CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111608_p7 (12660)

Formula C₃₂H₃₉BrN₅O₄

MW 637.6

InChIKey DPROMYPNLAQOTF-LNUPKHJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 3.7137

PSA 105.07

MR 172.182

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.67375

PM7_Total_Energy_ev -6785.55909

PM7_Electronic_Energy_ev -73797.0203

PM7_Dipole_Debye 16.26311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.139

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 550.62

PM7_COSMO_Volue_cubic_ang 754.63

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 11.139

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -7.486

PM7_Electronigativity_ev 7.486

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 7.670434711196277

OPENEYE_Name (~{S})-[2-[4-[[(1~{R})-3-[(5-bromo-2-pyridyl)amino]-3-oxo-1-(piperidine-1-carbonyl)propyl]carbamoyl]phenyl]phenyl]methyl-(2-methoxyethyl)-methyl-ammonium

SMILES c1ccc(c(c1)c2ccc(cc2)C(=O)NC(C(=O)N3CCCCC3)CC(=O)Nc4ccc(cn4)Br)C[NH+](C)CCOC

Canonical_SMILES COCC[N@H+](Cc1ccccc1c1ccc(cc1)C(=O)N[C@@H](C(=O)N1CCCCC1)CC(=O)Nc1ccc(cn1)Br)C

InChI 1/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/p+1/fC32H39BrN5O4/h35-37H/q+1

InChI_3D 1S/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/p+1/t28-/m1/s1

AuxInfo 1/1/N:26,27,21,2,1,22,23,8,3,4,5,6,7,9,10,24,25,30,31,29,11,28,12,14,15,16,13,32,17,20,18,19,42,33,36,35,37,34,40,38,39,41/E:(6,7)(10,11)(12,13)(16,17)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;;s4d5;d3s12;s6d7;d8s13;s9d11;s10;s14;;;;s21;s21;s22;s23;;;s15;s20;;s30;s19s29;s11d17;s19s24s25;s17s20;s18s32;s26s28s30;d18;d19;d20;s27s31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;s37;/rC:-.842,8.571,0;-1.3395,9.4385,0;-1.3395,7.7035,0;-2.3371,5.9729,0;-3.8422,6.836,0;-2.8371,5.1009,0;-4.3422,5.964,0;-2.3447,9.4385,0;;-.8675,.4975,0;.8675,1.5027,0;-2.8421,6.836,0;-2.3447,7.7035,0;-3.8422,5.092,0;-2.8524,8.571,0;.8675,.4975,0;-.8675,1.5027,0;-4.3396,4.2245,0;-5.202,2.9899,0;-2.5995,1.4976,0;-7.8047,1.477,0;-7.8105,2.477,0;-6.9386,.9771,0;-6.9415,2.9822,0;-6.0695,1.4822,0;-4.8524,9.571,0;-8.8524,8.571,0;-3.8524,8.571,0;-3.467,1.995,0;-5.8524,8.571,0;-6.8524,8.571,0;-4.3345,2.4925,0;0,2.0104,0;-6.0666,2.4874,0;-1.735,2.0001,0;-3.8371,3.36,0;-4.8524,8.571,0;-5.3396,4.2216,0;-5.205,3.9899,0;-2.5966,.4976,0;-7.8524,8.571,0;1.7328,-.0038,0;-.342,8.571,0;-1.0889,9.8712,0;-1.0889,7.2709,0;-1.8371,5.9751,0;-4.0928,7.2686,0;-2.5845,4.6694,0;-4.8422,5.964,0;-2.5934,9.8723,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-7.9747,1.0068,0;-8.2974,1.5619,0;-8.3025,2.3878,0;-7.9834,2.9462,0;-6.6164,.5947,0;-7.2596,.5937,0;-7.2647,3.3636,0;-6.6227,3.3674,0;-5.5771,1.5686,0;-5.8981,1.0125,0;-5.3524,9.571,0;-4.3524,9.571,0;-4.8524,10.071,0;-8.8524,8.071,0;-8.8524,9.071,0;-9.3524,8.571,0;-3.8524,8.071,0;-3.8524,9.071,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-5.8524,9.071,0;-5.8524,8.071,0;-6.8524,8.071,0;-6.8524,9.071,0;-4.5833,2.0587,0;-1.7365,2.5001,0;-3.3371,3.3614,0;-4.8524,8.071,0;

Duplicates CHEMBL111608_p7;CHEMBL366065_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p7.sdf

Formula	C₃₂H₃₉BrN₅O₄
MW	637.6
InChIKey	DPROMYPNLAQOTF-LNUPKHJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	3.7137
PSA	105.07
MR	172.182
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.67375
PM7_Total_Energy_ev	-6785.55909
PM7_Electronic_Energy_ev	-73797.0203
PM7_Dipole_Debye	16.26311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.139
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	550.62
PM7_COSMO_Volue_cubic_ang	754.63
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	11.139
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-7.486
PM7_Electronigativity_ev	7.486
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	7.670434711196277
OPENEYE_Name	(~{S})-[2-[4-[[(1~{R})-3-[(5-bromo-2-pyridyl)amino]-3-oxo-1-(piperidine-1-carbonyl)propyl]carbamoyl]phenyl]phenyl]methyl-(2-methoxyethyl)-methyl-ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)C(=O)NC(C(=O)N3CCCCC3)CC(=O)Nc4ccc(cn4)Br)C[NH+](C)CCOC
Canonical_SMILES	COCC[N@H+](Cc1ccccc1c1ccc(cc1)C(=O)N[C@@H](C(=O)N1CCCCC1)CC(=O)Nc1ccc(cn1)Br)C
InChI	1/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/p+1/fC32H39BrN5O4/h35-37H/q+1
InChI_3D	1S/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/p+1/t28-/m1/s1
AuxInfo	1/1/N:26,27,21,2,1,22,23,8,3,4,5,6,7,9,10,24,25,30,31,29,11,28,12,14,15,16,13,32,17,20,18,19,42,33,36,35,37,34,40,38,39,41/E:(6,7)(10,11)(12,13)(16,17)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;;s4d5;d3s12;s6d7;d8s13;s9d11;s10;s14;;;;s21;s21;s22;s23;;;s15;s20;;s30;s19s29;s11d17;s19s24s25;s17s20;s18s32;s26s28s30;d18;d19;d20;s27s31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;s37;/rC:-.842,8.571,0;-1.3395,9.4385,0;-1.3395,7.7035,0;-2.3371,5.9729,0;-3.8422,6.836,0;-2.8371,5.1009,0;-4.3422,5.964,0;-2.3447,9.4385,0;;-.8675,.4975,0;.8675,1.5027,0;-2.8421,6.836,0;-2.3447,7.7035,0;-3.8422,5.092,0;-2.8524,8.571,0;.8675,.4975,0;-.8675,1.5027,0;-4.3396,4.2245,0;-5.202,2.9899,0;-2.5995,1.4976,0;-7.8047,1.477,0;-7.8105,2.477,0;-6.9386,.9771,0;-6.9415,2.9822,0;-6.0695,1.4822,0;-4.8524,9.571,0;-8.8524,8.571,0;-3.8524,8.571,0;-3.467,1.995,0;-5.8524,8.571,0;-6.8524,8.571,0;-4.3345,2.4925,0;0,2.0104,0;-6.0666,2.4874,0;-1.735,2.0001,0;-3.8371,3.36,0;-4.8524,8.571,0;-5.3396,4.2216,0;-5.205,3.9899,0;-2.5966,.4976,0;-7.8524,8.571,0;1.7328,-.0038,0;-.342,8.571,0;-1.0889,9.8712,0;-1.0889,7.2709,0;-1.8371,5.9751,0;-4.0928,7.2686,0;-2.5845,4.6694,0;-4.8422,5.964,0;-2.5934,9.8723,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-7.9747,1.0068,0;-8.2974,1.5619,0;-8.3025,2.3878,0;-7.9834,2.9462,0;-6.6164,.5947,0;-7.2596,.5937,0;-7.2647,3.3636,0;-6.6227,3.3674,0;-5.5771,1.5686,0;-5.8981,1.0125,0;-5.3524,9.571,0;-4.3524,9.571,0;-4.8524,10.071,0;-8.8524,8.071,0;-8.8524,9.071,0;-9.3524,8.571,0;-3.8524,8.071,0;-3.8524,9.071,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-5.8524,9.071,0;-5.8524,8.071,0;-6.8524,8.071,0;-6.8524,9.071,0;-4.5833,2.0587,0;-1.7365,2.5001,0;-3.3371,3.3614,0;-4.8524,8.071,0;
Duplicates	CHEMBL111608_p7;CHEMBL366065_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p7.sdf