CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104945_s0_p0 (5134)

Formula C₁₈H₂₁N

MW 251.37

InChIKey DXJUCAUQIHNOAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

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 4.25

logP 3.6949

PSA 3.24

MR 80.871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.95928

PM7_Total_Energy_ev -2680.11456

PM7_Electronic_Energy_ev -20430.99875

PM7_Dipole_Debye 1.83704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 294.66

PM7_COSMO_Volue_cubic_ang 334.74

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 1.9892595190380762

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

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)N(C)C

Canonical_SMILES CN([C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1)C

InChI 1/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3

InChI_3D 1S/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/t16-,18+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,19/E:(1,2)(4,5)(8,9)/rA:40cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;;;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;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;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;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 CHEMBL104945_s0_p0;CHEMBL127307_p0;CHEMBL340199_p0;CHEMBL553745_m2_s0_p0;CHEMBL3402679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p0.sdf

Formula	C₁₈H₂₁N
MW	251.37
InChIKey	DXJUCAUQIHNOAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
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	4.25
logP	3.6949
PSA	3.24
MR	80.871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.95928
PM7_Total_Energy_ev	-2680.11456
PM7_Electronic_Energy_ev	-20430.99875
PM7_Dipole_Debye	1.83704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	294.66
PM7_COSMO_Volue_cubic_ang	334.74
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	1.9892595190380762
OPENEYE_Name	(2~{S},4~{S})-~{N},~{N}-dimethyl-4-phenyl-tetralin-2-amine
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)N(C)C
Canonical_SMILES	CN([C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1)C
InChI	1/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3
InChI_3D	1S/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/t16-,18+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,19/E:(1,2)(4,5)(8,9)/rA:40cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;;;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;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;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;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	CHEMBL104945_s0_p0;CHEMBL127307_p0;CHEMBL340199_p0;CHEMBL553745_m2_s0_p0;CHEMBL3402679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p0.sdf