CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108153_s0_p0 (8717)

Formula C₁₉H₂₃NO

MW 281.4

InChIKey PHWMWCHFFDWHOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.2294

PSA 32.26

MR 87.6067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.59694

PM7_Total_Energy_ev -3125.60644

PM7_Electronic_Energy_ev -24420.68234

PM7_Dipole_Debye 3.55286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 321.7

PM7_COSMO_Volue_cubic_ang 365.66

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 2.0788397073776976

OPENEYE_Name (3~{S},4~{S})-4-phenyl-3-(propylamino)tetralin-6-ol

SMILES c1ccc(cc1)C2c3cc(ccc3CCC2NCCC)O

Canonical_SMILES CCCN[C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O

InChI 1/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3

InChI_3D 1S/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3/t18-,19-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,13,7,14,19,8,10,9,12,11,16,15,20,21/E:(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;s17;s18;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;7.0266,3.1731,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;7.1134,2.6806,0;6.9398,3.6655,0;7.519,3.2598,0;5.955,3.4919,0;6.1286,2.5071,0;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;-1.2998,1.2519,0;

Duplicates CHEMBL108153_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p0.sdf

Formula	C₁₉H₂₃NO
MW	281.4
InChIKey	PHWMWCHFFDWHOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.2294
PSA	32.26
MR	87.6067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.59694
PM7_Total_Energy_ev	-3125.60644
PM7_Electronic_Energy_ev	-24420.68234
PM7_Dipole_Debye	3.55286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	321.7
PM7_COSMO_Volue_cubic_ang	365.66
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	2.0788397073776976
OPENEYE_Name	(3~{S},4~{S})-4-phenyl-3-(propylamino)tetralin-6-ol
SMILES	c1ccc(cc1)C2c3cc(ccc3CCC2NCCC)O
Canonical_SMILES	CCCN[C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O
InChI	1/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3
InChI_3D	1S/C19H23NO/c1-2-12-20-18-11-9-14-8-10-16(21)13-17(14)19(18)15-6-4-3-5-7-15/h3-8,10,13,18-21H,2,9,11-12H2,1H3/t18-,19-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,13,7,14,19,8,10,9,12,11,16,15,20,21/E:(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;s17;s18;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;7.0266,3.1731,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;7.1134,2.6806,0;6.9398,3.6655,0;7.519,3.2598,0;5.955,3.4919,0;6.1286,2.5071,0;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;-1.2998,1.2519,0;
Duplicates	CHEMBL108153_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108153_s0_p0.sdf