CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103259_s0_p0 (3362)

Formula C₁₈H₂₀ClN

MW 285.82

InChIKey FNSGKKGXUCTTRV-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 32.21003

PM7_Total_Energy_ev -2933.68228

PM7_Electronic_Energy_ev -22119.49637

PM7_Dipole_Debye 3.71069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 314.33

PM7_COSMO_Volue_cubic_ang 357.27

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.3543172229949003

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

SMILES c1ccc2c(c1)CC(CC2c3ccc(cc3)Cl)N(C)C

Canonical_SMILES CN([C@@H]1Cc2ccccc2[C@@H](C1)c1ccc(cc1)Cl)C

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

InChI_3D 1S/C18H20ClN/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13/h3-10,16,18H,11-12H2,1-2H3/t16-,18+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,9,10,12,16,11,15,20,19/E:(1,2)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s10;;s9s11s14;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;;.8679,1.5135,0;.8679,-.4978,0;4.7123,-1.6642,0;3.3826,-2.7787,0;5.358,-2.4346,0;4.0283,-3.5491,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;5.0192,-3.381,0;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;5.6616,-4.1474,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;4.8829,-1.1942,0;2.89,-2.8645,0;5.8502,-2.3466,0;3.8556,-4.0183,0;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 CHEMBL103259_s0_p0;CHEMBL3402665_m2_p0;CHEMBL3402666_m2_p0;CHEMBL3547151_p0;CHEMBL3547152_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103259_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103259_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103259_s0_p0.sdf

Formula	C₁₈H₂₀ClN
MW	285.82
InChIKey	FNSGKKGXUCTTRV-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	32.21003
PM7_Total_Energy_ev	-2933.68228
PM7_Electronic_Energy_ev	-22119.49637
PM7_Dipole_Debye	3.71069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	314.33
PM7_COSMO_Volue_cubic_ang	357.27
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.3543172229949003
OPENEYE_Name	(2~{S},4~{S})-4-(4-chlorophenyl)-~{N},~{N}-dimethyl-tetralin-2-amine
SMILES	c1ccc2c(c1)CC(CC2c3ccc(cc3)Cl)N(C)C
Canonical_SMILES	CN([C@@H]1Cc2ccccc2[C@@H](C1)c1ccc(cc1)Cl)C
InChI	1/C18H20ClN/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13/h3-10,16,18H,11-12H2,1-2H3
InChI_3D	1S/C18H20ClN/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13/h3-10,16,18H,11-12H2,1-2H3/t16-,18+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,9,10,12,16,11,15,20,19/E:(1,2)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s10;;s9s11s14;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;;.8679,1.5135,0;.8679,-.4978,0;4.7123,-1.6642,0;3.3826,-2.7787,0;5.358,-2.4346,0;4.0283,-3.5491,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;5.0192,-3.381,0;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;5.6616,-4.1474,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;4.8829,-1.1942,0;2.89,-2.8645,0;5.8502,-2.3466,0;3.8556,-4.0183,0;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	CHEMBL103259_s0_p0;CHEMBL3402665_m2_p0;CHEMBL3402666_m2_p0;CHEMBL3547151_p0;CHEMBL3547152_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103259_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103259_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103259_s0_p0.sdf