.0156,0;-3.4731,7.5156,0;.5,3.0104,0;-.5,3.0104,0;.433,4.2604,0;

Duplicates CHEMBL5188727

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188727.sdf

Formula	C₁₆H₁₉NO₃
MW	273.33
InChIKey	CHFJSWORMFUINJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.3975
PSA	39.72
MR	79.7107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.58429
PM7_Total_Energy_ev	-3292.20667
PM7_Electronic_Energy_ev	-22721.56517
PM7_Dipole_Debye	3.57793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	317.97
PM7_COSMO_Volue_cubic_ang	343.29
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.108
PM7_Electronigativity_ev	4.108
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	2.175820526044353
OPENEYE_Name	~{N}-benzyl-3,4,5-trimethoxy-aniline
SMILES	c1ccc(cc1)CNc2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1cc(NCc2ccccc2)cc(c1OC)OC
InChI	1/C16H19NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)17-11-12-7-5-4-6-8-12/h4-10,17H,11H2,1-3H3
InChI_3D	1S/C16H19NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)17-11-12-7-5-4-6-8-12/h4-10,17H,11H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,16,8,9,10,11,12,17,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(14,15)(18,19)/rA:39nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;;s8;s9s16;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8631,5.5104,0;-1.7306,4.0079,0;0,2.0104,0;-.866,4.5104,0;-1.7337,6.013,0;-2.6012,4.5105,0;-2.6071,5.5156,0;-.8632,7.5105,0;-4.3332,4.5054,0;-3.4731,7.0156,0;0,3.0104,0;0,4.0104,0;-1.7307,7.013,0;-3.4657,4.0079,0;-3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4297,5.7598,0;-1.7299,3.5079,0;-.6145,7.0767,0;-1.1119,7.9442,0;-.4295,7.7592,0;-4.0845,4.9391,0;-4.5819,4.0716,0;-4.7669,4.7541,0;-3.9731,7.0156,0;-2.9731,7.0156,0;-3.4731,7.5156,0;.5,3.0104,0;-.5,3.0104,0;.433,4.2604,0;
Duplicates	CHEMBL5188727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188727.sdf