CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104114 (4255)

Formula C₃₄H₃₄N₂O₃

MW 518.65

InChIKey QAAXRHARSRYPTN-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 5

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 7.6

logP 7.2948

PSA 75.27

MR 158.11

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.7053

PM7_Total_Energy_ev -5893.90064

PM7_Electronic_Energy_ev -63286.13709

PM7_Dipole_Debye 5.02071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 469.25

PM7_COSMO_Volue_cubic_ang 685.22

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 2.855780416996569

OPENEYE_Name ~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-6-phenyl-hexanamide

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)CCCCCc4ccccc4

Canonical_SMILES O=C(Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccc(cc1)C)CCCCCc1ccccc1

InChI 1/C34H34N2O3/c1-25-17-19-27(20-18-25)23-33(38)36-31-22-21-29(24-30(31)34(39)28-14-8-4-9-15-28)35-32(37)16-10-3-7-13-26-11-5-2-6-12-26/h2,4-6,8-9,11-12,14-15,17-22,24H,3,7,10,13,16,23H2,1H3,(H,35,37)(H,36,38)/f/h35-36H

InChI_3D 1S/C34H34N2O3/c1-25-17-19-27(20-18-25)23-33(38)36-31-22-21-29(24-30(31)34(39)28-14-8-4-9-15-28)35-32(37)16-10-3-7-13-26-11-5-2-6-12-26/h2,4-6,8-9,11-12,14-15,17-22,24H,3,7,10,13,16,23H2,1H3,(H,35,37)(H,36,38)

AuxInfo 1/1/N:28,2,34,1,5,6,32,3,4,33,9,10,30,7,8,31,11,12,13,14,15,16,29,17,20,22,21,18,23,19,24,27,26,25,35,36,39,38,37/E:(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32s33;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;s34;s35;s36;/rC:;-11.0376,-1.648,0;-.8675,.4975,0;.8675,.4975,0;-11.0435,-.648,0;-10.1715,-2.148,0;-.8675,1.5027,0;.8675,1.5027,0;-10.1744,-.1428,0;-9.3025,-1.6428,0;-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;-9.2995,-.6377,0;-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;-8.435,-.1351,0;-4.9768,1.8751,0;-7.5704,.3674,0;-5.8414,1.3725,0;-6.7059,.87,0;-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;-11.4699,-1.8993,0;-1.3001,.2469,0;1.3001,.2469,0;-11.4776,-.3999,0;-10.1708,-2.648,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.1774,.3572,0;-8.8695,-1.8928,0;-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;-8.6863,.2972,0;-8.1837,-.5674,0;-4.7255,1.4428,0;-5.2281,2.3074,0;-7.8217,.7997,0;-7.3192,-.0648,0;-5.5901,.9403,0;-6.0926,1.8048,0;-6.9572,1.3023,0;-6.4546,.4377,0;-4.549,3.6264,0;.4341,5.5213,0;

Duplicates CHEMBL104114

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104114.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104114.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104114.sdf

Formula	C₃₄H₃₄N₂O₃
MW	518.65
InChIKey	QAAXRHARSRYPTN-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	5
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	7.6
logP	7.2948
PSA	75.27
MR	158.11
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.7053
PM7_Total_Energy_ev	-5893.90064
PM7_Electronic_Energy_ev	-63286.13709
PM7_Dipole_Debye	5.02071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	469.25
PM7_COSMO_Volue_cubic_ang	685.22
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	2.855780416996569
OPENEYE_Name	~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]-6-phenyl-hexanamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)CCCCCc4ccccc4
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(=O)c1ccccc1)NC(=O)Cc1ccc(cc1)C)CCCCCc1ccccc1
InChI	1/C34H34N2O3/c1-25-17-19-27(20-18-25)23-33(38)36-31-22-21-29(24-30(31)34(39)28-14-8-4-9-15-28)35-32(37)16-10-3-7-13-26-11-5-2-6-12-26/h2,4-6,8-9,11-12,14-15,17-22,24H,3,7,10,13,16,23H2,1H3,(H,35,37)(H,36,38)/f/h35-36H
InChI_3D	1S/C34H34N2O3/c1-25-17-19-27(20-18-25)23-33(38)36-31-22-21-29(24-30(31)34(39)28-14-8-4-9-15-28)35-32(37)16-10-3-7-13-26-11-5-2-6-12-26/h2,4-6,8-9,11-12,14-15,17-22,24H,3,7,10,13,16,23H2,1H3,(H,35,37)(H,36,38)
AuxInfo	1/1/N:28,2,34,1,5,6,32,3,4,33,9,10,30,7,8,31,11,12,13,14,15,16,29,17,20,22,21,18,23,19,24,27,26,25,35,36,39,38,37/E:(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32s33;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;s34;s35;s36;/rC:;-11.0376,-1.648,0;-.8675,.4975,0;.8675,.4975,0;-11.0435,-.648,0;-10.1715,-2.148,0;-.8675,1.5027,0;.8675,1.5027,0;-10.1744,-.1428,0;-9.3025,-1.6428,0;-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;-9.2995,-.6377,0;-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;-8.435,-.1351,0;-4.9768,1.8751,0;-7.5704,.3674,0;-5.8414,1.3725,0;-6.7059,.87,0;-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;-11.4699,-1.8993,0;-1.3001,.2469,0;1.3001,.2469,0;-11.4776,-.3999,0;-10.1708,-2.648,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.1774,.3572,0;-8.8695,-1.8928,0;-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;-8.6863,.2972,0;-8.1837,-.5674,0;-4.7255,1.4428,0;-5.2281,2.3074,0;-7.8217,.7997,0;-7.3192,-.0648,0;-5.5901,.9403,0;-6.0926,1.8048,0;-6.9572,1.3023,0;-6.4546,.4377,0;-4.549,3.6264,0;.4341,5.5213,0;
Duplicates	CHEMBL104114
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104114.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104114.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104114.sdf