CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07955 (7466)

Formula C₁₁H₁₂BrNO₃

MW 286.12

InChIKey SMKXVWWBCFWRMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.1431

PSA 69.39

MR 64.7759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.2619

PM7_Total_Energy_ev -2807.51605

PM7_Electronic_Energy_ev -16299.06509

PM7_Dipole_Debye 4.82458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 268.44

PM7_COSMO_Volue_cubic_ang 282.95

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 2.6804050882463386

OPENEYE_Name 2-bromoethyl 2-(4-amino-2-formyl-phenyl)acetate

SMILES c1cc(cc(c1CC(=O)OCCBr)C=O)N

Canonical_SMILES BrCCOC(=O)Cc1ccc(cc1C=O)N

InChI 1/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2

InChI_3D 1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2

AuxInfo 1/0/N:1,2,11,10,3,9,7,5,4,6,8,16,12,13,14,15/rA:28nCCCCCCCCCCCNOOOBrHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5s8;;s10;s6;d7;d8;s8s10;s11;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-2,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;0,3.0104,0;1.7313,-1.0038,0;-.866,-2.5,0;.866,-2.5,0;.866,-5.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB07955

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07955.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07955.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07955.sdf

Formula	C₁₁H₁₂BrNO₃
MW	286.12
InChIKey	SMKXVWWBCFWRMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.1431
PSA	69.39
MR	64.7759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.2619
PM7_Total_Energy_ev	-2807.51605
PM7_Electronic_Energy_ev	-16299.06509
PM7_Dipole_Debye	4.82458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	268.44
PM7_COSMO_Volue_cubic_ang	282.95
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	2.6804050882463386
OPENEYE_Name	2-bromoethyl 2-(4-amino-2-formyl-phenyl)acetate
SMILES	c1cc(cc(c1CC(=O)OCCBr)C=O)N
Canonical_SMILES	BrCCOC(=O)Cc1ccc(cc1C=O)N
InChI	1/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
InChI_3D	1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
AuxInfo	1/0/N:1,2,11,10,3,9,7,5,4,6,8,16,12,13,14,15/rA:28nCCCCCCCCCCCNOOOBrHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5s8;;s10;s6;d7;d8;s8s10;s11;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-2,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;0,3.0104,0;1.7313,-1.0038,0;-.866,-2.5,0;.866,-2.5,0;.866,-5.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB07955
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07955.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07955.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07955.sdf