CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193596 (2536104)

Formula C₁₉H₂₇BrN₄O₅

MW 471.35

InChIKey OAZDFUQGUJOVLR-ADQRUKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.9397

PSA 130.83

MR 110.443

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.20338

PM7_Total_Energy_ev -5142.73396

PM7_Electronic_Energy_ev -43566.14996

PM7_Dipole_Debye 6.9711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 436.63

PM7_COSMO_Volue_cubic_ang 520.48

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 9.137

PM7_Global_Hardness_ev 4.5685

PM7_Global_Softness_ev 0.2188902265513845

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.142125

PM7_Electrophilicity_ev 2.723556117981832

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(3-amino-3-oxo-propyl)-(2-bromoacetyl)amino]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NN(C(=O)CBr)CCC(=O)N)CC(C)C

Canonical_SMILES BrCC(=O)N(NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CCC(=O)N

InChI 1/C19H27BrN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/f/h22-23H,21H2

InChI_3D 1S/C19H27BrN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,4,5,14,17,16,15,13,19,6,18,7,8,9,10,29,20,22,21,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s8;;s14;s9s16;s11s12s16;s7;s9;s10s18;s8s17s21;d7;d8;d9;d10;s10s13;s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3301,9.5104,0;5.1962,6.0104,0;2.5981,6.5104,0;.866,4.5104,0;-.134,7.2425,0;.232,8.6085,0;0,3.0104,0;4.3301,8.5104,0;6.0622,6.5104,0;1.232,6.8764,0;4.3301,7.5104,0;1.732,6.0104,0;.732,7.7425,0;5.1962,10.0104,0;3.4641,6.0104,0;.866,5.5104,0;4.3301,6.5104,0;3.4641,10.0104,0;5.1962,5.0104,0;2.5981,7.5104,0;1.7321,4.0104,0;0,4.0104,0;6.9282,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;-.201,8.3585,0;.6651,8.8585,0;-.018,9.0415,0;.5,3.0104,0;-.5,3.0104,0;3.8301,8.5104,0;4.8301,8.5104,0;5.8122,6.9434,0;6.3122,6.0774,0;.799,6.6264,0;1.6651,7.1264,0;3.8301,7.5104,0;4.8301,7.5104,0;1.982,5.5774,0;1.1651,7.9925,0;5.6292,9.7604,0;5.1962,10.5104,0;3.4641,5.5104,0;.433,5.7604,0;

Duplicates CHEMBL5193596

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193596.sdf

Formula	C₁₉H₂₇BrN₄O₅
MW	471.35
InChIKey	OAZDFUQGUJOVLR-ADQRUKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.9397
PSA	130.83
MR	110.443
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.20338
PM7_Total_Energy_ev	-5142.73396
PM7_Electronic_Energy_ev	-43566.14996
PM7_Dipole_Debye	6.9711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	436.63
PM7_COSMO_Volue_cubic_ang	520.48
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	9.137
PM7_Global_Hardness_ev	4.5685
PM7_Global_Softness_ev	0.2188902265513845
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.142125
PM7_Electrophilicity_ev	2.723556117981832
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(3-amino-3-oxo-propyl)-(2-bromoacetyl)amino]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NN(C(=O)CBr)CCC(=O)N)CC(C)C
Canonical_SMILES	BrCC(=O)N(NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CCC(=O)N
InChI	1/C19H27BrN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/f/h22-23H,21H2
InChI_3D	1S/C19H27BrN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,4,5,14,17,16,15,13,19,6,18,7,8,9,10,29,20,22,21,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s8;;s14;s9s16;s11s12s16;s7;s9;s10s18;s8s17s21;d7;d8;d9;d10;s10s13;s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3301,9.5104,0;5.1962,6.0104,0;2.5981,6.5104,0;.866,4.5104,0;-.134,7.2425,0;.232,8.6085,0;0,3.0104,0;4.3301,8.5104,0;6.0622,6.5104,0;1.232,6.8764,0;4.3301,7.5104,0;1.732,6.0104,0;.732,7.7425,0;5.1962,10.0104,0;3.4641,6.0104,0;.866,5.5104,0;4.3301,6.5104,0;3.4641,10.0104,0;5.1962,5.0104,0;2.5981,7.5104,0;1.7321,4.0104,0;0,4.0104,0;6.9282,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;-.201,8.3585,0;.6651,8.8585,0;-.018,9.0415,0;.5,3.0104,0;-.5,3.0104,0;3.8301,8.5104,0;4.8301,8.5104,0;5.8122,6.9434,0;6.3122,6.0774,0;.799,6.6264,0;1.6651,7.1264,0;3.8301,7.5104,0;4.8301,7.5104,0;1.982,5.5774,0;1.1651,7.9925,0;5.6292,9.7604,0;5.1962,10.5104,0;3.4641,5.5104,0;.433,5.7604,0;
Duplicates	CHEMBL5193596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193596.sdf