CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04215 (4524)

Formula C₁₆H₁₄BrN₃O

MW 344.21

InChIKey BVTBOJXEAPSOEB-KUEAQRNDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.9097

PSA 88.06

MR 90.6505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.71098

PM7_Total_Energy_ev -3228.47523

PM7_Electronic_Energy_ev -22131.48004

PM7_Dipole_Debye 28.74205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.588

PM7_LUMO_Energy_ev -2.016

PM7_COSMO_Area_square_ang 318.93

PM7_COSMO_Volue_cubic_ang 344.6

PM7_Electron_Affinity_ev 2.016

PM7_Ionization_Energy_ev 6.588

PM7_Energy_Gap_ev 4.572

PM7_Global_Hardness_ev 2.286

PM7_Global_Softness_ev 0.4374453193350831

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -0.5715

PM7_Electrophilicity_ev 4.047944881889764

OPENEYE_Name 2-[5-[amino(azaniumylidene)methyl]-1~{H}-indol-2-yl]-6-bromo-4-methyl-phenolate

SMILES c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)C

Canonical_SMILES Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=[NH2])N)O

InChI 1/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)/f/h21h,18-19H2

InChI_3D 1S/C16H15BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,18-19H2,1H3

AuxInfo 1/1/N:16,1,2,5,6,3,4,10,9,7,8,13,11,14,12,15,21,18,19,17,20/E:(18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNN+O-BrHHHHHHHHHHHHHH/rB:d1;;;;;s3s4;d5;s1d3;s5d6;s2d7;s8;s6d12;d4s8;s9;s10;s11s14;s15;d15;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s18;s18;s19;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;4.7871,-.3629,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;;5.7871,-.3672,0;1.736,1.0058,0;4.7896,1.3722,0;5.7947,1.3767,0;3.2858,.5023,0;-.8653,-.5013,0;6.2847,-1.2347,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2883,2.2374,0;6.296,2.242,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;4.5365,-.7956,0;6.791,.5004,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;

Duplicates DB04215

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04215.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04215.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04215.sdf

Formula	C₁₆H₁₄BrN₃O
MW	344.21
InChIKey	BVTBOJXEAPSOEB-KUEAQRNDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.9097
PSA	88.06
MR	90.6505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.71098
PM7_Total_Energy_ev	-3228.47523
PM7_Electronic_Energy_ev	-22131.48004
PM7_Dipole_Debye	28.74205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.588
PM7_LUMO_Energy_ev	-2.016
PM7_COSMO_Area_square_ang	318.93
PM7_COSMO_Volue_cubic_ang	344.6
PM7_Electron_Affinity_ev	2.016
PM7_Ionization_Energy_ev	6.588
PM7_Energy_Gap_ev	4.572
PM7_Global_Hardness_ev	2.286
PM7_Global_Softness_ev	0.4374453193350831
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-0.5715
PM7_Electrophilicity_ev	4.047944881889764
OPENEYE_Name	2-[5-[amino(azaniumylidene)methyl]-1~{H}-indol-2-yl]-6-bromo-4-methyl-phenolate
SMILES	c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)C
Canonical_SMILES	Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=[NH2])N)O
InChI	1/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)/f/h21h,18-19H2
InChI_3D	1S/C16H15BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,18-19H2,1H3
AuxInfo	1/1/N:16,1,2,5,6,3,4,10,9,7,8,13,11,14,12,15,21,18,19,17,20/E:(18,19)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNN+O-BrHHHHHHHHHHHHHH/rB:d1;;;;;s3s4;d5;s1d3;s5d6;s2d7;s8;s6d12;d4s8;s9;s10;s11s14;s15;d15;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s18;s18;s19;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;4.7871,-.3629,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;;5.7871,-.3672,0;1.736,1.0058,0;4.7896,1.3722,0;5.7947,1.3767,0;3.2858,.5023,0;-.8653,-.5013,0;6.2847,-1.2347,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2883,2.2374,0;6.296,2.242,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;4.5365,-.7956,0;6.791,.5004,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;
Duplicates	DB04215
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04215.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04215.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04215.sdf