CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106146_s0_p0 (6451)

Formula C₂₈H₃₆N₄O₃

MW 476.62

InChIKey LUBQEJPIFDGWBL-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.5182

PSA 104.53

MR 140.664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.03594

PM7_Total_Energy_ev -5557.41631

PM7_Electronic_Energy_ev -55359.82116

PM7_Dipole_Debye 2.01311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 471.87

PM7_COSMO_Volue_cubic_ang 604.31

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.786987121039435

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

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NC4CCC(CC4)CN

Canonical_SMILES NC[C@@H]1CC[C@@H](CC1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C28H36N4O3/c29-18-20-9-15-24(16-10-20)30-26(33)19-32-17-5-4-8-25(28(32)35)31-27(34)23-13-11-22(12-14-23)21-6-2-1-3-7-21/h1-3,6-7,11-14,20,24-25H,4-5,8-10,15-19,29H2,(H,30,33)(H,31,34)/f/h30-31H

InChI_3D 1S/C28H36N4O3/c29-18-20-9-15-24(16-10-20)30-26(33)19-32-17-5-4-8-25(28(32)35)31-27(34)23-13-11-22(12-14-23)21-6-2-1-3-7-21/h1-3,6-7,11-14,20,24-25H,4-5,8-10,15-19,29H2,(H,30,33)(H,31,34)/t20-,24+,25-/m0/s1

AuxInfo 1/1/N:1,2,3,16,17,4,5,18,19,20,6,7,8,9,21,22,23,28,27,25,10,11,12,26,24,15,14,13,30,32,31,29,35,34,33/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;;;s19;s20;s17;s13s18;s19s20;s21s22;s15;s25;s13s23s27;s28;s14s24;s15s26;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s28;s30;s30;s31;s32;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-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;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;-2.9313,7.0783,0;-1.5914,8.1805,0;-2.2927,6.302,0;-.9528,7.4042,0;.4188,1.7552,0;-1.6255,.8001,0;-2.5774,8.0136,0;-1.3002,6.4611,0;-.4723,3.2011,0;-2.562,9.7636,0;-.484,2.2012,0;-2.5532,10.7635,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-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;-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;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;-3.3613,7.3333,0;-3.2567,6.6988,0;-1.1562,8.4267,0;-1.7587,8.6517,0;-2.7286,6.0571,0;-2.1281,5.8299,0;-.5212,7.1517,0;-.6284,7.7848,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.0688,8.1057,0;-.8085,6.3704,0;.0277,3.1953,0;-.9723,3.207,0;-2.062,9.7592,0;-3.062,9.768,0;-2.118,11.0097,0;-2.984,11.0173,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;

Duplicates CHEMBL106146_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106146_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106146_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106146_s0_p0.sdf

Formula	C₂₈H₃₆N₄O₃
MW	476.62
InChIKey	LUBQEJPIFDGWBL-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.5182
PSA	104.53
MR	140.664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.03594
PM7_Total_Energy_ev	-5557.41631
PM7_Electronic_Energy_ev	-55359.82116
PM7_Dipole_Debye	2.01311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	471.87
PM7_COSMO_Volue_cubic_ang	604.31
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.786987121039435
OPENEYE_Name	~{N}-[(3~{S})-1-[2-[[4-(aminomethyl)cyclohexyl]amino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NC4CCC(CC4)CN
Canonical_SMILES	NC[C@@H]1CC[C@@H](CC1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C28H36N4O3/c29-18-20-9-15-24(16-10-20)30-26(33)19-32-17-5-4-8-25(28(32)35)31-27(34)23-13-11-22(12-14-23)21-6-2-1-3-7-21/h1-3,6-7,11-14,20,24-25H,4-5,8-10,15-19,29H2,(H,30,33)(H,31,34)/f/h30-31H
InChI_3D	1S/C28H36N4O3/c29-18-20-9-15-24(16-10-20)30-26(33)19-32-17-5-4-8-25(28(32)35)31-27(34)23-13-11-22(12-14-23)21-6-2-1-3-7-21/h1-3,6-7,11-14,20,24-25H,4-5,8-10,15-19,29H2,(H,30,33)(H,31,34)/t20-,24+,25-/m0/s1
AuxInfo	1/1/N:1,2,3,16,17,4,5,18,19,20,6,7,8,9,21,22,23,28,27,25,10,11,12,26,24,15,14,13,30,32,31,29,35,34,33/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;;;s19;s20;s17;s13s18;s19s20;s21s22;s15;s25;s13s23s27;s28;s14s24;s15s26;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s28;s30;s30;s31;s32;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-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;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;-2.9313,7.0783,0;-1.5914,8.1805,0;-2.2927,6.302,0;-.9528,7.4042,0;.4188,1.7552,0;-1.6255,.8001,0;-2.5774,8.0136,0;-1.3002,6.4611,0;-.4723,3.2011,0;-2.562,9.7636,0;-.484,2.2012,0;-2.5532,10.7635,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-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;-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;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;-3.3613,7.3333,0;-3.2567,6.6988,0;-1.1562,8.4267,0;-1.7587,8.6517,0;-2.7286,6.0571,0;-2.1281,5.8299,0;-.5212,7.1517,0;-.6284,7.7848,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.0688,8.1057,0;-.8085,6.3704,0;.0277,3.1953,0;-.9723,3.207,0;-2.062,9.7592,0;-3.062,9.768,0;-2.118,11.0097,0;-2.984,11.0173,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;
Duplicates	CHEMBL106146_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106146_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106146_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106146_s0_p0.sdf