CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI894 (216)

Formula C₁₀H₄Br₃ClN₂O

MW 443.32

InChIKey OTPRLPCKQDZVGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 4.5125

PSA 34.89

MR 76.5075

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.00033

PM7_Total_Energy_ev -2882.6818

PM7_Electronic_Energy_ev -16806.52457

PM7_Dipole_Debye 3.38055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -1.559

PM7_COSMO_Area_square_ang 280.9

PM7_COSMO_Volue_cubic_ang 316.34

PM7_Electron_Affinity_ev 1.559

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.8727856654653907

OPENEYE_Name (4-chlorophenyl)-(2,4,5-tribromoimidazol-1-yl)methanone

SMILES c1cc(ccc1C(=O)n2c(c(nc2Br)Br)Br)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)n1c(Br)nc(c1Br)Br

InChI 1/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H

InChI_3D 1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,15,16,17,14,11,12,13/E:(1,2)(3,4)/rA:21nCCCCCCCCCCNNOClBrBrBrHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5;s7d9;s8s9s10;d10;s6;s7;s8;s9;s1;s2;s3;s4;/rC:2.0089,4.4199,0;2.8787,2.9187,0;2.8787,4.9239,0;3.7485,3.4226,0;2.0134,3.4199,0;3.7529,4.4278,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.3676,3.0413,0;4.6182,4.9291,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.5752,4.6686,0;2.8788,2.4187,0;2.8765,5.4239,0;4.1812,3.172,0;

Duplicates ChEBI894

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI894.sdf

Formula	C₁₀H₄Br₃ClN₂O
MW	443.32
InChIKey	OTPRLPCKQDZVGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	4.5125
PSA	34.89
MR	76.5075
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.00033
PM7_Total_Energy_ev	-2882.6818
PM7_Electronic_Energy_ev	-16806.52457
PM7_Dipole_Debye	3.38055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-1.559
PM7_COSMO_Area_square_ang	280.9
PM7_COSMO_Volue_cubic_ang	316.34
PM7_Electron_Affinity_ev	1.559
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.8727856654653907
OPENEYE_Name	(4-chlorophenyl)-(2,4,5-tribromoimidazol-1-yl)methanone
SMILES	c1cc(ccc1C(=O)n2c(c(nc2Br)Br)Br)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)n1c(Br)nc(c1Br)Br
InChI	1/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H
InChI_3D	1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,15,16,17,14,11,12,13/E:(1,2)(3,4)/rA:21nCCCCCCCCCCNNOClBrBrBrHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5;s7d9;s8s9s10;d10;s6;s7;s8;s9;s1;s2;s3;s4;/rC:2.0089,4.4199,0;2.8787,2.9187,0;2.8787,4.9239,0;3.7485,3.4226,0;2.0134,3.4199,0;3.7529,4.4278,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.3676,3.0413,0;4.6182,4.9291,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.5752,4.6686,0;2.8788,2.4187,0;2.8765,5.4239,0;4.1812,3.172,0;
Duplicates	ChEBI894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI894.sdf