CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103333 (3441)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey OLJMYPWQKWSRDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.3546

PSA 53.71

MR 90.6584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.68339

PM7_Total_Energy_ev -3564.87091

PM7_Electronic_Energy_ev -27079.40615

PM7_Dipole_Debye 3.14323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 322.88

PM7_COSMO_Volue_cubic_ang 376.62

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.2235

PM7_Electronigativity_ev 4.2235

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.22058412174779

OPENEYE_Name 2-methyl-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]aniline

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)N)C

Canonical_SMILES COc1cc(/C=Cc2ccc(c(c2)N)C)cc(c1OC)OC

InChI 1/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3

InChI_3D 1S/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3/b8-7-

AuxInfo 1/0/N:15,16,17,18,2,1,13,14,3,4,5,8,6,7,9,10,11,12,19,20,21,22/E:(2,3)(10,11)(16,17)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;s7w13;s8;;;;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;0,3.0104,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates CHEMBL103333;CHEMBL545736_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103333.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	OLJMYPWQKWSRDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.3546
PSA	53.71
MR	90.6584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.68339
PM7_Total_Energy_ev	-3564.87091
PM7_Electronic_Energy_ev	-27079.40615
PM7_Dipole_Debye	3.14323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	322.88
PM7_COSMO_Volue_cubic_ang	376.62
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.2235
PM7_Electronigativity_ev	4.2235
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.22058412174779
OPENEYE_Name	2-methyl-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]aniline
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)N)C
Canonical_SMILES	COc1cc(/C=Cc2ccc(c(c2)N)C)cc(c1OC)OC
InChI	1/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3
InChI_3D	1S/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3/b8-7-
AuxInfo	1/0/N:15,16,17,18,2,1,13,14,3,4,5,8,6,7,9,10,11,12,19,20,21,22/E:(2,3)(10,11)(16,17)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;s7w13;s8;;;;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;0,3.0104,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	CHEMBL103333;CHEMBL545736_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103333.sdf