CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106434_s0_p0_t0 (6783)

Formula C₁₅H₁₃Br₂N₃O

MW 411.1

InChIKey WQVGNXMWUGIGDW-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.8603

PSA 64.98

MR 92.2216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.79709

PM7_Total_Energy_ev -3315.91363

PM7_Electronic_Energy_ev -22442.42762

PM7_Dipole_Debye 6.91245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 336.18

PM7_COSMO_Volue_cubic_ang 367.27

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.9978097867001257

OPENEYE_Name ~{N}-[~{N}-(2,5-dibromophenyl)carbamimidoyl]-4-methyl-benzamide

SMILES c1cc(ccc1C(=O)NC(=N)Nc2cc(ccc2Br)Br)C

Canonical_SMILES N=C(Nc1cc(Br)ccc1Br)NC(=O)c1ccc(cc1)C

InChI 1/C15H13Br2N3O/c1-9-2-4-10(5-3-9)14(21)20-15(18)19-13-8-11(16)6-7-12(13)17/h2-8H,1H3,(H3,18,19,20,21)/f/h18-20H

InChI_3D 1S/C15H13Br2N3O/c1-9-2-4-10(5-3-9)14(21)20-15(18)19-13-8-11(16)6-7-12(13)17/h2-8H,1H3,(H3,18,19,20,21)

AuxInfo 1/1/N:15,3,4,1,2,5,6,7,9,8,11,12,10,13,14,20,21,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;s8;;s9;w14;s10s14;s13s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7231,-6.0051,0;2.5951,-5.5051,0;.86,-4.5,0;;0,2.0104,0;1.7321,-4,0;.86,-5.5001,0;2.604,-4.5,0;0,-1,0;.866,-2.5,0;0,3.0104,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;-.866,-1.5,0;-.0075,-5.9975,0;3.4715,-4.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7209,-6.5051,0;3.0266,-5.7577,0;.4274,-4.2494,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.433,-2.75,0;2.1651,-2.75,0;1.299,-1.25,0;

Duplicates CHEMBL106434_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t0.sdf

Formula	C₁₅H₁₃Br₂N₃O
MW	411.1
InChIKey	WQVGNXMWUGIGDW-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.8603
PSA	64.98
MR	92.2216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.79709
PM7_Total_Energy_ev	-3315.91363
PM7_Electronic_Energy_ev	-22442.42762
PM7_Dipole_Debye	6.91245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	336.18
PM7_COSMO_Volue_cubic_ang	367.27
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.9978097867001257
OPENEYE_Name	~{N}-[~{N}-(2,5-dibromophenyl)carbamimidoyl]-4-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(=N)Nc2cc(ccc2Br)Br)C
Canonical_SMILES	N=C(Nc1cc(Br)ccc1Br)NC(=O)c1ccc(cc1)C
InChI	1/C15H13Br2N3O/c1-9-2-4-10(5-3-9)14(21)20-15(18)19-13-8-11(16)6-7-12(13)17/h2-8H,1H3,(H3,18,19,20,21)/f/h18-20H
InChI_3D	1S/C15H13Br2N3O/c1-9-2-4-10(5-3-9)14(21)20-15(18)19-13-8-11(16)6-7-12(13)17/h2-8H,1H3,(H3,18,19,20,21)
AuxInfo	1/1/N:15,3,4,1,2,5,6,7,9,8,11,12,10,13,14,20,21,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;s8;;s9;w14;s10s14;s13s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7231,-6.0051,0;2.5951,-5.5051,0;.86,-4.5,0;;0,2.0104,0;1.7321,-4,0;.86,-5.5001,0;2.604,-4.5,0;0,-1,0;.866,-2.5,0;0,3.0104,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;-.866,-1.5,0;-.0075,-5.9975,0;3.4715,-4.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7209,-6.5051,0;3.0266,-5.7577,0;.4274,-4.2494,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.433,-2.75,0;2.1651,-2.75,0;1.299,-1.25,0;
Duplicates	CHEMBL106434_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t0.sdf