CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106183_s0_p0 (6490)

Formula C₃₂H₃₈N₄O₃

MW 526.68

InChIKey VKRLWYNKNPYLMT-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.21

logP 5.3468

PSA 81.75

MR 159.537

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.7458

PM7_Total_Energy_ev -6074.77453

PM7_Electronic_Energy_ev -59396.56139

PM7_Dipole_Debye 1.85349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 566.61

PM7_COSMO_Volue_cubic_ang 672.89

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.658419179123385

OPENEYE_Name ~{N}-[(3~{S})-1-[2-[3-(diethylaminomethyl)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)CN(CC)CC

Canonical_SMILES CCN(Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)CC

InChI 1/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/f/h33-34H

InChI_3D 1S/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/t29-/m0/s1

AuxInfo 1/1/N:27,28,31,32,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,29,30,17,14,15,16,18,26,21,20,19,34,35,36,33,39,38,37/E:(1,2)(3,4)(6,7)(12,13)(16,17)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;;s17;s21;s27;s28;s19s25s30;s18s21;s20s26;s29s31s32;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;/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;-5.6225,7.2797,0;-3.8511,10.2566,0;-3.0181,7.7454,0;-.4723,3.2011,0;-4.75,7.7682,0;-3.8643,9.2567,0;-.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;-5.3782,6.8434,0;-5.8668,7.7159,0;-6.0588,7.0354,0;-4.3511,10.2632,0;-3.3511,10.25,0;-3.8445,10.7566,0;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-4.9942,8.2045,0;-4.5057,7.332,0;-3.3643,9.2501,0;-4.3642,9.2633,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;

Duplicates CHEMBL106183_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p0.sdf

Formula	C₃₂H₃₈N₄O₃
MW	526.68
InChIKey	VKRLWYNKNPYLMT-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.21
logP	5.3468
PSA	81.75
MR	159.537
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.7458
PM7_Total_Energy_ev	-6074.77453
PM7_Electronic_Energy_ev	-59396.56139
PM7_Dipole_Debye	1.85349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	566.61
PM7_COSMO_Volue_cubic_ang	672.89
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.658419179123385
OPENEYE_Name	~{N}-[(3~{S})-1-[2-[3-(diethylaminomethyl)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)CN(CC)CC
Canonical_SMILES	CCN(Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)CC
InChI	1/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/f/h33-34H
InChI_3D	1S/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/t29-/m0/s1
AuxInfo	1/1/N:27,28,31,32,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,29,30,17,14,15,16,18,26,21,20,19,34,35,36,33,39,38,37/E:(1,2)(3,4)(6,7)(12,13)(16,17)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;;s17;s21;s27;s28;s19s25s30;s18s21;s20s26;s29s31s32;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;/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;-5.6225,7.2797,0;-3.8511,10.2566,0;-3.0181,7.7454,0;-.4723,3.2011,0;-4.75,7.7682,0;-3.8643,9.2567,0;-.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;-5.3782,6.8434,0;-5.8668,7.7159,0;-6.0588,7.0354,0;-4.3511,10.2632,0;-3.3511,10.25,0;-3.8445,10.7566,0;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-4.9942,8.2045,0;-4.5057,7.332,0;-3.3643,9.2501,0;-4.3642,9.2633,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL106183_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p0.sdf