CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3613 (1401)

Formula C₁₈H₁₅ClO₇

MW 378.77

InChIKey JLSQXYITDXJTKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.5504

PSA 98.36

MR 96.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.0176

PM7_Total_Energy_ev -4745.21008

PM7_Electronic_Energy_ev -35902.87597

PM7_Dipole_Debye 4.33058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 351.27

PM7_COSMO_Volue_cubic_ang 401.77

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.0668882309400445

OPENEYE_Name 2-(3-chloro-2-hydroxy-phenyl)-5-hydroxy-3,7,8-trimethoxy-chromen-4-one

SMILES c1cc(c(c(c1)Cl)O)c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1OC)oc(c(c2=O)OC)c1cccc(c1O)Cl

InChI 1/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3

InChI_3D 1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,12,8,9,6,10,14,13,11,7,15,26,21,22,19,23,24,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4s6;s4;d5;s7d9;d3s10;s5;s6;d13s14;;;;d14;s7s13;s8;s10;s9s16;s11s17;s15s18;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:6.0796,1.4948,0;5.2102,1.0006,0;6.0834,2.5,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;4.3484,2.5066,0;.868,1.5138,0;5.2178,3.011,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;3.4828,3.0073,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;5.2216,4.011,0;6.5113,1.2425,0;5.2083,.5006,0;6.5181,2.7471,0;-.4327,-.2506,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;3.4832,3.5073,0;

Duplicates ChEBI3613

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3613.sdf

Formula	C₁₈H₁₅ClO₇
MW	378.77
InChIKey	JLSQXYITDXJTKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.5504
PSA	98.36
MR	96.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.0176
PM7_Total_Energy_ev	-4745.21008
PM7_Electronic_Energy_ev	-35902.87597
PM7_Dipole_Debye	4.33058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	351.27
PM7_COSMO_Volue_cubic_ang	401.77
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.0668882309400445
OPENEYE_Name	2-(3-chloro-2-hydroxy-phenyl)-5-hydroxy-3,7,8-trimethoxy-chromen-4-one
SMILES	c1cc(c(c(c1)Cl)O)c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1OC)oc(c(c2=O)OC)c1cccc(c1O)Cl
InChI	1/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3
InChI_3D	1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,12,8,9,6,10,14,13,11,7,15,26,21,22,19,23,24,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4s6;s4;d5;s7d9;d3s10;s5;s6;d13s14;;;;d14;s7s13;s8;s10;s9s16;s11s17;s15s18;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:6.0796,1.4948,0;5.2102,1.0006,0;6.0834,2.5,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;4.3484,2.5066,0;.868,1.5138,0;5.2178,3.011,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;3.4828,3.0073,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;5.2216,4.011,0;6.5113,1.2425,0;5.2083,.5006,0;6.5181,2.7471,0;-.4327,-.2506,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;3.4832,3.5073,0;
Duplicates	ChEBI3613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3613.sdf