CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184952 (99639)

Formula C₁₅H₉ClO₅

MW 304.69

InChIKey FPZXJLZOPYXNPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.2302

PSA 90.9

MR 78.999

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.74758

PM7_Total_Energy_ev -3706.71158

PM7_Electronic_Energy_ev -23271.14534

PM7_Dipole_Debye 7.85799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 290.31

PM7_COSMO_Volue_cubic_ang 313.37

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 3.418908418243571

OPENEYE_Name 6-chloro-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)Cl)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Cl)O

InChI 1/C15H9ClO5/c16-14-10(19)6-12-13(15(14)20)9(18)5-11(21-12)7-1-3-8(17)4-2-7/h1-6,17,19-20H

InChI_3D 1S/C15H9ClO5/c16-14-10(19)6-12-13(15(14)20)9(18)5-11(21-12)7-1-3-8(17)4-2-7/h1-6,17,19-20H

AuxInfo 1/0/N:1,2,3,4,13,5,6,9,15,10,14,8,7,12,11,21,18,16,19,20,17/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCCCOOOOOClHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s18;s19;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI184952

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184952.sdf

Formula	C₁₅H₉ClO₅
MW	304.69
InChIKey	FPZXJLZOPYXNPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.2302
PSA	90.9
MR	78.999
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.74758
PM7_Total_Energy_ev	-3706.71158
PM7_Electronic_Energy_ev	-23271.14534
PM7_Dipole_Debye	7.85799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	290.31
PM7_COSMO_Volue_cubic_ang	313.37
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	3.418908418243571
OPENEYE_Name	6-chloro-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)Cl)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Cl)O
InChI	1/C15H9ClO5/c16-14-10(19)6-12-13(15(14)20)9(18)5-11(21-12)7-1-3-8(17)4-2-7/h1-6,17,19-20H
InChI_3D	1S/C15H9ClO5/c16-14-10(19)6-12-13(15(14)20)9(18)5-11(21-12)7-1-3-8(17)4-2-7/h1-6,17,19-20H
AuxInfo	1/0/N:1,2,3,4,13,5,6,9,15,10,14,8,7,12,11,21,18,16,19,20,17/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCCCOOOOOClHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s18;s19;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI184952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184952.sdf