CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104622_s0_p0 (4801)

Formula C₁₉H₂₃N

MW 265.4

InChIKey WUBABGHLEBDGMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

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 4.74

logP 4.085

PSA 3.24

MR 85.678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.30336

PM7_Total_Energy_ev -2829.82966

PM7_Electronic_Energy_ev -22807.76766

PM7_Dipole_Debye 2.49176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 300.36

PM7_COSMO_Volue_cubic_ang 356.02

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -4.1395

PM7_Electronigativity_ev 4.1395

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 1.9182201108250307

OPENEYE_Name (5~{S},7~{S})-~{N},~{N}-dimethyl-5-phenyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-7-amine

SMILES c1ccc(cc1)C2c3ccccc3CCC(C2)N(C)C

Canonical_SMILES CN([C@H]1CCc2c([C@@H](C1)c1ccccc1)cccc2)C

InChI 1/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3

InChI_3D 1S/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/t17-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,9,13,14,15,10,11,17,12,16,20/E:(1,2)(4,5)(8,9)/rA:43cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s13;;s10s12s15;s14s15;;;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;3.9567,-.5076,0;3.9596,.4979,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0837,-1.0052,0;3.0895,1.006,0;.6725,2.7199,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;;-2.3004,-.7217,0;-1.2228,-2.0778,0;-1.3701,-1.0887,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;4.3887,-.7594,0;4.3936,.7462,0;1.734,3.5159,0;-.6128,2.3909,0;3.0816,-1.5052,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-.391,.3116,0;-2.1169,-.2566,0;-2.4838,-1.1868,0;-2.7655,-.5382,0;-1.7174,-2.1514,0;-1.1492,-2.5723,0;-.7283,-2.0041,0;

Duplicates CHEMBL104622_s0_p0;CHEMBL126771_p0;CHEMBL126821_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p0.sdf

Formula	C₁₉H₂₃N
MW	265.4
InChIKey	WUBABGHLEBDGMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
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	4.74
logP	4.085
PSA	3.24
MR	85.678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.30336
PM7_Total_Energy_ev	-2829.82966
PM7_Electronic_Energy_ev	-22807.76766
PM7_Dipole_Debye	2.49176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	300.36
PM7_COSMO_Volue_cubic_ang	356.02
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-4.1395
PM7_Electronigativity_ev	4.1395
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	1.9182201108250307
OPENEYE_Name	(5~{S},7~{S})-~{N},~{N}-dimethyl-5-phenyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-7-amine
SMILES	c1ccc(cc1)C2c3ccccc3CCC(C2)N(C)C
Canonical_SMILES	CN([C@H]1CCc2c([C@@H](C1)c1ccccc1)cccc2)C
InChI	1/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3
InChI_3D	1S/C19H23N/c1-20(2)17-13-12-16-10-6-7-11-18(16)19(14-17)15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/t17-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,9,13,14,15,10,11,17,12,16,20/E:(1,2)(4,5)(8,9)/rA:43cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s13;;s10s12s15;s14s15;;;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;3.9567,-.5076,0;3.9596,.4979,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0837,-1.0052,0;3.0895,1.006,0;.6725,2.7199,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;;-2.3004,-.7217,0;-1.2228,-2.0778,0;-1.3701,-1.0887,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;4.3887,-.7594,0;4.3936,.7462,0;1.734,3.5159,0;-.6128,2.3909,0;3.0816,-1.5052,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-.391,.3116,0;-2.1169,-.2566,0;-2.4838,-1.1868,0;-2.7655,-.5382,0;-1.7174,-2.1514,0;-1.1492,-2.5723,0;-.7283,-2.0041,0;
Duplicates	CHEMBL104622_s0_p0;CHEMBL126771_p0;CHEMBL126821_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104622_s0_p0.sdf