CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02784 (3051)

Formula C₁₈H₂₃BrN₄O₇

MW 487.31

InChIKey IYAWTDCWUJJPHZ-ZGLYNYRHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.43

logP -0.0076

PSA 173.93

MR 108.792

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.1849

PM7_Total_Energy_ev -5557.47165

PM7_Electronic_Energy_ev -47591.45958

PM7_Dipole_Debye 3.89084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 382.63

PM7_COSMO_Volue_cubic_ang 510.96

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -5.3585

PM7_Electronigativity_ev 5.3585

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 3.4375101460553097

OPENEYE_Name 2-[4-[2-[[(2~{S})-2-[3-[(2-bromoacetyl)amino]propanoylamino]-3-hydroxy-propanoyl]amino]ethyl]anilino]-2-oxo-acetic acid

SMILES c1cc(ccc1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O

Canonical_SMILES BrCC(=O)NCCC(=O)N[C@H](C(=O)NCCc1ccc(cc1)NC(=O)C(=O)O)CO

InChI 1/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/f/h20-23,29H

InChI_3D 1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,15,16,14,17,5,6,18,9,10,11,7,8,30,20,21,19,22,29,25,26,27,23,24,28/E:(1,2)(3,4)(29,30)/F:1,2,3,4,12,13,15,16,14,17,5,6,18,9,10,11,7,8,30,20,21,19,22,29,25,26,27,23,28,24/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;s5;s9;s10;s12;s13;;s11s17;s6s7;s10s16;s11s15;s9s18;d7;d8;d9;d10;d11;s8;s17;s14;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;2.366,-5.366,0;5.866,-6.2321,0;.866,-3.5,0;0,-1,0;3.366,-5.366,0;6.866,-6.2321,0;0,-2,0;4.366,-5.366,0;.866,-5.5,0;.866,-4.5,0;0,3.0104,0;5.366,-5.366,0;0,-3,0;1.866,-4.5,0;-1.7321,3.0104,0;0,5.0104,0;1.866,-6.2321,0;5.366,-7.0981,0;1.7321,-3,0;-1.7321,5.0104,0;.866,-6.5,0;7.866,-6.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;3.366,-5.866,0;3.366,-4.866,0;6.866,-5.7321,0;6.866,-6.7321,0;.5,-2,0;-.5,-2,0;4.366,-5.866,0;4.366,-4.866,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;.433,3.2604,0;5.616,-4.933,0;-.433,-3.25,0;2.116,-4.067,0;-1.7321,5.5104,0;.433,-6.75,0;

Duplicates DB02784

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02784.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02784.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02784.sdf

Formula	C₁₈H₂₃BrN₄O₇
MW	487.31
InChIKey	IYAWTDCWUJJPHZ-ZGLYNYRHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.43
logP	-0.0076
PSA	173.93
MR	108.792
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.1849
PM7_Total_Energy_ev	-5557.47165
PM7_Electronic_Energy_ev	-47591.45958
PM7_Dipole_Debye	3.89084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	382.63
PM7_COSMO_Volue_cubic_ang	510.96
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-5.3585
PM7_Electronigativity_ev	5.3585
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	3.4375101460553097
OPENEYE_Name	2-[4-[2-[[(2~{S})-2-[3-[(2-bromoacetyl)amino]propanoylamino]-3-hydroxy-propanoyl]amino]ethyl]anilino]-2-oxo-acetic acid
SMILES	c1cc(ccc1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O
Canonical_SMILES	BrCC(=O)NCCC(=O)N[C@H](C(=O)NCCc1ccc(cc1)NC(=O)C(=O)O)CO
InChI	1/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/f/h20-23,29H
InChI_3D	1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,15,16,14,17,5,6,18,9,10,11,7,8,30,20,21,19,22,29,25,26,27,23,24,28/E:(1,2)(3,4)(29,30)/F:1,2,3,4,12,13,15,16,14,17,5,6,18,9,10,11,7,8,30,20,21,19,22,29,25,26,27,23,28,24/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;s5;s9;s10;s12;s13;;s11s17;s6s7;s10s16;s11s15;s9s18;d7;d8;d9;d10;d11;s8;s17;s14;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;2.366,-5.366,0;5.866,-6.2321,0;.866,-3.5,0;0,-1,0;3.366,-5.366,0;6.866,-6.2321,0;0,-2,0;4.366,-5.366,0;.866,-5.5,0;.866,-4.5,0;0,3.0104,0;5.366,-5.366,0;0,-3,0;1.866,-4.5,0;-1.7321,3.0104,0;0,5.0104,0;1.866,-6.2321,0;5.366,-7.0981,0;1.7321,-3,0;-1.7321,5.0104,0;.866,-6.5,0;7.866,-6.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;3.366,-5.866,0;3.366,-4.866,0;6.866,-5.7321,0;6.866,-6.7321,0;.5,-2,0;-.5,-2,0;4.366,-5.866,0;4.366,-4.866,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;.433,3.2604,0;5.616,-4.933,0;-.433,-3.25,0;2.116,-4.067,0;-1.7321,5.5104,0;.433,-6.75,0;
Duplicates	DB02784
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02784.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02784.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02784.sdf