CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192002_s0 (2534355)

Formula C₂₀H₂₁NO₂

MW 307.39

InChIKey QKGUZTWXBHOBQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.9911

PSA 31.35

MR 93.635

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.66704

PM7_Total_Energy_ev -3515.85384

PM7_Electronic_Energy_ev -25975.39215

PM7_Dipole_Debye 3.42363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 351.16

PM7_COSMO_Volue_cubic_ang 384.86

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 3.2540529127448488

OPENEYE_Name 2-[[3-[(1~{R})-1-methylpropoxy]phenoxy]methyl]quinoline

SMILES c1ccc2c(c1)ccc(n2)COc3cccc(c3)OC(C)CC

Canonical_SMILES CC[C@H](Oc1cccc(c1)OCc1ccc2c(n1)cccc2)C

InChI 1/C20H21NO2/c1-3-15(2)23-19-9-6-8-18(13-19)22-14-17-12-11-16-7-4-5-10-20(16)21-17/h4-13,15H,3,14H2,1-2H3

InChI_3D 1S/C20H21NO2/c1-3-15(2)23-19-9-6-8-18(13-19)22-14-17-12-11-16-7-4-5-10-20(16)21-17/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:16,17,19,1,2,3,4,7,8,6,5,9,10,18,20,11,15,13,14,12,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;s3;d5;;d4s5;d6s11;s7d10;d8s10;s9;;;s15;s16;s17s19;s12d15;s13s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,1.0089,0;7.8205,1.4808,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.9549,1.9817,0;7.8166,.4756,0;3.4805,-.0073,0;6.0816,.4823,0;1.7371,0,0;1.7414,1.0089,0;6.0855,1.4875,0;6.9471,-.0287,0;3.4848,1.0014,0;9.5355,-2.5388,0;7.304,-2.3961,0;4.3535,1.4968,0;8.6714,-2.0354,0;7.8073,-1.5321,0;2.6125,1.5125,0;5.2222,1.9921,0;6.9432,-1.0287,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2541,1.7297,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.9569,2.4817,0;8.2494,.2252,0;3.9121,-.2597,0;5.6469,.2353,0;9.2838,-2.9708,0;9.7872,-2.1068,0;9.9675,-2.7905,0;6.8719,-2.1445,0;7.736,-2.6478,0;7.0523,-2.8282,0;4.1058,1.9311,0;4.6012,1.0624,0;8.9231,-1.6034,0;8.4197,-2.4675,0;8.059,-1.1,0;

Duplicates CHEMBL5192002_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192002_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192002_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192002_s0.sdf

Formula	C₂₀H₂₁NO₂
MW	307.39
InChIKey	QKGUZTWXBHOBQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.9911
PSA	31.35
MR	93.635
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.66704
PM7_Total_Energy_ev	-3515.85384
PM7_Electronic_Energy_ev	-25975.39215
PM7_Dipole_Debye	3.42363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	351.16
PM7_COSMO_Volue_cubic_ang	384.86
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	3.2540529127448488
OPENEYE_Name	2-[[3-[(1~{R})-1-methylpropoxy]phenoxy]methyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)COc3cccc(c3)OC(C)CC
Canonical_SMILES	CC[C@H](Oc1cccc(c1)OCc1ccc2c(n1)cccc2)C
InChI	1/C20H21NO2/c1-3-15(2)23-19-9-6-8-18(13-19)22-14-17-12-11-16-7-4-5-10-20(16)21-17/h4-13,15H,3,14H2,1-2H3
InChI_3D	1S/C20H21NO2/c1-3-15(2)23-19-9-6-8-18(13-19)22-14-17-12-11-16-7-4-5-10-20(16)21-17/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:16,17,19,1,2,3,4,7,8,6,5,9,10,18,20,11,15,13,14,12,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;s3;d5;;d4s5;d6s11;s7d10;d8s10;s9;;;s15;s16;s17s19;s12d15;s13s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,1.0089,0;7.8205,1.4808,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.9549,1.9817,0;7.8166,.4756,0;3.4805,-.0073,0;6.0816,.4823,0;1.7371,0,0;1.7414,1.0089,0;6.0855,1.4875,0;6.9471,-.0287,0;3.4848,1.0014,0;9.5355,-2.5388,0;7.304,-2.3961,0;4.3535,1.4968,0;8.6714,-2.0354,0;7.8073,-1.5321,0;2.6125,1.5125,0;5.2222,1.9921,0;6.9432,-1.0287,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2541,1.7297,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.9569,2.4817,0;8.2494,.2252,0;3.9121,-.2597,0;5.6469,.2353,0;9.2838,-2.9708,0;9.7872,-2.1068,0;9.9675,-2.7905,0;6.8719,-2.1445,0;7.736,-2.6478,0;7.0523,-2.8282,0;4.1058,1.9311,0;4.6012,1.0624,0;8.9231,-1.6034,0;8.4197,-2.4675,0;8.059,-1.1,0;
Duplicates	CHEMBL5192002_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192002_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192002_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192002_s0.sdf