CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106996 (7428)

Formula C₁₉H₁₈NO

MW 276.36

InChIKey URMJFOSYOFMDFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 3.8433

PSA 13.11

MR 89.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.05598

PM7_Total_Energy_ev -3050.22217

PM7_Electronic_Energy_ev -21655.64062

PM7_Dipole_Debye 19.34619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.778

PM7_LUMO_Energy_ev -5.222

PM7_COSMO_Area_square_ang 321.21

PM7_COSMO_Volue_cubic_ang 349.48

PM7_Electron_Affinity_ev 5.222

PM7_Ionization_Energy_ev 10.778

PM7_Energy_Gap_ev 5.556

PM7_Global_Hardness_ev 2.778

PM7_Global_Softness_ev 0.3599712023038157

PM7_Chemical_Potential_ev -8

PM7_Electronigativity_ev 8

PM7_Back_Donation_Energy_ev -0.6945

PM7_Electrophilicity_ev 11.519078473722102

OPENEYE_Name 4-[(~{E})-2-(4-methoxy-1-naphthyl)vinyl]-1-methyl-pyridin-1-ium

SMILES c1ccc2c(c1)c(ccc2OC)C=Cc3cc[n+](cc3)C

Canonical_SMILES COc1ccc(c2c1cccc2)/C=C/c1cc[n+](cc1)C

InChI 1/C19H18NO/c1-20-13-11-15(12-14-20)7-8-16-9-10-19(21-2)18-6-4-3-5-17(16)18/h3-14H,1-2H3/q+1

InChI_3D 1S/C19H18NO/c1-20-13-11-15(12-14-20)7-8-16-9-10-19(21-2)18-6-4-3-5-17(16)18/h3-14H,1-2H3/q+1/b8-7+

AuxInfo 1/0/N:18,19,1,2,3,4,17,16,5,6,7,8,9,10,14,13,11,12,15,20,21/E:(11,12)(13,14)/CRV:20+1/rA:39nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d7;s8;d3;d4s11;d5s11;s7d8;d6s12;s13;s14w16;;;s9d10s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;/rC:3.4699,-2.9986,0;3.47,-4.0043,0;2.6019,-2.5009,0;2.6022,-4.5122,0;-.0049,-3.0012,0;-.0035,-4.0069,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-2.9988,0;1.7342,-4.0045,0;.866,-2.5,0;;.8689,-4.5113,0;.866,-1.5,0;0,-1,0;0,3.0104,0;.007,-6.0137,0;0,2.0104,0;.8717,-5.5113,0;3.9025,-2.7479,0;3.9038,-4.253,0;2.602,-2.0009,0;2.6022,-5.0122,0;-.4379,-2.7512,0;-.4364,-4.2571,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.2442,-5.5814,0;-.4253,-6.2649,0;.2582,-6.446,0;

Duplicates CHEMBL106996;CHEMBL166693_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106996.sdf

Formula	C₁₉H₁₈NO
MW	276.36
InChIKey	URMJFOSYOFMDFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	3.8433
PSA	13.11
MR	89.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.05598
PM7_Total_Energy_ev	-3050.22217
PM7_Electronic_Energy_ev	-21655.64062
PM7_Dipole_Debye	19.34619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.778
PM7_LUMO_Energy_ev	-5.222
PM7_COSMO_Area_square_ang	321.21
PM7_COSMO_Volue_cubic_ang	349.48
PM7_Electron_Affinity_ev	5.222
PM7_Ionization_Energy_ev	10.778
PM7_Energy_Gap_ev	5.556
PM7_Global_Hardness_ev	2.778
PM7_Global_Softness_ev	0.3599712023038157
PM7_Chemical_Potential_ev	-8
PM7_Electronigativity_ev	8
PM7_Back_Donation_Energy_ev	-0.6945
PM7_Electrophilicity_ev	11.519078473722102
OPENEYE_Name	4-[(~{E})-2-(4-methoxy-1-naphthyl)vinyl]-1-methyl-pyridin-1-ium
SMILES	c1ccc2c(c1)c(ccc2OC)C=Cc3cc[n+](cc3)C
Canonical_SMILES	COc1ccc(c2c1cccc2)/C=C/c1cc[n+](cc1)C
InChI	1/C19H18NO/c1-20-13-11-15(12-14-20)7-8-16-9-10-19(21-2)18-6-4-3-5-17(16)18/h3-14H,1-2H3/q+1
InChI_3D	1S/C19H18NO/c1-20-13-11-15(12-14-20)7-8-16-9-10-19(21-2)18-6-4-3-5-17(16)18/h3-14H,1-2H3/q+1/b8-7+
AuxInfo	1/0/N:18,19,1,2,3,4,17,16,5,6,7,8,9,10,14,13,11,12,15,20,21/E:(11,12)(13,14)/CRV:20+1/rA:39nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d7;s8;d3;d4s11;d5s11;s7d8;d6s12;s13;s14w16;;;s9d10s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;/rC:3.4699,-2.9986,0;3.47,-4.0043,0;2.6019,-2.5009,0;2.6022,-4.5122,0;-.0049,-3.0012,0;-.0035,-4.0069,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-2.9988,0;1.7342,-4.0045,0;.866,-2.5,0;;.8689,-4.5113,0;.866,-1.5,0;0,-1,0;0,3.0104,0;.007,-6.0137,0;0,2.0104,0;.8717,-5.5113,0;3.9025,-2.7479,0;3.9038,-4.253,0;2.602,-2.0009,0;2.6022,-5.0122,0;-.4379,-2.7512,0;-.4364,-4.2571,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.2442,-5.5814,0;-.4253,-6.2649,0;.2582,-6.446,0;
Duplicates	CHEMBL106996;CHEMBL166693_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106996.sdf