CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107690_s0_p0 (8223)

Formula C₂₉H₃₂N₄O₃

MW 484.6

InChIKey ABSGECIJVBAYGR-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.6153

PSA 90.54

MR 145.022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.14987

PM7_Total_Energy_ev -5625.17255

PM7_Electronic_Energy_ev -52765.69495

PM7_Dipole_Debye 2.18556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 520.29

PM7_COSMO_Volue_cubic_ang 598.57

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.715203640746693

OPENEYE_Name ~{N}-[(3~{S})-1-[2-[3-(methylaminomethyl)anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CNC

Canonical_SMILES CNCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1

AuxInfo 1/1/N:27,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,28,29,17,14,15,16,18,26,21,20,19,33,31,32,30,36,35,34/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;s17;s21;s19s25s29;s18s21;s20s26;s27s28;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;s33;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-.4238,7.2137,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-1.2854,7.7214,0;-.4356,6.2086,0;-2.1705,6.2289,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-2.1587,7.2341,0;-1.309,5.7111,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-3.8643,9.2567,0;-3.0181,7.7454,0;-.4723,3.2011,0;-.484,2.2012,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-3.8774,8.2568,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;.0117,7.4593,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;-1.2796,8.2213,0;-.0048,5.9548,0;-2.6071,5.9853,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-4.3642,9.2633,0;-3.3643,9.2501,0;-3.8577,9.7566,0;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-4.3137,8.0125,0;

Duplicates CHEMBL107690_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p0.sdf

Formula	C₂₉H₃₂N₄O₃
MW	484.6
InChIKey	ABSGECIJVBAYGR-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.6153
PSA	90.54
MR	145.022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.14987
PM7_Total_Energy_ev	-5625.17255
PM7_Electronic_Energy_ev	-52765.69495
PM7_Dipole_Debye	2.18556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	520.29
PM7_COSMO_Volue_cubic_ang	598.57
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.715203640746693
OPENEYE_Name	~{N}-[(3~{S})-1-[2-[3-(methylaminomethyl)anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CNC
Canonical_SMILES	CNCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
AuxInfo	1/1/N:27,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,28,29,17,14,15,16,18,26,21,20,19,33,31,32,30,36,35,34/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;s17;s21;s19s25s29;s18s21;s20s26;s27s28;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;s33;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-.4238,7.2137,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-1.2854,7.7214,0;-.4356,6.2086,0;-2.1705,6.2289,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-2.1587,7.2341,0;-1.309,5.7111,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-3.8643,9.2567,0;-3.0181,7.7454,0;-.4723,3.2011,0;-.484,2.2012,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-3.8774,8.2568,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;.0117,7.4593,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;-1.2796,8.2213,0;-.0048,5.9548,0;-2.6071,5.9853,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-4.3642,9.2633,0;-3.3643,9.2501,0;-3.8577,9.7566,0;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-4.3137,8.0125,0;
Duplicates	CHEMBL107690_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p0.sdf