CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199721_p7 (2542713)

Formula C₂₀H₂₀N

MW 274.38

InChIKey CHFPSKKEWQQCPW-WUPVFMDKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 5.0687

PSA 4.44

MR 93.6407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.38552

PM7_Total_Energy_ev -2905.6428

PM7_Electronic_Energy_ev -22728.80088

PM7_Dipole_Debye 4.67637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.739

PM7_LUMO_Energy_ev -4.039

PM7_COSMO_Area_square_ang 308.93

PM7_COSMO_Volue_cubic_ang 353.6

PM7_Electron_Affinity_ev 4.039

PM7_Ionization_Energy_ev 11.739

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -7.889

PM7_Electronigativity_ev 7.889

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 8.08263909090909

OPENEYE_Name 2-[(1~{R})-1-(1-naphthyl)ethyl]isoindolin-2-ium

SMILES c1ccc2c(c1)cccc2C(C)[NH+]3Cc4ccccc4C3

Canonical_SMILES C[C@H](c1cccc2c1cccc2)[NH+]1Cc2c(C1)cccc2

InChI 1/C20H19N/c1-15(21-13-17-8-2-3-9-18(17)14-21)19-12-6-10-16-7-4-5-11-20(16)19/h2-12,15H,13-14H2,1H3/p+1/fC20H20N/h21H/q+1

InChI_3D 1S/C20H19N/c1-15(21-13-17-8-2-3-9-18(17)14-21)19-12-6-10-16-7-4-5-11-20(16)19/h2-12,15H,13-14H2,1H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:19,3,4,1,2,5,6,9,10,8,7,11,17,18,20,12,14,15,16,13,21/E:(2,3)(8,9)(13,14)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;s15;;s16s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s19;s20;s21;/rC:8.7006,-.0082,0;8.0256,.7373,0;;0,-1.0058,0;6.1233,-2.3388,0;8.3914,-.9597,0;7.0415,.5312,0;7.1053,-2.1256,0;.868,.5079,0;.868,-1.5037,0;5.4493,-1.5924,0;7.4129,-1.1741,0;6.7389,-.4277,0;1.736,0,0;1.736,-1.0071,0;5.7573,-.6329,0;2.6938,.311,0;2.6938,-1.3184,0;5.3293,1.3367,0;4.5862,.6675,0;3.2858,-.5036,0;9.1896,.0964,0;8.1802,1.2128,0;-.4337,.2487,0;-.4327,-1.2564,0;5.9702,-2.8147,0;8.7271,-1.3303,0;6.7059,.9019,0;7.4409,-2.4963,0;.868,1.0079,0;.8677,-2.0037,0;4.9605,-1.6975,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.6639,.9651,0;4.9947,1.7082,0;5.7008,1.6713,0;4.2516,1.039,0;3.6574,-.8382,0;

Duplicates CHEMBL5199721_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.sdf

Formula	C₂₀H₂₀N
MW	274.38
InChIKey	CHFPSKKEWQQCPW-WUPVFMDKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	5.0687
PSA	4.44
MR	93.6407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.38552
PM7_Total_Energy_ev	-2905.6428
PM7_Electronic_Energy_ev	-22728.80088
PM7_Dipole_Debye	4.67637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.739
PM7_LUMO_Energy_ev	-4.039
PM7_COSMO_Area_square_ang	308.93
PM7_COSMO_Volue_cubic_ang	353.6
PM7_Electron_Affinity_ev	4.039
PM7_Ionization_Energy_ev	11.739
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-7.889
PM7_Electronigativity_ev	7.889
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	8.08263909090909
OPENEYE_Name	2-[(1~{R})-1-(1-naphthyl)ethyl]isoindolin-2-ium
SMILES	c1ccc2c(c1)cccc2C(C)[NH+]3Cc4ccccc4C3
Canonical_SMILES	C[C@H](c1cccc2c1cccc2)[NH+]1Cc2c(C1)cccc2
InChI	1/C20H19N/c1-15(21-13-17-8-2-3-9-18(17)14-21)19-12-6-10-16-7-4-5-11-20(16)19/h2-12,15H,13-14H2,1H3/p+1/fC20H20N/h21H/q+1
InChI_3D	1S/C20H19N/c1-15(21-13-17-8-2-3-9-18(17)14-21)19-12-6-10-16-7-4-5-11-20(16)19/h2-12,15H,13-14H2,1H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:19,3,4,1,2,5,6,9,10,8,7,11,17,18,20,12,14,15,16,13,21/E:(2,3)(8,9)(13,14)(17,18)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;s15;;s16s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s19;s20;s21;/rC:8.7006,-.0082,0;8.0256,.7373,0;;0,-1.0058,0;6.1233,-2.3388,0;8.3914,-.9597,0;7.0415,.5312,0;7.1053,-2.1256,0;.868,.5079,0;.868,-1.5037,0;5.4493,-1.5924,0;7.4129,-1.1741,0;6.7389,-.4277,0;1.736,0,0;1.736,-1.0071,0;5.7573,-.6329,0;2.6938,.311,0;2.6938,-1.3184,0;5.3293,1.3367,0;4.5862,.6675,0;3.2858,-.5036,0;9.1896,.0964,0;8.1802,1.2128,0;-.4337,.2487,0;-.4327,-1.2564,0;5.9702,-2.8147,0;8.7271,-1.3303,0;6.7059,.9019,0;7.4409,-2.4963,0;.868,1.0079,0;.8677,-2.0037,0;4.9605,-1.6975,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.6639,.9651,0;4.9947,1.7082,0;5.7008,1.6713,0;4.2516,1.039,0;3.6574,-.8382,0;
Duplicates	CHEMBL5199721_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.sdf