CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181689_s0 (97143)

Formula C₁₃H₁₃ClO₆

MW 300.7

InChIKey FJYFQXJJSFYJQV-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 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.1403

PSA 100.13

MR 72.6986

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.09938

PM7_Total_Energy_ev -3810.63657

PM7_Electronic_Energy_ev -24286.17336

PM7_Dipole_Debye 3.27446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 295.53

PM7_COSMO_Volue_cubic_ang 319.02

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 3.354999432564807

OPENEYE_Name 3-[(1~{R},2~{S})-3-chloro-1,2-dihydroxy-propyl]-8-hydroxy-6-methoxy-isochromen-1-one

SMILES c1c2c(c(cc1OC)O)c(=O)oc(c2)C(C(CCl)O)O

Canonical_SMILES ClC[C@H]([C@H](c1cc2cc(OC)cc(c2c(=O)o1)O)O)O

InChI 1/C13H13ClO6/c1-19-7-2-6-3-10(12(17)9(16)5-14)20-13(18)11(6)8(15)4-7/h2-4,9,12,15-17H,5H2,1H3

InChI_3D 1S/C13H13ClO6/c1-19-7-2-6-3-10(12(17)9(16)5-14)20-13(18)11(6)8(15)4-7/h2-4,9,12,15-17H,5H2,1H3/t9-,12-/m1/s1

AuxInfo 1/0/N:10,1,7,2,11,3,5,6,13,9,4,12,8,20,16,18,17,14,19,15/rA:33cCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;;s9;s11s12;d8;s8s9;s6;s12;s13;s5s10;s11;s1;s2;s7;s10;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;-1.732,-.0025,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;4.8431,.3588,0;4.7032,-1.8729,0;-.8653,-.5013,0;6.9348,-2.0129,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.0896,-.9383,0;5.4566,-.5759,0;.4345,2.7636,0;4.5943,.7925,0;4.952,-2.3066,0;

Duplicates ChEBI181689_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181689_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181689_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181689_s0.sdf

Formula	C₁₃H₁₃ClO₆
MW	300.7
InChIKey	FJYFQXJJSFYJQV-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	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.1403
PSA	100.13
MR	72.6986
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.09938
PM7_Total_Energy_ev	-3810.63657
PM7_Electronic_Energy_ev	-24286.17336
PM7_Dipole_Debye	3.27446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	295.53
PM7_COSMO_Volue_cubic_ang	319.02
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	3.354999432564807
OPENEYE_Name	3-[(1~{R},2~{S})-3-chloro-1,2-dihydroxy-propyl]-8-hydroxy-6-methoxy-isochromen-1-one
SMILES	c1c2c(c(cc1OC)O)c(=O)oc(c2)C(C(CCl)O)O
Canonical_SMILES	ClC[C@H]([C@H](c1cc2cc(OC)cc(c2c(=O)o1)O)O)O
InChI	1/C13H13ClO6/c1-19-7-2-6-3-10(12(17)9(16)5-14)20-13(18)11(6)8(15)4-7/h2-4,9,12,15-17H,5H2,1H3
InChI_3D	1S/C13H13ClO6/c1-19-7-2-6-3-10(12(17)9(16)5-14)20-13(18)11(6)8(15)4-7/h2-4,9,12,15-17H,5H2,1H3/t9-,12-/m1/s1
AuxInfo	1/0/N:10,1,7,2,11,3,5,6,13,9,4,12,8,20,16,18,17,14,19,15/rA:33cCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;;s9;s11s12;d8;s8s9;s6;s12;s13;s5s10;s11;s1;s2;s7;s10;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;-1.732,-.0025,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;.8676,2.5138,0;4.8431,.3588,0;4.7032,-1.8729,0;-.8653,-.5013,0;6.9348,-2.0129,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.0896,-.9383,0;5.4566,-.5759,0;.4345,2.7636,0;4.5943,.7925,0;4.952,-2.3066,0;
Duplicates	ChEBI181689_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181689_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181689_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181689_s0.sdf