CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105717 (5931)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey WQXQPDXDFLLXGB-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 7

Unbranched_Chain 4

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 3.91

logP 3.9107

PSA 39.72

MR 89.6427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.63696

PM7_Total_Energy_ev -3564.42141

PM7_Electronic_Energy_ev -24338.94142

PM7_Dipole_Debye 2.65321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.692

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 354.99

PM7_COSMO_Volue_cubic_ang 376.56

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 7.692

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -3.9945

PM7_Electronigativity_ev 3.9945

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.1576781947261665

OPENEYE_Name ~{N}-[(~{E})-3-(3,4-dimethoxyphenyl)allyl]-4-methoxy-aniline

SMILES c1cc(c(cc1C=CCNc2ccc(cc2)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)NC/C=C/c1ccc(c(c1)OC)OC

InChI 1/C18H21NO3/c1-20-16-9-7-15(8-10-16)19-12-4-5-14-6-11-17(21-2)18(13-14)22-3/h4-11,13,19H,12H2,1-3H3

InChI_3D 1S/C18H21NO3/c1-20-16-9-7-15(8-10-16)19-12-4-5-14-6-11-17(21-2)18(13-14)22-3/h4-11,13,19H,12H2,1-3H3/b5-4+

AuxInfo 1/0/N:15,16,17,14,13,1,2,3,5,6,4,18,7,8,9,10,11,12,19,20,21,22/E:(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;;;;s14;s9s18;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;5.1955,-2.0063,0;3.4605,-2.0038,0;-.8675,.4975,0;5.194,-3.0115,0;3.459,-3.009,0;.8675,1.5027,0;.8675,.4975,0;4.3287,-1.5075,0;4.3258,-3.5179,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;5.1896,-5.0192,0;-2.3886,3.3732,0;.866,3.5104,0;3.4648,-.0063,0;4.3301,-.5075,0;4.3243,-4.5179,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;5.6285,-1.7563,0;3.0282,-1.7525,0;-1.3001,.2469,0;5.6274,-3.2608,0;3.0249,-3.2571,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.4403,-4.5865,0;4.939,-5.4518,0;5.6223,-5.2698,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.7155,.4264,0;3.2142,-.4389,0;4.7635,-.2582,0;

Duplicates CHEMBL105717

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105717.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	WQXQPDXDFLLXGB-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	7
Unbranched_Chain	4
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	3.91
logP	3.9107
PSA	39.72
MR	89.6427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.63696
PM7_Total_Energy_ev	-3564.42141
PM7_Electronic_Energy_ev	-24338.94142
PM7_Dipole_Debye	2.65321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.692
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	354.99
PM7_COSMO_Volue_cubic_ang	376.56
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	7.692
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-3.9945
PM7_Electronigativity_ev	3.9945
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.1576781947261665
OPENEYE_Name	~{N}-[(~{E})-3-(3,4-dimethoxyphenyl)allyl]-4-methoxy-aniline
SMILES	c1cc(c(cc1C=CCNc2ccc(cc2)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)NC/C=C/c1ccc(c(c1)OC)OC
InChI	1/C18H21NO3/c1-20-16-9-7-15(8-10-16)19-12-4-5-14-6-11-17(21-2)18(13-14)22-3/h4-11,13,19H,12H2,1-3H3
InChI_3D	1S/C18H21NO3/c1-20-16-9-7-15(8-10-16)19-12-4-5-14-6-11-17(21-2)18(13-14)22-3/h4-11,13,19H,12H2,1-3H3/b5-4+
AuxInfo	1/0/N:15,16,17,14,13,1,2,3,5,6,4,18,7,8,9,10,11,12,19,20,21,22/E:(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;;;;s14;s9s18;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;5.1955,-2.0063,0;3.4605,-2.0038,0;-.8675,.4975,0;5.194,-3.0115,0;3.459,-3.009,0;.8675,1.5027,0;.8675,.4975,0;4.3287,-1.5075,0;4.3258,-3.5179,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;5.1896,-5.0192,0;-2.3886,3.3732,0;.866,3.5104,0;3.4648,-.0063,0;4.3301,-.5075,0;4.3243,-4.5179,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;5.6285,-1.7563,0;3.0282,-1.7525,0;-1.3001,.2469,0;5.6274,-3.2608,0;3.0249,-3.2571,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.4403,-4.5865,0;4.939,-5.4518,0;5.6223,-5.2698,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.7155,.4264,0;3.2142,-.4389,0;4.7635,-.2582,0;
Duplicates	CHEMBL105717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105717.sdf