CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106900 (7325)

Formula C₃₂H₃₀N₂O₃

MW 490.6

InChIKey NZZFTTUZHHXQNY-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 6.61

logP 6.5146

PSA 75.27

MR 148.496

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.60534

PM7_Total_Energy_ev -5594.12565

PM7_Electronic_Energy_ev -51773.19458

PM7_Dipole_Debye 3.23697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 525.7

PM7_COSMO_Volue_cubic_ang 609.81

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 2.8945922228060956

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

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)CCCc4ccccc4

Canonical_SMILES O=C(Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccc(cc1)C)CCCc1ccccc1

InChI 1/C32H30N2O3/c1-23-15-17-25(18-16-23)21-31(36)34-29-20-19-27(22-28(29)32(37)26-12-6-3-7-13-26)33-30(35)14-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-13,15-20,22H,8,11,14,21H2,1H3,(H,33,35)(H,34,36)/f/h33-34H

InChI_3D 1S/C32H30N2O3/c1-23-15-17-25(18-16-23)21-31(36)34-29-20-19-27(22-28(29)32(37)26-12-6-3-7-13-26)33-30(35)14-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-13,15-20,22H,8,11,14,21H2,1H3,(H,33,35)(H,34,36)

AuxInfo 1/1/N:28,2,1,5,6,3,4,32,9,10,30,7,8,31,11,12,13,14,15,16,29,17,20,22,21,18,23,19,24,27,26,25,33,34,37,36,35/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;s17;s11d12;s13d14;d9s10;s15d17;s16d19;s18s19;;;s20;s21s26;s22;s27;s30s31;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;s34;/rC:;-9.3085,-.6429,0;-.8675,.4975,0;.8675,.4975,0;-9.3144,.3571,0;-8.4424,-1.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-8.4453,.8623,0;-7.5734,-.6377,0;-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;-7.5704,.3674,0;-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;-6.7059,.87,0;-4.9768,1.8751,0;-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;-9.7408,-.8942,0;-1.3001,.2469,0;1.3001,.2469,0;-9.7485,.6052,0;-8.4417,-1.6429,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4483,1.3623,0;-7.1404,-.8877,0;-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;-6.9572,1.3023,0;-6.4546,.4377,0;-4.7255,1.4428,0;-5.2281,2.3074,0;-6.0926,1.8048,0;-5.5901,.9403,0;-4.549,3.6264,0;.4341,5.5213,0;

Duplicates CHEMBL106900

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106900.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106900.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106900.sdf

Formula	C₃₂H₃₀N₂O₃
MW	490.6
InChIKey	NZZFTTUZHHXQNY-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	6.61
logP	6.5146
PSA	75.27
MR	148.496
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.60534
PM7_Total_Energy_ev	-5594.12565
PM7_Electronic_Energy_ev	-51773.19458
PM7_Dipole_Debye	3.23697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	525.7
PM7_COSMO_Volue_cubic_ang	609.81
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	2.8945922228060956
OPENEYE_Name	~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-4-phenyl-butanamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)CCCc4ccccc4
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccc(cc1)C)CCCc1ccccc1
InChI	1/C32H30N2O3/c1-23-15-17-25(18-16-23)21-31(36)34-29-20-19-27(22-28(29)32(37)26-12-6-3-7-13-26)33-30(35)14-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-13,15-20,22H,8,11,14,21H2,1H3,(H,33,35)(H,34,36)/f/h33-34H
InChI_3D	1S/C32H30N2O3/c1-23-15-17-25(18-16-23)21-31(36)34-29-20-19-27(22-28(29)32(37)26-12-6-3-7-13-26)33-30(35)14-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-13,15-20,22H,8,11,14,21H2,1H3,(H,33,35)(H,34,36)
AuxInfo	1/1/N:28,2,1,5,6,3,4,32,9,10,30,7,8,31,11,12,13,14,15,16,29,17,20,22,21,18,23,19,24,27,26,25,33,34,37,36,35/E:(4,5)(6,7)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;s17;s11d12;s13d14;d9s10;s15d17;s16d19;s18s19;;;s20;s21s26;s22;s27;s30s31;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;s34;/rC:;-9.3085,-.6429,0;-.8675,.4975,0;.8675,.4975,0;-9.3144,.3571,0;-8.4424,-1.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-8.4453,.8623,0;-7.5734,-.6377,0;-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;-7.5704,.3674,0;-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;-6.7059,.87,0;-4.9768,1.8751,0;-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;-9.7408,-.8942,0;-1.3001,.2469,0;1.3001,.2469,0;-9.7485,.6052,0;-8.4417,-1.6429,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4483,1.3623,0;-7.1404,-.8877,0;-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;-6.9572,1.3023,0;-6.4546,.4377,0;-4.7255,1.4428,0;-5.2281,2.3074,0;-6.0926,1.8048,0;-5.5901,.9403,0;-4.549,3.6264,0;.4341,5.5213,0;
Duplicates	CHEMBL106900
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106900.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106900.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106900.sdf