CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100842 (887)

Formula C₁₉H₂₁NO₂

MW 295.38

InChIKey CSMFVDUQGIWIFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.5774

PSA 40.54

MR 90.903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.60498

PM7_Total_Energy_ev -3393.07508

PM7_Electronic_Energy_ev -23926.31457

PM7_Dipole_Debye 4.44429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 342.88

PM7_COSMO_Volue_cubic_ang 373.67

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.673284417949019

OPENEYE_Name 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one

SMILES c1ccc(cc1)CCCCc2ccc3c(c2)CCN(C3=O)O

Canonical_SMILES ON1CCc2c(C1=O)ccc(c2)CCCCc1ccccc1

InChI 1/C19H21NO2/c21-19-18-11-10-16(14-17(18)12-13-20(19)22)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2

InChI_3D 1S/C19H21NO2/c21-19-18-11-10-16(14-17(18)12-13-20(19)22)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2

AuxInfo 1/0/N:1,2,3,18,19,5,6,16,17,7,4,14,15,8,11,12,10,9,13,20,21,22/E:(2,3)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;s14;s11;s12;s16;s17s18;s13s15;d13;s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-6.066,-3.5141,0;-6.0704,-2.5141,0;-5.2007,-4.0154,0;.8707,1.5185,0;-5.2006,-2.0102,0;-4.3309,-3.5115,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;-4.3265,-2.5063,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.4612,-2.0051,0;-.8653,-.5013,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3535,1.4968,0;-6.4987,-3.7647,0;-6.5041,-2.2653,0;-5.2007,-4.5154,0;.8707,2.0185,0;-5.2028,-1.5102,0;-3.8983,-3.7621,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;4.3561,1.9968,0;

Duplicates CHEMBL100842

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100842.sdf

Formula	C₁₉H₂₁NO₂
MW	295.38
InChIKey	CSMFVDUQGIWIFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.5774
PSA	40.54
MR	90.903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.60498
PM7_Total_Energy_ev	-3393.07508
PM7_Electronic_Energy_ev	-23926.31457
PM7_Dipole_Debye	4.44429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	342.88
PM7_COSMO_Volue_cubic_ang	373.67
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.673284417949019
OPENEYE_Name	2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one
SMILES	c1ccc(cc1)CCCCc2ccc3c(c2)CCN(C3=O)O
Canonical_SMILES	ON1CCc2c(C1=O)ccc(c2)CCCCc1ccccc1
InChI	1/C19H21NO2/c21-19-18-11-10-16(14-17(18)12-13-20(19)22)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2
InChI_3D	1S/C19H21NO2/c21-19-18-11-10-16(14-17(18)12-13-20(19)22)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2
AuxInfo	1/0/N:1,2,3,18,19,5,6,16,17,7,4,14,15,8,11,12,10,9,13,20,21,22/E:(2,3)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;s14;s11;s12;s16;s17s18;s13s15;d13;s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-6.066,-3.5141,0;-6.0704,-2.5141,0;-5.2007,-4.0154,0;.8707,1.5185,0;-5.2006,-2.0102,0;-4.3309,-3.5115,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;-4.3265,-2.5063,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.4612,-2.0051,0;-.8653,-.5013,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3535,1.4968,0;-6.4987,-3.7647,0;-6.5041,-2.2653,0;-5.2007,-4.5154,0;.8707,2.0185,0;-5.2028,-1.5102,0;-3.8983,-3.7621,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;4.3561,1.9968,0;
Duplicates	CHEMBL100842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100842.sdf