CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105645_s0_p0 (5850)

Formula C₁₈H₂₁NO₂

MW 283.37

InChIKey IFDQCFBQHUVXHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.1061

PSA 43.7

MR 84.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.27784

PM7_Total_Energy_ev -3270.66995

PM7_Electronic_Energy_ev -24668.14628

PM7_Dipole_Debye 3.10744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 313.57

PM7_COSMO_Volue_cubic_ang 357.26

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.2995

PM7_Electronigativity_ev 4.2995

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.1618173605426265

OPENEYE_Name (1~{S},3~{S})-3-(dimethylamino)-1-phenyl-tetralin-6,7-diol

SMILES c1ccc(cc1)C2c3cc(c(cc3CC(C2)N(C)C)O)O

Canonical_SMILES CN([C@@H]1Cc2cc(O)c(cc2[C@@H](C1)c1ccccc1)O)C

InChI 1/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3

InChI_3D 1S/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3/t14-,15+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,13,6,14,7,8,9,16,15,10,11,12,19,20,21/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;;s8s10s14;s13s14;;;s16s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;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;0,1.0057,0;;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;-.8675,1.5032,0;-.8653,-.5012,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;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;-1.2998,1.2519,0;-.8646,-1.0012,0;

Duplicates CHEMBL105645_s0_p0;CHEMBL543134_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p0.sdf

Formula	C₁₈H₂₁NO₂
MW	283.37
InChIKey	IFDQCFBQHUVXHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.1061
PSA	43.7
MR	84.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.27784
PM7_Total_Energy_ev	-3270.66995
PM7_Electronic_Energy_ev	-24668.14628
PM7_Dipole_Debye	3.10744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	313.57
PM7_COSMO_Volue_cubic_ang	357.26
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.2995
PM7_Electronigativity_ev	4.2995
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.1618173605426265
OPENEYE_Name	(1~{S},3~{S})-3-(dimethylamino)-1-phenyl-tetralin-6,7-diol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CC(C2)N(C)C)O)O
Canonical_SMILES	CN([C@@H]1Cc2cc(O)c(cc2[C@@H](C1)c1ccccc1)O)C
InChI	1/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3
InChI_3D	1S/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3/t14-,15+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,13,6,14,7,8,9,16,15,10,11,12,19,20,21/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;;s8s10s14;s13s14;;;s16s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;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;0,1.0057,0;;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;-.8675,1.5032,0;-.8653,-.5012,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;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;-1.2998,1.2519,0;-.8646,-1.0012,0;
Duplicates	CHEMBL105645_s0_p0;CHEMBL543134_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p0.sdf