CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102073 (2238)

Formula C₂₁H₂₂N₂O

MW 318.42

InChIKey NZFPSBFSXYEZJQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 5

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 4.88

logP 5.2928

PSA 41.99

MR 100.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.76117

PM7_Total_Energy_ev -3544.19261

PM7_Electronic_Energy_ev -26442.88951

PM7_Dipole_Debye 3.91574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 372.05

PM7_COSMO_Volue_cubic_ang 406.86

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.183915177380635

OPENEYE_Name ~{N}-(5-isoquinolyl)-4-pentyl-benzamide

SMILES c1cc2cnccc2c(c1)NC(=O)c3ccc(cc3)CCCCC

Canonical_SMILES CCCCCc1ccc(cc1)C(=O)Nc1cccc2c1ccnc2

InChI 1/C21H22N2O/c1-2-3-4-6-16-9-11-17(12-10-16)21(24)23-20-8-5-7-18-15-22-14-13-19(18)20/h5,7-15H,2-4,6H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H22N2O/c1-2-3-4-6-16-9-11-17(12-10-16)21(24)23-20-8-5-7-18-15-22-14-13-19(18)20/h5,7-15H,2-4,6H2,1H3,(H,23,24)

AuxInfo 1/1/N:17,19,21,20,1,18,2,7,5,6,3,4,8,9,10,14,13,11,12,15,16,22,23,24/E:(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;s13;;s14;s17;s18;s19s20;s9d10;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:0,1.0089,0;.8707,1.5185,0;.8754,-3.4968,0;-.8596,-3.4987,0;.8765,-4.502,0;-.8585,-4.5039,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0073,-3.0002,0;.0095,-5.0106,0;.8707,-.4993,0;.0063,-2.0002,0;.0148,-10.0106,0;.0106,-6.0106,0;.0138,-9.0106,0;.0116,-7.0106,0;.0127,-8.0106,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;1.3078,-3.2457,0;-1.2925,-3.2485,0;1.3105,-4.7503,0;-1.292,-4.753,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-.4852,-10.0112,0;.5148,-10.0101,0;.0154,-10.5106,0;.5106,-6.0101,0;-.4894,-6.0112,0;.5138,-9.0101,0;-.4862,-9.0112,0;.5116,-7.0101,0;-.4884,-7.0112,0;.5127,-8.0101,0;-.4873,-8.0112,0;1.305,-1.7488,0;

Duplicates CHEMBL102073

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102073.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102073.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102073.sdf

Formula	C₂₁H₂₂N₂O
MW	318.42
InChIKey	NZFPSBFSXYEZJQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	5
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	4.88
logP	5.2928
PSA	41.99
MR	100.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.76117
PM7_Total_Energy_ev	-3544.19261
PM7_Electronic_Energy_ev	-26442.88951
PM7_Dipole_Debye	3.91574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	372.05
PM7_COSMO_Volue_cubic_ang	406.86
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.183915177380635
OPENEYE_Name	~{N}-(5-isoquinolyl)-4-pentyl-benzamide
SMILES	c1cc2cnccc2c(c1)NC(=O)c3ccc(cc3)CCCCC
Canonical_SMILES	CCCCCc1ccc(cc1)C(=O)Nc1cccc2c1ccnc2
InChI	1/C21H22N2O/c1-2-3-4-6-16-9-11-17(12-10-16)21(24)23-20-8-5-7-18-15-22-14-13-19(18)20/h5,7-15H,2-4,6H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H22N2O/c1-2-3-4-6-16-9-11-17(12-10-16)21(24)23-20-8-5-7-18-15-22-14-13-19(18)20/h5,7-15H,2-4,6H2,1H3,(H,23,24)
AuxInfo	1/1/N:17,19,21,20,1,18,2,7,5,6,3,4,8,9,10,14,13,11,12,15,16,22,23,24/E:(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;s13;;s14;s17;s18;s19s20;s9d10;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:0,1.0089,0;.8707,1.5185,0;.8754,-3.4968,0;-.8596,-3.4987,0;.8765,-4.502,0;-.8585,-4.5039,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0073,-3.0002,0;.0095,-5.0106,0;.8707,-.4993,0;.0063,-2.0002,0;.0148,-10.0106,0;.0106,-6.0106,0;.0138,-9.0106,0;.0116,-7.0106,0;.0127,-8.0106,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;1.3078,-3.2457,0;-1.2925,-3.2485,0;1.3105,-4.7503,0;-1.292,-4.753,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-.4852,-10.0112,0;.5148,-10.0101,0;.0154,-10.5106,0;.5106,-6.0101,0;-.4894,-6.0112,0;.5138,-9.0101,0;-.4862,-9.0112,0;.5116,-7.0101,0;-.4884,-7.0112,0;.5127,-8.0101,0;-.4873,-8.0112,0;1.305,-1.7488,0;
Duplicates	CHEMBL102073
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102073.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102073.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102073.sdf