CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111608_p0 (12659)

Formula C₃₂H₃₈BrN₅O₄

MW 636.59

InChIKey DPROMYPNLAQOTF-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 5.1308

PSA 103.87

MR 170.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.06988

PM7_Total_Energy_ev -6778.01768

PM7_Electronic_Energy_ev -71268.50399

PM7_Dipole_Debye 2.08922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 571.25

PM7_COSMO_Volue_cubic_ang 752.71

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.6101387089032877

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

SMILES c1ccc(c(c1)c2ccc(cc2)C(=O)NC(C(=O)N3CCCCC3)CC(=O)Nc4ccc(cn4)Br)CN(C)CCOC

Canonical_SMILES COCCN(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)/f/h35-36H

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)/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.5989,-2.2612,0;-10.1066,-1.3995,0;-8.5989,-2.2582,0;-6.6065,-.5128,0;-6.6014,-2.2478,0;-5.6013,-.5098,0;-5.5962,-2.2448,0;-9.6091,-.5261,0;;-.8675,.4975,0;.8675,1.5027,0;-7.1015,-1.3817,0;-8.1015,-1.3847,0;-5.0911,-1.3758,0;-8.604,-.5142,0;.8675,.4975,0;-.8675,1.5027,0;-4.0911,-1.3728,0;-2.5907,-1.5024,0;-2.5995,1.4976,0;.6714,-3.373,0;-.1917,-3.8781,0;.6714,-2.3729,0;-1.0637,-3.378,0;-.2006,-1.8729,0;-6.6143,1.2296,0;-9.6347,4.676,0;-8.1092,.3548,0;-2.5966,.4976,0;-8.1194,2.0868,0;-8.6245,2.9498,0;-2.5936,-.5024,0;0,2.0104,0;-1.0726,-2.3729,0;-1.735,2.0001,0;-3.5936,-.5054,0;-7.6143,1.2237,0;-3.5885,-2.2374,0;-3.4552,-2.005,0;-3.467,1.995,0;-9.1296,3.8129,0;1.7328,-.0038,0;-9.8464,-2.6956,0;-10.6066,-1.4032,0;-8.347,-2.6901,0;-6.8584,-.0809,0;-6.8508,-2.6811,0;-5.3539,-.0753,0;-5.3462,-2.6778,0;-9.8629,-.0953,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.1637,-3.2852,0;.8443,-3.8422,0;.1316,-4.2595,0;-.5116,-4.2623,0;.8415,-1.9028,0;1.1639,-2.4593,0;-1.2324,-3.8487,0;-1.5567,-3.2946,0;-.5216,-1.4896,0;.1204,-1.4896,0;-6.6172,1.7296,0;-6.6113,.7296,0;-6.1143,1.2326,0;-10.0662,4.4234,0;-9.2032,4.9285,0;-9.8872,5.1075,0;-8.5436,.6022,0;-7.6747,.1073,0;-2.0966,.4991,0;-3.0966,.4961,0;-7.6878,2.3393,0;-8.5509,1.8342,0;-9.056,2.6973,0;-8.1929,3.2024,0;-2.0936,-.5009,0;-1.7365,2.5001,0;-3.8449,-.0731,0;

Duplicates CHEMBL111608_p0;CHEMBL366065_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p0.sdf

Formula	C₃₂H₃₈BrN₅O₄
MW	636.59
InChIKey	DPROMYPNLAQOTF-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	5.1308
PSA	103.87
MR	170.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.06988
PM7_Total_Energy_ev	-6778.01768
PM7_Electronic_Energy_ev	-71268.50399
PM7_Dipole_Debye	2.08922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	571.25
PM7_COSMO_Volue_cubic_ang	752.71
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.6101387089032877
OPENEYE_Name	~{N}-[(1~{R})-3-[(5-bromo-2-pyridyl)amino]-3-oxo-1-(piperidine-1-carbonyl)propyl]-4-[2-[[2-methoxyethyl(methyl)amino]methyl]phenyl]benzamide
SMILES	c1ccc(c(c1)c2ccc(cc2)C(=O)NC(C(=O)N3CCCCC3)CC(=O)Nc4ccc(cn4)Br)CN(C)CCOC
Canonical_SMILES	COCCN(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)/f/h35-36H
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)/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.5989,-2.2612,0;-10.1066,-1.3995,0;-8.5989,-2.2582,0;-6.6065,-.5128,0;-6.6014,-2.2478,0;-5.6013,-.5098,0;-5.5962,-2.2448,0;-9.6091,-.5261,0;;-.8675,.4975,0;.8675,1.5027,0;-7.1015,-1.3817,0;-8.1015,-1.3847,0;-5.0911,-1.3758,0;-8.604,-.5142,0;.8675,.4975,0;-.8675,1.5027,0;-4.0911,-1.3728,0;-2.5907,-1.5024,0;-2.5995,1.4976,0;.6714,-3.373,0;-.1917,-3.8781,0;.6714,-2.3729,0;-1.0637,-3.378,0;-.2006,-1.8729,0;-6.6143,1.2296,0;-9.6347,4.676,0;-8.1092,.3548,0;-2.5966,.4976,0;-8.1194,2.0868,0;-8.6245,2.9498,0;-2.5936,-.5024,0;0,2.0104,0;-1.0726,-2.3729,0;-1.735,2.0001,0;-3.5936,-.5054,0;-7.6143,1.2237,0;-3.5885,-2.2374,0;-3.4552,-2.005,0;-3.467,1.995,0;-9.1296,3.8129,0;1.7328,-.0038,0;-9.8464,-2.6956,0;-10.6066,-1.4032,0;-8.347,-2.6901,0;-6.8584,-.0809,0;-6.8508,-2.6811,0;-5.3539,-.0753,0;-5.3462,-2.6778,0;-9.8629,-.0953,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.1637,-3.2852,0;.8443,-3.8422,0;.1316,-4.2595,0;-.5116,-4.2623,0;.8415,-1.9028,0;1.1639,-2.4593,0;-1.2324,-3.8487,0;-1.5567,-3.2946,0;-.5216,-1.4896,0;.1204,-1.4896,0;-6.6172,1.7296,0;-6.6113,.7296,0;-6.1143,1.2326,0;-10.0662,4.4234,0;-9.2032,4.9285,0;-9.8872,5.1075,0;-8.5436,.6022,0;-7.6747,.1073,0;-2.0966,.4991,0;-3.0966,.4961,0;-7.6878,2.3393,0;-8.5509,1.8342,0;-9.056,2.6973,0;-8.1929,3.2024,0;-2.0936,-.5009,0;-1.7365,2.5001,0;-3.8449,-.0731,0;
Duplicates	CHEMBL111608_p0;CHEMBL366065_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111608_p0.sdf