CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104134 (4270)

Formula C₃₀H₂₆N₂O₃

MW 462.55

InChIKey MLUQVGUUFSIWRV-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

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 6.03

logP 5.7344

PSA 75.27

MR 138.882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.32673

PM7_Total_Energy_ev -5294.22488

PM7_Electronic_Energy_ev -47992.31985

PM7_Dipole_Debye 3.28537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 488.49

PM7_COSMO_Volue_cubic_ang 572.42

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 2.890134095087996

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

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)Cc4ccccc4

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)Cc1ccccc1)Cc1ccc(cc1)C

InChI 1/C30H26N2O3/c1-21-12-14-23(15-13-21)19-29(34)32-27-17-16-25(31-28(33)18-22-8-4-2-5-9-22)20-26(27)30(35)24-10-6-3-7-11-24/h2-17,20H,18-19H2,1H3,(H,31,33)(H,32,34)/f/h31-32H

InChI_3D 1S/C30H26N2O3/c1-21-12-14-23(15-13-21)19-29(34)32-27-17-16-25(31-28(33)18-22-8-4-2-5-9-22)20-26(27)30(35)24-10-6-3-7-11-24/h2-17,20H,18-19H2,1H3,(H,31,33)(H,32,34)

AuxInfo 1/1/N:28,2,1,5,6,3,4,9,10,7,8,11,12,13,14,15,16,29,30,17,20,21,22,18,23,19,24,26,27,25,31,32,34,35,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;s17;s11d12;d9s10;s13d14;s15d17;s16d19;s18s19;;;s20;s21s26;s22s27;s23s26;s24s27;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;s32;/rC:;-7.5794,.3622,0;-.8675,.4975,0;.8675,.4975,0;-7.5853,1.3622,0;-6.7134,-.1378,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7162,1.8674,0;-5.8443,.3674,0;-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;-5.8414,1.3725,0;-2.3882,8.138,0;-3.2507,3.8802,0;-1.5126,4.8905,0;0,3.0104,0;-4.1123,2.3777,0;-.0026,6.77,0;-4.9997,9.6355,0;-4.9768,1.8751,0;-.8701,7.2674,0;-4.1152,3.3777,0;.0004,5.77,0;.866,3.5104,0;-3.2448,1.8802,0;.862,7.2726,0;0,-.5,0;-8.0117,.1109,0;-1.3001,.2469,0;1.3001,.2469,0;-8.0194,1.6103,0;-6.7126,-.6378,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.7192,2.3674,0;-5.4113,.1174,0;-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;-5.2281,2.3074,0;-4.7255,1.4428,0;-1.1188,6.8337,0;-.6214,7.7012,0;-4.549,3.6264,0;.4341,5.5213,0;

Duplicates CHEMBL104134

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104134.sdf

Formula	C₃₀H₂₆N₂O₃
MW	462.55
InChIKey	MLUQVGUUFSIWRV-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
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	6.03
logP	5.7344
PSA	75.27
MR	138.882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.32673
PM7_Total_Energy_ev	-5294.22488
PM7_Electronic_Energy_ev	-47992.31985
PM7_Dipole_Debye	3.28537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	488.49
PM7_COSMO_Volue_cubic_ang	572.42
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	2.890134095087996
OPENEYE_Name	~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)Cc4ccccc4
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)Cc1ccccc1)Cc1ccc(cc1)C
InChI	1/C30H26N2O3/c1-21-12-14-23(15-13-21)19-29(34)32-27-17-16-25(31-28(33)18-22-8-4-2-5-9-22)20-26(27)30(35)24-10-6-3-7-11-24/h2-17,20H,18-19H2,1H3,(H,31,33)(H,32,34)/f/h31-32H
InChI_3D	1S/C30H26N2O3/c1-21-12-14-23(15-13-21)19-29(34)32-27-17-16-25(31-28(33)18-22-8-4-2-5-9-22)20-26(27)30(35)24-10-6-3-7-11-24/h2-17,20H,18-19H2,1H3,(H,31,33)(H,32,34)
AuxInfo	1/1/N:28,2,1,5,6,3,4,9,10,7,8,11,12,13,14,15,16,29,30,17,20,21,22,18,23,19,24,26,27,25,31,32,34,35,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;s17;s11d12;d9s10;s13d14;s15d17;s16d19;s18s19;;;s20;s21s26;s22s27;s23s26;s24s27;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;s32;/rC:;-7.5794,.3622,0;-.8675,.4975,0;.8675,.4975,0;-7.5853,1.3622,0;-6.7134,-.1378,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7162,1.8674,0;-5.8443,.3674,0;-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;-5.8414,1.3725,0;-2.3882,8.138,0;-3.2507,3.8802,0;-1.5126,4.8905,0;0,3.0104,0;-4.1123,2.3777,0;-.0026,6.77,0;-4.9997,9.6355,0;-4.9768,1.8751,0;-.8701,7.2674,0;-4.1152,3.3777,0;.0004,5.77,0;.866,3.5104,0;-3.2448,1.8802,0;.862,7.2726,0;0,-.5,0;-8.0117,.1109,0;-1.3001,.2469,0;1.3001,.2469,0;-8.0194,1.6103,0;-6.7126,-.6378,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.7192,2.3674,0;-5.4113,.1174,0;-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;-5.2281,2.3074,0;-4.7255,1.4428,0;-1.1188,6.8337,0;-.6214,7.7012,0;-4.549,3.6264,0;.4341,5.5213,0;
Duplicates	CHEMBL104134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104134.sdf