CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106883 (7307)

Formula C₃₃H₃₂N₂O₃

MW 504.63

InChIKey DEWWXXMPBVZWTK-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.11

logP 6.9047

PSA 75.27

MR 153.303

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.47154

PM7_Total_Energy_ev -5744.1024

PM7_Electronic_Energy_ev -52974.75773

PM7_Dipole_Debye 2.98767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 550.46

PM7_COSMO_Volue_cubic_ang 636.5

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 2.9286320209973753

OPENEYE_Name ~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-5-phenyl-pentanamide

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)CCCCc4ccccc4

Canonical_SMILES O=C(Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccc(cc1)C)CCCCc1ccccc1

InChI 1/C33H32N2O3/c1-24-16-18-26(19-17-24)22-32(37)35-30-21-20-28(23-29(30)33(38)27-13-6-3-7-14-27)34-31(36)15-9-8-12-25-10-4-2-5-11-25/h2-7,10-11,13-14,16-21,23H,8-9,12,15,22H2,1H3,(H,34,36)(H,35,37)/f/h34-35H

InChI_3D 1S/C33H32N2O3/c1-24-16-18-26(19-17-24)22-32(37)35-30-21-20-28(23-29(30)33(38)27-13-6-3-7-14-27)34-31(36)15-9-8-12-25-10-4-2-5-11-25/h2-7,10-11,13-14,16-21,23H,8-9,12,15,22H2,1H3,(H,34,36)(H,35,37)

AuxInfo 1/1/N:28,2,1,5,6,3,4,32,33,9,10,30,7,8,31,11,12,13,14,15,16,29,17,20,22,21,18,23,19,24,27,26,25,34,35,38,37,36/E:(4,5)(6,7)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;s17;s11d12;s13d14;d9s10;s15d17;s16d19;s18s19;;;s20;s21s26;s22;s27;s30;s31s32;s23s27;s24s26;d25;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;-10.1731,-1.1454,0;-.8675,.4975,0;.8675,.4975,0;-10.1789,-.1454,0;-9.307,-1.6454,0;-.8675,1.5027,0;.8675,1.5027,0;-9.3099,.3597,0;-8.438,-1.1403,0;-4.1322,8.138,0;-3.2691,9.6431,0;-3.2602,7.638,0;-2.3971,9.1431,0;-3.2565,4.8802,0;-2.3875,5.3854,0;-2.3846,3.3802,0;0,2.0104,0;-1.5155,3.8854,0;-4.1322,9.138,0;-2.3882,8.138,0;-8.435,-.1351,0;-3.2507,3.8802,0;-1.5126,4.8905,0;0,3.0104,0;-.0026,6.77,0;-4.1123,2.3777,0;-4.9997,9.6355,0;-.8701,7.2674,0;-7.5704,.3674,0;-4.9768,1.8751,0;-6.7059,.87,0;-5.8414,1.3725,0;-4.1152,3.3777,0;.0004,5.77,0;.866,3.5104,0;.862,7.2726,0;-3.2448,1.8802,0;0,-.5,0;-10.6053,-1.3967,0;-1.3001,.2469,0;1.3001,.2469,0;-10.613,.1027,0;-9.3062,-2.1454,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.3128,.8597,0;-8.0049,-1.3903,0;-4.5648,7.8873,0;-3.2713,10.1431,0;-3.2602,7.138,0;-1.9656,9.3956,0;-3.6906,5.1283,0;-2.3904,5.8854,0;-2.3838,2.8802,0;-4.751,10.0692,0;-5.2484,9.2017,0;-5.4335,9.8842,0;-1.1188,6.8337,0;-.6214,7.7012,0;-7.8217,.7997,0;-7.3192,-.0648,0;-4.7255,1.4428,0;-5.2281,2.3074,0;-6.9572,1.3023,0;-6.4546,.4377,0;-5.5901,.9403,0;-6.0926,1.8048,0;-4.549,3.6264,0;.4341,5.5213,0;

Duplicates CHEMBL106883

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106883.sdf

Formula	C₃₃H₃₂N₂O₃
MW	504.63
InChIKey	DEWWXXMPBVZWTK-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.11
logP	6.9047
PSA	75.27
MR	153.303
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.47154
PM7_Total_Energy_ev	-5744.1024
PM7_Electronic_Energy_ev	-52974.75773
PM7_Dipole_Debye	2.98767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	550.46
PM7_COSMO_Volue_cubic_ang	636.5
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	2.9286320209973753
OPENEYE_Name	~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-5-phenyl-pentanamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)CCCCc4ccccc4
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccc(cc1)C)CCCCc1ccccc1
InChI	1/C33H32N2O3/c1-24-16-18-26(19-17-24)22-32(37)35-30-21-20-28(23-29(30)33(38)27-13-6-3-7-14-27)34-31(36)15-9-8-12-25-10-4-2-5-11-25/h2-7,10-11,13-14,16-21,23H,8-9,12,15,22H2,1H3,(H,34,36)(H,35,37)/f/h34-35H
InChI_3D	1S/C33H32N2O3/c1-24-16-18-26(19-17-24)22-32(37)35-30-21-20-28(23-29(30)33(38)27-13-6-3-7-14-27)34-31(36)15-9-8-12-25-10-4-2-5-11-25/h2-7,10-11,13-14,16-21,23H,8-9,12,15,22H2,1H3,(H,34,36)(H,35,37)
AuxInfo	1/1/N:28,2,1,5,6,3,4,32,33,9,10,30,7,8,31,11,12,13,14,15,16,29,17,20,22,21,18,23,19,24,27,26,25,34,35,38,37,36/E:(4,5)(6,7)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;s17;s11d12;s13d14;d9s10;s15d17;s16d19;s18s19;;;s20;s21s26;s22;s27;s30;s31s32;s23s27;s24s26;d25;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;-10.1731,-1.1454,0;-.8675,.4975,0;.8675,.4975,0;-10.1789,-.1454,0;-9.307,-1.6454,0;-.8675,1.5027,0;.8675,1.5027,0;-9.3099,.3597,0;-8.438,-1.1403,0;-4.1322,8.138,0;-3.2691,9.6431,0;-3.2602,7.638,0;-2.3971,9.1431,0;-3.2565,4.8802,0;-2.3875,5.3854,0;-2.3846,3.3802,0;0,2.0104,0;-1.5155,3.8854,0;-4.1322,9.138,0;-2.3882,8.138,0;-8.435,-.1351,0;-3.2507,3.8802,0;-1.5126,4.8905,0;0,3.0104,0;-.0026,6.77,0;-4.1123,2.3777,0;-4.9997,9.6355,0;-.8701,7.2674,0;-7.5704,.3674,0;-4.9768,1.8751,0;-6.7059,.87,0;-5.8414,1.3725,0;-4.1152,3.3777,0;.0004,5.77,0;.866,3.5104,0;.862,7.2726,0;-3.2448,1.8802,0;0,-.5,0;-10.6053,-1.3967,0;-1.3001,.2469,0;1.3001,.2469,0;-10.613,.1027,0;-9.3062,-2.1454,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.3128,.8597,0;-8.0049,-1.3903,0;-4.5648,7.8873,0;-3.2713,10.1431,0;-3.2602,7.138,0;-1.9656,9.3956,0;-3.6906,5.1283,0;-2.3904,5.8854,0;-2.3838,2.8802,0;-4.751,10.0692,0;-5.2484,9.2017,0;-5.4335,9.8842,0;-1.1188,6.8337,0;-.6214,7.7012,0;-7.8217,.7997,0;-7.3192,-.0648,0;-4.7255,1.4428,0;-5.2281,2.3074,0;-6.9572,1.3023,0;-6.4546,.4377,0;-5.5901,.9403,0;-6.0926,1.8048,0;-4.549,3.6264,0;.4341,5.5213,0;
Duplicates	CHEMBL106883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106883.sdf