CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195732_p0 (2538461)

Formula C₂₀H₂₀N₂

MW 288.39

InChIKey ACPOODLHCRRVEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.0179

PSA 29.26

MR 97.0824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.83013

PM7_Total_Energy_ev -3098.0982

PM7_Electronic_Energy_ev -24079.4971

PM7_Dipole_Debye 1.79767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 321.15

PM7_COSMO_Volue_cubic_ang 366.8

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 2.5787050974112624

OPENEYE_Name (2~{R})-2-[(1~{R})-1-(1-naphthyl)ethyl]isoindolin-5-amine

SMILES c1ccc2c(c1)cccc2C(C)N3Cc4ccc(cc4C3)N

Canonical_SMILES Nc1ccc2c(c1)CN(C2)[C@@H](c1cccc2c1cccc2)C

InChI 1/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3

InChI_3D 1S/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,6,5,8,7,9,10,17,18,20,11,13,14,16,15,12,22,21/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s10d13;d8s12;s9d10;s13;s14;;s15s19;s17s18s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:7.5411,2.1019,0;6.5354,2.0991,0;7.5484,-1.3729,0;8.0413,1.2353,0;6.03,1.2298,0;8.0471,-.5006,0;.868,.5079,0;6.5427,-1.3744,0;;.868,-1.5037,0;7.5458,.3648,0;6.5401,.3633,0;1.736,0,0;1.736,-1.0071,0;6.0358,-.5034,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-1.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;-.8653,-1.507,0;7.7905,2.5352,0;6.2855,2.5322,0;7.7996,-1.8052,0;8.5413,1.2369,0;5.53,1.2285,0;8.5471,-.4991,0;.868,1.0079,0;6.2937,-1.808,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2859,-2.0035,0;4.2858,-.0035,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5195732_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p0.sdf

Formula	C₂₀H₂₀N₂
MW	288.39
InChIKey	ACPOODLHCRRVEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.0179
PSA	29.26
MR	97.0824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.83013
PM7_Total_Energy_ev	-3098.0982
PM7_Electronic_Energy_ev	-24079.4971
PM7_Dipole_Debye	1.79767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	321.15
PM7_COSMO_Volue_cubic_ang	366.8
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	2.5787050974112624
OPENEYE_Name	(2~{R})-2-[(1~{R})-1-(1-naphthyl)ethyl]isoindolin-5-amine
SMILES	c1ccc2c(c1)cccc2C(C)N3Cc4ccc(cc4C3)N
Canonical_SMILES	Nc1ccc2c(c1)CN(C2)[C@@H](c1cccc2c1cccc2)C
InChI	1/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3
InChI_3D	1S/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,6,5,8,7,9,10,17,18,20,11,13,14,16,15,12,22,21/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s10d13;d8s12;s9d10;s13;s14;;s15s19;s17s18s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:7.5411,2.1019,0;6.5354,2.0991,0;7.5484,-1.3729,0;8.0413,1.2353,0;6.03,1.2298,0;8.0471,-.5006,0;.868,.5079,0;6.5427,-1.3744,0;;.868,-1.5037,0;7.5458,.3648,0;6.5401,.3633,0;1.736,0,0;1.736,-1.0071,0;6.0358,-.5034,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-1.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;-.8653,-1.507,0;7.7905,2.5352,0;6.2855,2.5322,0;7.7996,-1.8052,0;8.5413,1.2369,0;5.53,1.2285,0;8.5471,-.4991,0;.868,1.0079,0;6.2937,-1.808,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2859,-2.0035,0;4.2858,-.0035,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5195732_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p0.sdf