CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189789 (103932)

Formula C₁₅H₁₃ClO₄

MW 292.72

InChIKey RRCFLLGBQIRZRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.1951

PSA 74.6

MR 77.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.11598

PM7_Total_Energy_ev -3465.46568

PM7_Electronic_Energy_ev -22988.004

PM7_Dipole_Debye 1.46804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -2.349

PM7_COSMO_Area_square_ang 286.57

PM7_COSMO_Volue_cubic_ang 320.25

PM7_Electron_Affinity_ev 2.349

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 6.976

PM7_Global_Hardness_ev 3.488

PM7_Global_Softness_ev 0.286697247706422

PM7_Chemical_Potential_ev -5.837

PM7_Electronigativity_ev 5.837

PM7_Back_Donation_Energy_ev -0.872

PM7_Electrophilicity_ev 4.883969180045872

OPENEYE_Name 6-chloro-5,8-dihydroxy-7-(3-methylbut-2-enyl)naphthalene-1,4-dione

SMILES c12c(c(c(c(c1O)CC=C(C)C)Cl)O)C(=O)C=CC2=O

Canonical_SMILES CC(=CCc1c(Cl)c(O)c2c(c1O)C(=O)C=CC2=O)C

InChI 1/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,19-20H,4H2,1-2H3

InChI_3D 1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,19-20H,4H2,1-2H3

AuxInfo 1/0/N:13,14,11,15,7,8,12,3,9,10,1,2,6,4,5,20,16,17,18,19/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s1s7;s2s8;;d11;s12;s12;s3s11;d9;d10;s4;s5;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:1.7371,0,0;1.7358,1.0057,0;;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-2.5945,-2.5037,0;-.8625,-2.5012,0;-.8653,-.5012,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;-.8675,1.5032,0;3.9078,-.2479,0;3.9064,1.258,0;-2.164,-.7531,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-3.0272,-2.7543,0;-1.1119,-2.9346,0;-.6131,-2.0679,0;-.4291,-2.7506,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates ChEBI189789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189789.sdf

Formula	C₁₅H₁₃ClO₄
MW	292.72
InChIKey	RRCFLLGBQIRZRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.1951
PSA	74.6
MR	77.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.11598
PM7_Total_Energy_ev	-3465.46568
PM7_Electronic_Energy_ev	-22988.004
PM7_Dipole_Debye	1.46804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-2.349
PM7_COSMO_Area_square_ang	286.57
PM7_COSMO_Volue_cubic_ang	320.25
PM7_Electron_Affinity_ev	2.349
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	6.976
PM7_Global_Hardness_ev	3.488
PM7_Global_Softness_ev	0.286697247706422
PM7_Chemical_Potential_ev	-5.837
PM7_Electronigativity_ev	5.837
PM7_Back_Donation_Energy_ev	-0.872
PM7_Electrophilicity_ev	4.883969180045872
OPENEYE_Name	6-chloro-5,8-dihydroxy-7-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILES	c12c(c(c(c(c1O)CC=C(C)C)Cl)O)C(=O)C=CC2=O
Canonical_SMILES	CC(=CCc1c(Cl)c(O)c2c(c1O)C(=O)C=CC2=O)C
InChI	1/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,19-20H,4H2,1-2H3
InChI_3D	1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,19-20H,4H2,1-2H3
AuxInfo	1/0/N:13,14,11,15,7,8,12,3,9,10,1,2,6,4,5,20,16,17,18,19/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s1s7;s2s8;;d11;s12;s12;s3s11;d9;d10;s4;s5;s6;s7;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:1.7371,0,0;1.7358,1.0057,0;;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-2.5945,-2.5037,0;-.8625,-2.5012,0;-.8653,-.5012,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;-.8675,1.5032,0;3.9078,-.2479,0;3.9064,1.258,0;-2.164,-.7531,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-3.0272,-2.7543,0;-1.1119,-2.9346,0;-.6131,-2.0679,0;-.4291,-2.7506,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	ChEBI189789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189789.sdf