CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186411_p0 (2528262)

Formula C₃₃H₃₁BrClN₅O₄

MW 677

InChIKey ZYFJIAPGOHYCRC-WUPVYKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.71

logP 6.1866

PSA 139.34

MR 175.733

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.29421

PM7_Total_Energy_ev -7073.57807

PM7_Electronic_Energy_ev -77888.75258

PM7_Dipole_Debye 4.91543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 528.1

PM7_COSMO_Volue_cubic_ang 749.78

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 3.539341996129389

OPENEYE_Name (2~{S},3~{R})-2-amino-~{N}-[(1~{S})-2-[3-(7-bromo-6-chloro-4-oxo-quinazolin-3-yl)propanoylamino]-1-[3-(2-naphthyl)phenyl]ethyl]-3-hydroxy-butanamide

SMILES c1ccc2cc(ccc2c1)c3cccc(c3)C(CNC(=O)CCn4cnc5cc(c(cc5c4=O)Cl)Br)NC(=O)C(C(C)O)N

Canonical_SMILES O=C(CCn1cnc2c(c1=O)cc(c(c2)Br)Cl)NC[C@H](c1cccc(c1)c1ccc2c(c1)cccc2)NC(=O)[C@H]([C@H](O)C)N

InChI 1/C33H31BrClN5O4/c1-19(41)31(36)32(43)39-29(24-8-4-7-22(14-24)23-10-9-20-5-2-3-6-21(20)13-23)17-37-30(42)11-12-40-18-38-28-16-26(34)27(35)15-25(28)33(40)44/h2-10,13-16,18-19,29,31,41H,11-12,17,36H2,1H3,(H,37,42)(H,39,43)/f/h37,39H

InChI_3D 1S/C33H31BrClN5O4/c1-19(41)31(36)32(43)39-29(24-8-4-7-22(14-24)23-10-9-20-5-2-3-6-21(20)13-23)17-37-30(42)11-12-40-18-38-28-16-26(34)27(35)15-25(28)33(40)44/h2-10,13-16,18-19,29,31,41H,11-12,17,36H2,1H3,(H,37,42)(H,39,43)/t19-,29-,31+/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,5,7,9,6,8,28,29,10,11,12,13,30,23,33,14,15,17,16,19,18,22,21,20,31,25,32,26,24,44,43,36,37,34,38,35,42,40,41,39/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;;;;d4s6;d5s10s14;s8d10;s7d11s16;d12;d9s11;d13s18;s12;s13d21;;s18;;;;s25;s28;;s19s30;s26;s27s32;s20d23;s23s24s29;s32;s25s30;s26s31;d24;d25;d26;s33;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;s36;s37;s38;s42;/rC:15.5644,1.2648,0;15.0601,2.1349,0;9.5512,1.2614,0;15.0631,.3989,0;14.0546,2.1391,0;13.5617,-.4725,0;10.5512,1.2584,0;12.5569,-.4757,0;9.0486,.3909,0;12.5555,1.269,0;10.551,-.4767,0;.8679,-.4977,0;.8679,1.5135,0;14.0614,.3938,0;13.5583,1.2645,0;12.0537,.3951,0;11.0537,.3937,0;1.7371,0,0;9.5459,-.4826,0;1.7358,1.0056,0;;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;6.0728,-1.4979,0;8.6707,-3.7301,0;7.1705,-6.3281,0;5.2068,-.9978,0;4.3408,-.4978,0;7.8048,-1.498,0;8.6708,-1.9981,0;8.1706,-4.5961,0;7.6706,-5.4621,0;2.6012,1.5123,0;3.4748,.0023,0;9.0366,-5.0962,0;6.9388,-.998,0;8.1707,-2.8641,0;2.6037,-1.4989,0;6.0727,-2.4979,0;9.6707,-3.7302,0;6.8046,-4.962,0;-.8653,-.5013,0;-.8675,1.5031,0;16.0644,1.2649,0;15.3106,2.5676,0;9.3019,1.6948,0;15.3139,-.0336,0;13.8038,2.5717,0;13.8125,-.905,0;10.8013,1.6914,0;12.3076,-.9091,0;8.5486,.3924,0;12.3059,1.7023,0;10.8023,-.909,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;7.6035,-6.5781,0;6.7375,-6.0781,0;6.9205,-6.7611,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;7.5548,-1.931,0;8.0548,-1.065,0;9.1038,-2.2481,0;7.7376,-4.3461,0;8.1035,-5.7121,0;9.4696,-4.8462,0;9.0366,-5.5962,0;6.9389,-.498,0;7.6707,-2.864,0;6.3715,-5.212,0;

Duplicates CHEMBL5186411_p0;CHEMBL5196812_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186411_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186411_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186411_p0.sdf

Formula	C₃₃H₃₁BrClN₅O₄
MW	677
InChIKey	ZYFJIAPGOHYCRC-WUPVYKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.71
logP	6.1866
PSA	139.34
MR	175.733
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.29421
PM7_Total_Energy_ev	-7073.57807
PM7_Electronic_Energy_ev	-77888.75258
PM7_Dipole_Debye	4.91543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	528.1
PM7_COSMO_Volue_cubic_ang	749.78
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	3.539341996129389
OPENEYE_Name	(2~{S},3~{R})-2-amino-~{N}-[(1~{S})-2-[3-(7-bromo-6-chloro-4-oxo-quinazolin-3-yl)propanoylamino]-1-[3-(2-naphthyl)phenyl]ethyl]-3-hydroxy-butanamide
SMILES	c1ccc2cc(ccc2c1)c3cccc(c3)C(CNC(=O)CCn4cnc5cc(c(cc5c4=O)Cl)Br)NC(=O)C(C(C)O)N
Canonical_SMILES	O=C(CCn1cnc2c(c1=O)cc(c(c2)Br)Cl)NC[C@H](c1cccc(c1)c1ccc2c(c1)cccc2)NC(=O)[C@H]([C@H](O)C)N
InChI	1/C33H31BrClN5O4/c1-19(41)31(36)32(43)39-29(24-8-4-7-22(14-24)23-10-9-20-5-2-3-6-21(20)13-23)17-37-30(42)11-12-40-18-38-28-16-26(34)27(35)15-25(28)33(40)44/h2-10,13-16,18-19,29,31,41H,11-12,17,36H2,1H3,(H,37,42)(H,39,43)/f/h37,39H
InChI_3D	1S/C33H31BrClN5O4/c1-19(41)31(36)32(43)39-29(24-8-4-7-22(14-24)23-10-9-20-5-2-3-6-21(20)13-23)17-37-30(42)11-12-40-18-38-28-16-26(34)27(35)15-25(28)33(40)44/h2-10,13-16,18-19,29,31,41H,11-12,17,36H2,1H3,(H,37,42)(H,39,43)/t19-,29-,31+/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,5,7,9,6,8,28,29,10,11,12,13,30,23,33,14,15,17,16,19,18,22,21,20,31,25,32,26,24,44,43,36,37,34,38,35,42,40,41,39/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;;;;d4s6;d5s10s14;s8d10;s7d11s16;d12;d9s11;d13s18;s12;s13d21;;s18;;;;s25;s28;;s19s30;s26;s27s32;s20d23;s23s24s29;s32;s25s30;s26s31;d24;d25;d26;s33;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;s36;s37;s38;s42;/rC:15.5644,1.2648,0;15.0601,2.1349,0;9.5512,1.2614,0;15.0631,.3989,0;14.0546,2.1391,0;13.5617,-.4725,0;10.5512,1.2584,0;12.5569,-.4757,0;9.0486,.3909,0;12.5555,1.269,0;10.551,-.4767,0;.8679,-.4977,0;.8679,1.5135,0;14.0614,.3938,0;13.5583,1.2645,0;12.0537,.3951,0;11.0537,.3937,0;1.7371,0,0;9.5459,-.4826,0;1.7358,1.0056,0;;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;6.0728,-1.4979,0;8.6707,-3.7301,0;7.1705,-6.3281,0;5.2068,-.9978,0;4.3408,-.4978,0;7.8048,-1.498,0;8.6708,-1.9981,0;8.1706,-4.5961,0;7.6706,-5.4621,0;2.6012,1.5123,0;3.4748,.0023,0;9.0366,-5.0962,0;6.9388,-.998,0;8.1707,-2.8641,0;2.6037,-1.4989,0;6.0727,-2.4979,0;9.6707,-3.7302,0;6.8046,-4.962,0;-.8653,-.5013,0;-.8675,1.5031,0;16.0644,1.2649,0;15.3106,2.5676,0;9.3019,1.6948,0;15.3139,-.0336,0;13.8038,2.5717,0;13.8125,-.905,0;10.8013,1.6914,0;12.3076,-.9091,0;8.5486,.3924,0;12.3059,1.7023,0;10.8023,-.909,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;7.6035,-6.5781,0;6.7375,-6.0781,0;6.9205,-6.7611,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;7.5548,-1.931,0;8.0548,-1.065,0;9.1038,-2.2481,0;7.7376,-4.3461,0;8.1035,-5.7121,0;9.4696,-4.8462,0;9.0366,-5.5962,0;6.9389,-.498,0;7.6707,-2.864,0;6.3715,-5.212,0;
Duplicates	CHEMBL5186411_p0;CHEMBL5196812_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186411_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186411_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186411_p0.sdf