CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106434_s0_p0_t1 (6784)

Formula C₁₅H₁₄Br₂N₃O

MW 412.1

InChIKey WQVGNXMWUGIGDW-PVDZGUKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.2016

PSA 78.97

MR 92.2043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.3946

PM7_Total_Energy_ev -3323.57081

PM7_Electronic_Energy_ev -22832.97757

PM7_Dipole_Debye 9.72033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.299

PM7_LUMO_Energy_ev -4.769

PM7_COSMO_Area_square_ang 338.34

PM7_COSMO_Volue_cubic_ang 370.39

PM7_Electron_Affinity_ev 4.769

PM7_Ionization_Energy_ev 12.299

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -8.534

PM7_Electronigativity_ev 8.534

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 9.671866666666666

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(2,5-dibromophenyl)ammonium

SMILES c1cc(ccc1C(=O)NC(=[NH+]c2cc(ccc2Br)Br)N)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/c1cc(Br)ccc1Br)/N

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)/p+1/fC15H14Br2N3O/h19-20H,18H2/q+1

InChI_3D 1S/C15H14Br2N3O/c1-9-2-4-10(5-3-9)14(21)20-15(18)19-13-8-11(16)6-7-12(13)17/h2-8,19H,18H2,1H3,(H,20,21)/b19-15+

AuxInfo 1/1/N:15,3,4,1,2,5,6,7,9,8,11,12,10,13,14,20,21,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;s8;;s9;s14;s13s14;s10w14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9796,-1.1147,0;4.9826,-2.1199,0;3.2446,-1.1198,0;;0,2.0104,0;3.2476,-2.125,0;4.1107,-.6197,0;4.1166,-2.6301,0;0,-1,0;.866,-2.5,0;0,3.0104,0;0,-3,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;4.1077,.3802,0;4.1195,-3.6301,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4115,-.8628,0;5.4171,-2.3673,0;2.8112,-.8705,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.433,-2.75,0;0,-3.5,0;1.299,-1.25,0;1.7321,-3.5,0;

Duplicates CHEMBL106434_s0_p0_t1;CHEMBL106434_s0_p7_t0;CHEMBL106434_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t1.sdf

Formula	C₁₅H₁₄Br₂N₃O
MW	412.1
InChIKey	WQVGNXMWUGIGDW-PVDZGUKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.2016
PSA	78.97
MR	92.2043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.3946
PM7_Total_Energy_ev	-3323.57081
PM7_Electronic_Energy_ev	-22832.97757
PM7_Dipole_Debye	9.72033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.299
PM7_LUMO_Energy_ev	-4.769
PM7_COSMO_Area_square_ang	338.34
PM7_COSMO_Volue_cubic_ang	370.39
PM7_Electron_Affinity_ev	4.769
PM7_Ionization_Energy_ev	12.299
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-8.534
PM7_Electronigativity_ev	8.534
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	9.671866666666666
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(2,5-dibromophenyl)ammonium
SMILES	c1cc(ccc1C(=O)NC(=[NH+]c2cc(ccc2Br)Br)N)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/c1cc(Br)ccc1Br)/N
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)/p+1/fC15H14Br2N3O/h19-20H,18H2/q+1
InChI_3D	1S/C15H14Br2N3O/c1-9-2-4-10(5-3-9)14(21)20-15(18)19-13-8-11(16)6-7-12(13)17/h2-8,19H,18H2,1H3,(H,20,21)/b19-15+
AuxInfo	1/1/N:15,3,4,1,2,5,6,7,9,8,11,12,10,13,14,20,21,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;s8;;s9;s14;s13s14;s10w14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9796,-1.1147,0;4.9826,-2.1199,0;3.2446,-1.1198,0;;0,2.0104,0;3.2476,-2.125,0;4.1107,-.6197,0;4.1166,-2.6301,0;0,-1,0;.866,-2.5,0;0,3.0104,0;0,-3,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;4.1077,.3802,0;4.1195,-3.6301,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4115,-.8628,0;5.4171,-2.3673,0;2.8112,-.8705,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.433,-2.75,0;0,-3.5,0;1.299,-1.25,0;1.7321,-3.5,0;
Duplicates	CHEMBL106434_s0_p0_t1;CHEMBL106434_s0_p7_t0;CHEMBL106434_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106434_s0_p0_t1.sdf