CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112212 (13372)

Formula C₂₈H₃₅BrCl₂N₄O₆

MW 674.42

InChIKey KICXDAGYBNTTQH-SXBHJVECNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.88

logP 5.216

PSA 159.85

MR 160.101

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.32757

PM7_Total_Energy_ev -7186.35388

PM7_Electronic_Energy_ev -67332.00768

PM7_Dipole_Debye 6.10614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 635.14

PM7_COSMO_Volue_cubic_ang 732.98

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 3.301546632591702

OPENEYE_Name ~{N}-[(1~{S},2~{S})-1-[(4-bromophenyl)methoxymethyl]-4-[[(1~{S})-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-hydroxy-4-oxo-butyl]-3,4-dichloro-benzamide

SMILES c1cc(c(cc1C(=O)NC(COCc2ccc(cc2)Br)C(CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)O)Cl)Cl

Canonical_SMILES CC(C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)COCc1ccc(cc1)Br)O)C)C

InChI 1/C28H35BrCl2N4O6/c1-15(2)10-22(26(32)38)34-27(39)16(3)33-25(37)12-24(36)23(14-41-13-17-4-7-19(29)8-5-17)35-28(40)18-6-9-20(30)21(31)11-18/h4-9,11,15-16,22-24,36H,10,12-14H2,1-3H3,(H2,32,38)(H,33,37)(H,34,39)(H,35,40)/f/h33-35H,32H2

InChI_3D 1S/C28H35BrCl2N4O6/c1-15(2)10-22(26(32)38)34-27(39)16(3)33-25(37)12-24(36)23(14-41-13-17-4-7-19(29)8-5-17)35-28(40)18-6-9-20(30)21(31)11-18/h4-9,11,15-16,22-24,36H,10,12-14H2,1-3H3,(H2,32,38)(H,33,37)(H,34,39)(H,35,40)/t16-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:18,19,17,2,3,1,5,6,4,22,7,21,20,23,26,25,9,8,12,10,11,24,27,28,14,15,16,13,41,39,40,29,31,32,30,37,34,35,36,33,38/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;;;;;;s9;s14;;;s15s22;s16s17;s18s19s22;s23;s21s27;s15;s13s27;s14s25;s16s24;d13;d14;d15;d16;s28;s20s23;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s37;/rC:;7.7914,-1.51,0;6.9217,-3.0113,0;-.8675,.4975,0;8.6612,-2.0139,0;7.7915,-3.5152,0;.8675,1.5027,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;0,2.0104,0;8.6656,-3.019,0;1.7328,-.0038,0;4.9686,2.5896,0;2.9736,6.0566,0;5.4724,5.187,0;5.8364,3.8204,0;4.9765,8.0537,0;3.978,9.0552,0;6.0607,-1.51,0;4.4674,1.7243,0;3.9751,7.0552,0;4.3301,-.5075,0;3.9736,6.0552,0;4.9711,4.3217,0;3.9765,8.0552,0;3.4648,-.0063,0;3.9661,.859,0;2.4724,5.1913,0;2.5995,.495,0;4.4699,3.4564,0;4.9736,6.0537,0;1.7313,-1.0038,0;5.9686,2.5882,0;2.4749,6.9234,0;6.4724,5.1855,0;4.8314,.3578,0;5.1954,-1.0088,0;-1.735,2.0001,0;0,3.0104,0;9.5309,-3.5203,0;0,-.5,0;7.7914,-1.01,0;6.488,-3.2601,0;-1.3001,.2469,0;9.0938,-1.7632,0;7.7893,-4.0152,0;1.3012,1.7514,0;6.0871,4.2531,0;5.5858,3.3878,0;6.2691,3.5698,0;4.9758,7.5537,0;4.9773,8.5537,0;5.4765,8.053,0;4.478,9.0545,0;3.478,9.0559,0;3.9787,9.5552,0;5.8101,-1.9427,0;6.3114,-1.0774,0;4.9,1.4737,0;4.0347,1.975,0;4.4751,7.0545,0;3.4751,7.0559,0;4.5808,-.0749,0;4.0795,-.9402,0;3.9729,5.5552,0;4.5385,4.5723,0;3.4765,8.0559,0;3.2142,-.4389,0;3.5335,1.1097,0;1.9724,5.1921,0;2.7218,4.758,0;2.6003,.995,0;3.9699,3.4571,0;5.2243,6.4864,0;5.2648,.6071,0;

Duplicates CHEMBL112212

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112212.sdf

Formula	C₂₈H₃₅BrCl₂N₄O₆
MW	674.42
InChIKey	KICXDAGYBNTTQH-SXBHJVECNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.88
logP	5.216
PSA	159.85
MR	160.101
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.32757
PM7_Total_Energy_ev	-7186.35388
PM7_Electronic_Energy_ev	-67332.00768
PM7_Dipole_Debye	6.10614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	635.14
PM7_COSMO_Volue_cubic_ang	732.98
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	3.301546632591702
OPENEYE_Name	~{N}-[(1~{S},2~{S})-1-[(4-bromophenyl)methoxymethyl]-4-[[(1~{S})-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-hydroxy-4-oxo-butyl]-3,4-dichloro-benzamide
SMILES	c1cc(c(cc1C(=O)NC(COCc2ccc(cc2)Br)C(CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)O)Cl)Cl
Canonical_SMILES	CC(C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)COCc1ccc(cc1)Br)O)C)C
InChI	1/C28H35BrCl2N4O6/c1-15(2)10-22(26(32)38)34-27(39)16(3)33-25(37)12-24(36)23(14-41-13-17-4-7-19(29)8-5-17)35-28(40)18-6-9-20(30)21(31)11-18/h4-9,11,15-16,22-24,36H,10,12-14H2,1-3H3,(H2,32,38)(H,33,37)(H,34,39)(H,35,40)/f/h33-35H,32H2
InChI_3D	1S/C28H35BrCl2N4O6/c1-15(2)10-22(26(32)38)34-27(39)16(3)33-25(37)12-24(36)23(14-41-13-17-4-7-19(29)8-5-17)35-28(40)18-6-9-20(30)21(31)11-18/h4-9,11,15-16,22-24,36H,10,12-14H2,1-3H3,(H2,32,38)(H,33,37)(H,34,39)(H,35,40)/t16-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:18,19,17,2,3,1,5,6,4,22,7,21,20,23,26,25,9,8,12,10,11,24,27,28,14,15,16,13,41,39,40,29,31,32,30,37,34,35,36,33,38/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;;;;;;s9;s14;;;s15s22;s16s17;s18s19s22;s23;s21s27;s15;s13s27;s14s25;s16s24;d13;d14;d15;d16;s28;s20s23;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s37;/rC:;7.7914,-1.51,0;6.9217,-3.0113,0;-.8675,.4975,0;8.6612,-2.0139,0;7.7915,-3.5152,0;.8675,1.5027,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;0,2.0104,0;8.6656,-3.019,0;1.7328,-.0038,0;4.9686,2.5896,0;2.9736,6.0566,0;5.4724,5.187,0;5.8364,3.8204,0;4.9765,8.0537,0;3.978,9.0552,0;6.0607,-1.51,0;4.4674,1.7243,0;3.9751,7.0552,0;4.3301,-.5075,0;3.9736,6.0552,0;4.9711,4.3217,0;3.9765,8.0552,0;3.4648,-.0063,0;3.9661,.859,0;2.4724,5.1913,0;2.5995,.495,0;4.4699,3.4564,0;4.9736,6.0537,0;1.7313,-1.0038,0;5.9686,2.5882,0;2.4749,6.9234,0;6.4724,5.1855,0;4.8314,.3578,0;5.1954,-1.0088,0;-1.735,2.0001,0;0,3.0104,0;9.5309,-3.5203,0;0,-.5,0;7.7914,-1.01,0;6.488,-3.2601,0;-1.3001,.2469,0;9.0938,-1.7632,0;7.7893,-4.0152,0;1.3012,1.7514,0;6.0871,4.2531,0;5.5858,3.3878,0;6.2691,3.5698,0;4.9758,7.5537,0;4.9773,8.5537,0;5.4765,8.053,0;4.478,9.0545,0;3.478,9.0559,0;3.9787,9.5552,0;5.8101,-1.9427,0;6.3114,-1.0774,0;4.9,1.4737,0;4.0347,1.975,0;4.4751,7.0545,0;3.4751,7.0559,0;4.5808,-.0749,0;4.0795,-.9402,0;3.9729,5.5552,0;4.5385,4.5723,0;3.4765,8.0559,0;3.2142,-.4389,0;3.5335,1.1097,0;1.9724,5.1921,0;2.7218,4.758,0;2.6003,.995,0;3.9699,3.4571,0;5.2243,6.4864,0;5.2648,.6071,0;
Duplicates	CHEMBL112212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112212.sdf