CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104623 (4803)

Formula C₂₃H₂₆N₂O

MW 346.47

InChIKey UURSBKYCNJOKKX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

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 4.98

logP 5.5667

PSA 41.99

MR 109.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.05521

PM7_Total_Energy_ev -3844.1387

PM7_Electronic_Energy_ev -33431.28847

PM7_Dipole_Debye 2.95223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 363.98

PM7_COSMO_Volue_cubic_ang 459.06

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.0827783282351375

OPENEYE_Name 3-[4-(1,1-dimethylpropyl)phenyl]-~{N}-(5-isoquinolyl)propanamide

SMILES c1cc2cnccc2c(c1)NC(=O)CCc3ccc(cc3)C(C)(C)CC

Canonical_SMILES CCC(c1ccc(cc1)CCC(=O)Nc1cccc2c1ccnc2)(C)C

InChI 1/C23H26N2O/c1-4-23(2,3)19-11-8-17(9-12-19)10-13-22(26)25-21-7-5-6-18-16-24-15-14-20(18)21/h5-9,11-12,14-16H,4,10,13H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H26N2O/c1-4-23(2,3)19-11-8-17(9-12-19)10-13-22(26)25-21-7-5-6-18-16-24-15-14-20(18)21/h5-9,11-12,14-16H,4,10,13H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:17,18,19,22,1,2,7,3,4,20,5,6,21,8,9,10,13,11,14,12,15,16,23,24,25,26/E:(2,3)(8,9)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;;;;s13;s16s20;s17;s14s18s19s22;s9d10;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:0,1.0089,0;.8707,1.5185,0;.8775,-5.4968,0;-.8575,-5.4987,0;.8786,-6.502,0;-.8564,-6.5038,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0095,-5.0002,0;.0116,-7.0106,0;.8707,-.4993,0;.0063,-2.0002,0;.0156,-10.7606,0;1.0135,-8.7596,0;-.9865,-8.7617,0;.0084,-4.0002,0;.0073,-3.0002,0;.0146,-9.7606,0;.0135,-8.7606,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;1.3099,-5.2457,0;-1.2904,-5.2485,0;1.3126,-6.7503,0;-1.2899,-6.753,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.5156,-10.7601,0;-.4844,-10.7612,0;.0162,-11.2606,0;1.013,-8.2596,0;1.014,-9.2596,0;1.5135,-8.759,0;-.986,-9.2617,0;-.987,-8.2617,0;-1.4865,-8.7622,0;.5084,-3.9997,0;-.4916,-4.0008,0;.5073,-2.9997,0;-.4927,-3.0008,0;-.4854,-9.7612,0;.5146,-9.7601,0;1.305,-1.7488,0;

Duplicates CHEMBL104623

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104623.sdf

Formula	C₂₃H₂₆N₂O
MW	346.47
InChIKey	UURSBKYCNJOKKX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
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	4.98
logP	5.5667
PSA	41.99
MR	109.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.05521
PM7_Total_Energy_ev	-3844.1387
PM7_Electronic_Energy_ev	-33431.28847
PM7_Dipole_Debye	2.95223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	363.98
PM7_COSMO_Volue_cubic_ang	459.06
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.0827783282351375
OPENEYE_Name	3-[4-(1,1-dimethylpropyl)phenyl]-~{N}-(5-isoquinolyl)propanamide
SMILES	c1cc2cnccc2c(c1)NC(=O)CCc3ccc(cc3)C(C)(C)CC
Canonical_SMILES	CCC(c1ccc(cc1)CCC(=O)Nc1cccc2c1ccnc2)(C)C
InChI	1/C23H26N2O/c1-4-23(2,3)19-11-8-17(9-12-19)10-13-22(26)25-21-7-5-6-18-16-24-15-14-20(18)21/h5-9,11-12,14-16H,4,10,13H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H26N2O/c1-4-23(2,3)19-11-8-17(9-12-19)10-13-22(26)25-21-7-5-6-18-16-24-15-14-20(18)21/h5-9,11-12,14-16H,4,10,13H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:17,18,19,22,1,2,7,3,4,20,5,6,21,8,9,10,13,11,14,12,15,16,23,24,25,26/E:(2,3)(8,9)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;;;;s13;s16s20;s17;s14s18s19s22;s9d10;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:0,1.0089,0;.8707,1.5185,0;.8775,-5.4968,0;-.8575,-5.4987,0;.8786,-6.502,0;-.8564,-6.5038,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0095,-5.0002,0;.0116,-7.0106,0;.8707,-.4993,0;.0063,-2.0002,0;.0156,-10.7606,0;1.0135,-8.7596,0;-.9865,-8.7617,0;.0084,-4.0002,0;.0073,-3.0002,0;.0146,-9.7606,0;.0135,-8.7606,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;1.3099,-5.2457,0;-1.2904,-5.2485,0;1.3126,-6.7503,0;-1.2899,-6.753,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.5156,-10.7601,0;-.4844,-10.7612,0;.0162,-11.2606,0;1.013,-8.2596,0;1.014,-9.2596,0;1.5135,-8.759,0;-.986,-9.2617,0;-.987,-8.2617,0;-1.4865,-8.7622,0;.5084,-3.9997,0;-.4916,-4.0008,0;.5073,-2.9997,0;-.4927,-3.0008,0;-.4854,-9.7612,0;.5146,-9.7601,0;1.305,-1.7488,0;
Duplicates	CHEMBL104623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104623.sdf