CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102509_s0_p0 (2658)

Formula C₁₈H₂₀ClN

MW 285.82

InChIKey JPDOYLRZYOLBPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.86

logP 4.3483

PSA 3.24

MR 85.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.98291

PM7_Total_Energy_ev -2933.66267

PM7_Electronic_Energy_ev -22476.96034

PM7_Dipole_Debye 0.71285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 308.07

PM7_COSMO_Volue_cubic_ang 357.66

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.3140429646482326

OPENEYE_Name (2~{S},4~{R})-4-(2-chlorophenyl)-~{N},~{N}-dimethyl-tetralin-2-amine

SMILES c1ccc2c(c1)CC(CC2c3ccccc3Cl)N(C)C

Canonical_SMILES CN([C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1Cl)C

InChI 1/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3

InChI_3D 1S/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3/t14-,17-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,9,16,10,11,15,12,20,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11s14;s13s14;;;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:0,1.0057,0;;5.3598,-2.4297,0;5.0227,-3.3712,0;.8679,1.5135,0;.8679,-.4978,0;4.7174,-1.6632,0;4.0332,-3.5481,0;1.7358,1.0057,0;1.7371,0,0;3.7279,-1.8401,0;3.3808,-2.7834,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;2.3964,-2.9594,0;-.4337,1.2544,0;-.4327,-.2506,0;5.852,-2.3417,0;5.3456,-3.753,0;.8679,2.0135,0;.8677,-.9978,0;4.888,-1.1932,0;3.8647,-4.0188,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;3.0464,3.097,0;3.8125,3.7398,0;3.1081,3.8015,0;4.9702,3.3183,0;5.1438,2.3335,0;5.5494,2.9127,0;

Duplicates CHEMBL102509_s0_p0;CHEMBL3402683_m2_p0;CHEMBL3402684_m2_p0;CHEMBL3547176_p0;CHEMBL3547177_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p0.sdf

Formula	C₁₈H₂₀ClN
MW	285.82
InChIKey	JPDOYLRZYOLBPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.86
logP	4.3483
PSA	3.24
MR	85.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.98291
PM7_Total_Energy_ev	-2933.66267
PM7_Electronic_Energy_ev	-22476.96034
PM7_Dipole_Debye	0.71285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	308.07
PM7_COSMO_Volue_cubic_ang	357.66
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.3140429646482326
OPENEYE_Name	(2~{S},4~{R})-4-(2-chlorophenyl)-~{N},~{N}-dimethyl-tetralin-2-amine
SMILES	c1ccc2c(c1)CC(CC2c3ccccc3Cl)N(C)C
Canonical_SMILES	CN([C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1Cl)C
InChI	1/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3
InChI_3D	1S/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3/t14-,17-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,9,16,10,11,15,12,20,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11s14;s13s14;;;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:0,1.0057,0;;5.3598,-2.4297,0;5.0227,-3.3712,0;.8679,1.5135,0;.8679,-.4978,0;4.7174,-1.6632,0;4.0332,-3.5481,0;1.7358,1.0057,0;1.7371,0,0;3.7279,-1.8401,0;3.3808,-2.7834,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;2.3964,-2.9594,0;-.4337,1.2544,0;-.4327,-.2506,0;5.852,-2.3417,0;5.3456,-3.753,0;.8679,2.0135,0;.8677,-.9978,0;4.888,-1.1932,0;3.8647,-4.0188,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;3.0464,3.097,0;3.8125,3.7398,0;3.1081,3.8015,0;4.9702,3.3183,0;5.1438,2.3335,0;5.5494,2.9127,0;
Duplicates	CHEMBL102509_s0_p0;CHEMBL3402683_m2_p0;CHEMBL3402684_m2_p0;CHEMBL3547176_p0;CHEMBL3547177_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p0.sdf