CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6620 (2950)

Formula C₂₁H₁₈ClNO₃

MW 367.83

InChIKey ZHKWNOGSHWXSDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.7278

PSA 46.61

MR 104.113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.43392

PM7_Total_Energy_ev -4160.33271

PM7_Electronic_Energy_ev -30486.78736

PM7_Dipole_Debye 3.80866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 378.77

PM7_COSMO_Volue_cubic_ang 417.17

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.4716031889290013

OPENEYE_Name 2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

SMILES c1cc(ccc1COc2ccc(cc2)N3C(=O)C4=C(C3=O)CCCC4)Cl

Canonical_SMILES O=C1C2=C(C(=O)N1c1ccc(cc1)OCc1ccc(cc1)Cl)CCCC2

InChI 1/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2

InChI_3D 1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2

AuxInfo 1/0/N:19,20,17,18,1,2,7,8,3,4,5,6,21,9,12,10,11,13,14,15,16,26,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(24,25)/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;d13;s13;s14;s13;s14;s17;s18s19;s9;s10s15s16;d15;d16;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:7.7935,2.0933,0;9.2961,1.2259,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;8.2961,2.9639,0;9.7987,2.0965,0;8.2961,1.2287,0;4.2858,-.5035,0;6.2962,-.5034,0;9.3012,2.9699,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;7.7961,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2962,-.5034,0;9.8011,3.8359,0;7.2935,2.0926,0;9.5455,.7925,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;8.0448,3.3961,0;10.2987,2.095,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;8.2292,.1127,0;7.3631,.6127,0;

Duplicates ChEBI6620

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6620.sdf

Formula	C₂₁H₁₈ClNO₃
MW	367.83
InChIKey	ZHKWNOGSHWXSDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.7278
PSA	46.61
MR	104.113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.43392
PM7_Total_Energy_ev	-4160.33271
PM7_Electronic_Energy_ev	-30486.78736
PM7_Dipole_Debye	3.80866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	378.77
PM7_COSMO_Volue_cubic_ang	417.17
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.4716031889290013
OPENEYE_Name	2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILES	c1cc(ccc1COc2ccc(cc2)N3C(=O)C4=C(C3=O)CCCC4)Cl
Canonical_SMILES	O=C1C2=C(C(=O)N1c1ccc(cc1)OCc1ccc(cc1)Cl)CCCC2
InChI	1/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2
InChI_3D	1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2
AuxInfo	1/0/N:19,20,17,18,1,2,7,8,3,4,5,6,21,9,12,10,11,13,14,15,16,26,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(24,25)/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;d13;s13;s14;s13;s14;s17;s18s19;s9;s10s15s16;d15;d16;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:7.7935,2.0933,0;9.2961,1.2259,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;8.2961,2.9639,0;9.7987,2.0965,0;8.2961,1.2287,0;4.2858,-.5035,0;6.2962,-.5034,0;9.3012,2.9699,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;7.7961,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2962,-.5034,0;9.8011,3.8359,0;7.2935,2.0926,0;9.5455,.7925,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;8.0448,3.3961,0;10.2987,2.095,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;8.2292,.1127,0;7.3631,.6127,0;
Duplicates	ChEBI6620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6620.sdf