CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108652 (9274)

Formula C₁₈H₁₃BrN₂O₂

MW 369.22

InChIKey SYFZOPWQKVMOOJ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.4589

PSA 58.2

MR 92.3544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.46336

PM7_Total_Energy_ev -3570.41806

PM7_Electronic_Energy_ev -25219.55603

PM7_Dipole_Debye 1.59498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 332.43

PM7_COSMO_Volue_cubic_ang 372.18

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.2942542417123466

OPENEYE_Name ~{N}'-(2-bromobenzoyl)naphthalene-1-carbohydrazide

SMILES c1ccc2c(c1)cccc2C(=O)NNC(=O)c3ccccc3Br

Canonical_SMILES O=C(c1ccccc1Br)NNC(=O)c1cccc2c1cccc2

InChI 1/C18H13BrN2O2/c19-16-11-4-3-9-15(16)18(23)21-20-17(22)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C18H13BrN2O2/c19-16-11-4-3-9-15(16)18(23)21-20-17(22)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,22)(H,21,23)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,23,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d10s13;d9;d11s15;s14;s15;s17;s18s19;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;/rC:;0,1.0057,0;5.1906,7.0194,0;4.3261,7.5222,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.1932,6.0194,0;3.4735,1.0079,0;3.4555,7.0198,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3226,5.517,0;3.4493,6.0147,0;2.5985,2.5124,0;4.3252,4.517,0;3.4632,3.0147,0;3.4605,4.0147,0;1.7312,3.0101,0;5.1926,4.0193,0;2.5831,5.5149,0;-.4327,-.2506,0;-.4337,1.2544,0;5.6237,7.2693,0;4.327,8.0222,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6265,5.7699,0;3.9064,1.258,0;3.0233,7.2712,0;3.8969,2.7659,0;3.0269,4.2635,0;

Duplicates CHEMBL108652

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108652.sdf

Formula	C₁₈H₁₃BrN₂O₂
MW	369.22
InChIKey	SYFZOPWQKVMOOJ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.4589
PSA	58.2
MR	92.3544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.46336
PM7_Total_Energy_ev	-3570.41806
PM7_Electronic_Energy_ev	-25219.55603
PM7_Dipole_Debye	1.59498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	332.43
PM7_COSMO_Volue_cubic_ang	372.18
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.2942542417123466
OPENEYE_Name	~{N}'-(2-bromobenzoyl)naphthalene-1-carbohydrazide
SMILES	c1ccc2c(c1)cccc2C(=O)NNC(=O)c3ccccc3Br
Canonical_SMILES	O=C(c1ccccc1Br)NNC(=O)c1cccc2c1cccc2
InChI	1/C18H13BrN2O2/c19-16-11-4-3-9-15(16)18(23)21-20-17(22)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C18H13BrN2O2/c19-16-11-4-3-9-15(16)18(23)21-20-17(22)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,22)(H,21,23)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,23,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d10s13;d9;d11s15;s14;s15;s17;s18s19;d17;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;/rC:;0,1.0057,0;5.1906,7.0194,0;4.3261,7.5222,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.1932,6.0194,0;3.4735,1.0079,0;3.4555,7.0198,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3226,5.517,0;3.4493,6.0147,0;2.5985,2.5124,0;4.3252,4.517,0;3.4632,3.0147,0;3.4605,4.0147,0;1.7312,3.0101,0;5.1926,4.0193,0;2.5831,5.5149,0;-.4327,-.2506,0;-.4337,1.2544,0;5.6237,7.2693,0;4.327,8.0222,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6265,5.7699,0;3.9064,1.258,0;3.0233,7.2712,0;3.8969,2.7659,0;3.0269,4.2635,0;
Duplicates	CHEMBL108652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108652.sdf