CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199721_p0 (2542712)

Formula C₂₀H₁₉N

MW 273.38

InChIKey CHFPSKKEWQQCPW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.8545

PSA 3.24

MR 92.678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.6368

PM7_Total_Energy_ev -2898.17834

PM7_Electronic_Energy_ev -22226.83383

PM7_Dipole_Debye 1.52336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 307.42

PM7_COSMO_Volue_cubic_ang 351.22

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 2.7141912512716173

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

SMILES c1ccc2c(c1)cccc2C(C)N3Cc4ccccc4C3

Canonical_SMILES C[C@H](c1cccc2c1cccc2)N1Cc2c(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

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/t15-/m1/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/rC:8.2911,2.1019,0;7.2854,2.0992,0;;0,-1.0058,0;8.2984,-1.3729,0;8.7913,1.2354,0;6.78,1.2299,0;8.7971,-.5005,0;.868,.5079,0;.868,-1.5037,0;7.2927,-1.3743,0;8.2958,.3648,0;7.2901,.3634,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;8.5405,2.5353,0;7.0355,2.5322,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5496,-1.8052,0;9.2913,1.2369,0;6.28,1.2285,0;9.2971,-.4991,0;.868,1.0079,0;.8677,-2.0037,0;7.0437,-1.8079,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0359,-2.0035,0;5.0358,-.0035,0;

Duplicates CHEMBL5199721_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.sdf

Formula	C₂₀H₁₉N
MW	273.38
InChIKey	CHFPSKKEWQQCPW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.8545
PSA	3.24
MR	92.678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.6368
PM7_Total_Energy_ev	-2898.17834
PM7_Electronic_Energy_ev	-22226.83383
PM7_Dipole_Debye	1.52336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	307.42
PM7_COSMO_Volue_cubic_ang	351.22
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	2.7141912512716173
OPENEYE_Name	2-[(1~{R})-1-(1-naphthyl)ethyl]isoindoline
SMILES	c1ccc2c(c1)cccc2C(C)N3Cc4ccccc4C3
Canonical_SMILES	C[C@H](c1cccc2c1cccc2)N1Cc2c(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
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/t15-/m1/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/rC:8.2911,2.1019,0;7.2854,2.0992,0;;0,-1.0058,0;8.2984,-1.3729,0;8.7913,1.2354,0;6.78,1.2299,0;8.7971,-.5005,0;.868,.5079,0;.868,-1.5037,0;7.2927,-1.3743,0;8.2958,.3648,0;7.2901,.3634,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;8.5405,2.5353,0;7.0355,2.5322,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5496,-1.8052,0;9.2913,1.2369,0;6.28,1.2285,0;9.2971,-.4991,0;.868,1.0079,0;.8677,-2.0037,0;7.0437,-1.8079,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0359,-2.0035,0;5.0358,-.0035,0;
Duplicates	CHEMBL5199721_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.sdf