CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08505 (8112)

Formula C₁₈H₂₅BrN₂O₅

MW 429.31

InChIKey UPYGSQPRAHMDPD-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.2772

PSA 104.73

MR 100.003

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.18632

PM7_Total_Energy_ev -4619.61591

PM7_Electronic_Energy_ev -36419.00197

PM7_Dipole_Debye 6.71441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 388.17

PM7_COSMO_Volue_cubic_ang 480.78

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.605733654375344

OPENEYE_Name methyl (2~{S})-3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]propanoate

SMILES c1cc(ccc1CC(C(=O)OC)NC(=O)CCCCCCC(=O)NO)Br

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO

InChI 1/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1

AuxInfo 1/1/N:10,16,17,14,15,12,13,1,2,3,4,11,5,6,18,7,8,9,26,19,20,21,22,23,24,25/E:(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s8;s12;s13;s14;s15s16;s9s11;s7s18;s8;d7;d8;d9;s20;s9s10;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-10.5,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;.866,-4.5,0;.866,-9.5,0;.866,-5.5,0;.866,-8.5,0;.866,-6.5,0;.866,-7.5,0;0,-2,0;0,-3,0;1.7321,-11,0;1.7321,-3,0;0,-11,0;-1.5,-1.134,0;1.7321,-12,0;-1.5,-2.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;1.366,-4.5,0;.366,-4.5,0;.366,-9.5,0;1.366,-9.5,0;1.366,-5.5,0;.366,-5.5,0;.366,-8.5,0;1.366,-8.5,0;1.366,-6.5,0;.366,-6.5,0;.366,-7.5,0;1.366,-7.5,0;.5,-2,0;-.433,-3.25,0;2.1651,-10.75,0;2.1651,-12.25,0;

Duplicates DB08505

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08505.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08505.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08505.sdf

Formula	C₁₈H₂₅BrN₂O₅
MW	429.31
InChIKey	UPYGSQPRAHMDPD-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.2772
PSA	104.73
MR	100.003
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.18632
PM7_Total_Energy_ev	-4619.61591
PM7_Electronic_Energy_ev	-36419.00197
PM7_Dipole_Debye	6.71441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	388.17
PM7_COSMO_Volue_cubic_ang	480.78
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.605733654375344
OPENEYE_Name	methyl (2~{S})-3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OC)NC(=O)CCCCCCC(=O)NO)Br
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO
InChI	1/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
AuxInfo	1/1/N:10,16,17,14,15,12,13,1,2,3,4,11,5,6,18,7,8,9,26,19,20,21,22,23,24,25/E:(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s8;s12;s13;s14;s15s16;s9s11;s7s18;s8;d7;d8;d9;s20;s9s10;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-10.5,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;.866,-4.5,0;.866,-9.5,0;.866,-5.5,0;.866,-8.5,0;.866,-6.5,0;.866,-7.5,0;0,-2,0;0,-3,0;1.7321,-11,0;1.7321,-3,0;0,-11,0;-1.5,-1.134,0;1.7321,-12,0;-1.5,-2.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;1.366,-4.5,0;.366,-4.5,0;.366,-9.5,0;1.366,-9.5,0;1.366,-5.5,0;.366,-5.5,0;.366,-8.5,0;1.366,-8.5,0;1.366,-6.5,0;.366,-6.5,0;.366,-7.5,0;1.366,-7.5,0;.5,-2,0;-.433,-3.25,0;2.1651,-10.75,0;2.1651,-12.25,0;
Duplicates	DB08505
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08505.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08505.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08505.sdf