CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07327 (6748)

Formula C₁₇H₁₆Br₂N₂O₂

MW 440.13

InChIKey FELUFXCUIYHAPB-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.1344

PSA 72.19

MR 98.5096

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.6462

PM7_Total_Energy_ev -3711.8186

PM7_Electronic_Energy_ev -28280.99987

PM7_Dipole_Debye 4.51017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 344.53

PM7_COSMO_Volue_cubic_ang 408.93

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 2.849867242309768

OPENEYE_Name (2~{S})-2-(2-acetyl-5-methyl-anilino)-2-(2,6-dibromophenyl)acetamide

SMILES c1cc(c(c(c1)Br)C(C(=O)N)Nc2cc(ccc2C(=O)C)C)Br

Canonical_SMILES Cc1ccc(c(c1)N[C@@H](c1c(Br)cccc1Br)C(=O)N)C(=O)C

InChI 1/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/f/h20H2

InChI_3D 1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

AuxInfo 1/1/N:15,16,1,4,5,3,2,6,8,13,7,11,12,10,9,17,14,22,23,18,19,20,21/E:(4,5)(12,13)(18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNOOBrBrHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3d6;;s6d7;s4d9;d5s9;s7;;s8;s13;s9s14;s14;s10s17;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;/rC:-.8675,.4975,0;2.778,6.4976,0;3.778,6.4918,0;;-.8675,1.5027,0;3.7728,4.7566,0;2.2728,5.6286,0;4.278,5.6257,0;.8675,1.5027,0;2.7676,4.7537,0;.8675,.4975,0;0,2.0104,0;1.2728,5.6345,0;3.2531,2.8707,0;5.2779,5.6242,0;.7779,6.5034,0;2.3856,2.3732,0;4.1177,2.3681,0;1.8882,3.2407,0;.7677,4.7714,0;3.2561,3.8707,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;2.5299,6.9317,0;4.0293,6.924,0;0,-.5,0;-1.3012,1.7514,0;4.0228,4.3236,0;5.2787,6.1242,0;5.2772,5.1242,0;5.7779,5.6234,0;.3435,6.256,0;1.2124,6.7509,0;.5305,6.9379,0;2.6343,1.9395,0;4.5514,2.6168,0;4.1162,1.8681,0;1.3882,3.2422,0;

Duplicates DB07327

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07327.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07327.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07327.sdf

Formula	C₁₇H₁₆Br₂N₂O₂
MW	440.13
InChIKey	FELUFXCUIYHAPB-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.1344
PSA	72.19
MR	98.5096
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.6462
PM7_Total_Energy_ev	-3711.8186
PM7_Electronic_Energy_ev	-28280.99987
PM7_Dipole_Debye	4.51017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	344.53
PM7_COSMO_Volue_cubic_ang	408.93
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	2.849867242309768
OPENEYE_Name	(2~{S})-2-(2-acetyl-5-methyl-anilino)-2-(2,6-dibromophenyl)acetamide
SMILES	c1cc(c(c(c1)Br)C(C(=O)N)Nc2cc(ccc2C(=O)C)C)Br
Canonical_SMILES	Cc1ccc(c(c1)N[C@@H](c1c(Br)cccc1Br)C(=O)N)C(=O)C
InChI	1/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/f/h20H2
InChI_3D	1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
AuxInfo	1/1/N:15,16,1,4,5,3,2,6,8,13,7,11,12,10,9,17,14,22,23,18,19,20,21/E:(4,5)(12,13)(18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNOOBrBrHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3d6;;s6d7;s4d9;d5s9;s7;;s8;s13;s9s14;s14;s10s17;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;/rC:-.8675,.4975,0;2.778,6.4976,0;3.778,6.4918,0;;-.8675,1.5027,0;3.7728,4.7566,0;2.2728,5.6286,0;4.278,5.6257,0;.8675,1.5027,0;2.7676,4.7537,0;.8675,.4975,0;0,2.0104,0;1.2728,5.6345,0;3.2531,2.8707,0;5.2779,5.6242,0;.7779,6.5034,0;2.3856,2.3732,0;4.1177,2.3681,0;1.8882,3.2407,0;.7677,4.7714,0;3.2561,3.8707,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;2.5299,6.9317,0;4.0293,6.924,0;0,-.5,0;-1.3012,1.7514,0;4.0228,4.3236,0;5.2787,6.1242,0;5.2772,5.1242,0;5.7779,5.6234,0;.3435,6.256,0;1.2124,6.7509,0;.5305,6.9379,0;2.6343,1.9395,0;4.5514,2.6168,0;4.1162,1.8681,0;1.3882,3.2422,0;
Duplicates	DB07327
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07327.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07327.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07327.sdf