CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112058_s0 (13184)

Formula C₂₀H₂₁NO₂

MW 307.39

InChIKey ROSXUCQGEAYHMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.1364

PSA 30.49

MR 96.9837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.37378

PM7_Total_Energy_ev -3516.06522

PM7_Electronic_Energy_ev -28309.41953

PM7_Dipole_Debye 2.47269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.782

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 322.48

PM7_COSMO_Volue_cubic_ang 376.08

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 7.782

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.022

PM7_Electronigativity_ev 4.022

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 2.1511281914893616

OPENEYE_Name (5~{R})-5-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

SMILES c1ccc2c(c1)-c3ccc4c(c3C(O2)OC)C(=CC(N4)(C)C)C

Canonical_SMILES CO[C@@H]1Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C

InChI 1/C20H21NO2/c1-12-11-20(2,3)21-15-10-9-14-13-7-5-6-8-16(13)23-19(22-4)18(14)17(12)15/h5-11,19,21H,1-4H3

InChI_3D 1S/C20H21NO2/c1-12-11-20(2,3)21-15-10-9-14-13-7-5-6-8-16(13)23-19(22-4)18(14)17(12)15/h5-11,19,21H,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,6,4,5,13,14,8,7,11,12,9,10,15,16,21,23,22/E:(2,3)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d3s7;;d7s9;s5d9;d6s8;;s9d13;s10;s13;s14;s16;s16;;s11s16;s12s15;s15s20;s1;s2;s3;s4;s5;s6;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.0014,1.016,0;;.8755,1.5228,0;2.6175,2.5304,0;3.4803,3.0415,0;.8777,-.5071,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;4.2045,-1.8663,0;5.2235,3.0515,0;2.6335,-.4996,0;3.858,-.9283,0;-.4317,1.2659,0;-.4332,-.2496,0;.874,2.0228,0;2.182,2.776,0;3.4748,3.5415,0;.8788,-1.0071,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;4.6735,-1.6931,0;3.7354,-2.0396,0;4.3777,-2.3353,0;5.2195,3.5515,0;

Duplicates CHEMBL112058_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112058_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112058_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112058_s0.sdf

Formula	C₂₀H₂₁NO₂
MW	307.39
InChIKey	ROSXUCQGEAYHMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.1364
PSA	30.49
MR	96.9837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.37378
PM7_Total_Energy_ev	-3516.06522
PM7_Electronic_Energy_ev	-28309.41953
PM7_Dipole_Debye	2.47269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.782
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	322.48
PM7_COSMO_Volue_cubic_ang	376.08
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	7.782
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.022
PM7_Electronigativity_ev	4.022
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	2.1511281914893616
OPENEYE_Name	(5~{R})-5-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1ccc2c(c1)-c3ccc4c(c3C(O2)OC)C(=CC(N4)(C)C)C
Canonical_SMILES	CO[C@@H]1Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C
InChI	1/C20H21NO2/c1-12-11-20(2,3)21-15-10-9-14-13-7-5-6-8-16(13)23-19(22-4)18(14)17(12)15/h5-11,19,21H,1-4H3
InChI_3D	1S/C20H21NO2/c1-12-11-20(2,3)21-15-10-9-14-13-7-5-6-8-16(13)23-19(22-4)18(14)17(12)15/h5-11,19,21H,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,6,4,5,13,14,8,7,11,12,9,10,15,16,21,23,22/E:(2,3)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d3s7;;d7s9;s5d9;d6s8;;s9d13;s10;s13;s14;s16;s16;;s11s16;s12s15;s15s20;s1;s2;s3;s4;s5;s6;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.0014,1.016,0;;.8755,1.5228,0;2.6175,2.5304,0;3.4803,3.0415,0;.8777,-.5071,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;4.2045,-1.8663,0;5.2235,3.0515,0;2.6335,-.4996,0;3.858,-.9283,0;-.4317,1.2659,0;-.4332,-.2496,0;.874,2.0228,0;2.182,2.776,0;3.4748,3.5415,0;.8788,-1.0071,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;4.6735,-1.6931,0;3.7354,-2.0396,0;4.3777,-2.3353,0;5.2195,3.5515,0;
Duplicates	CHEMBL112058_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112058_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112058_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112058_s0.sdf