CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186252_s0 (100799)

Formula C₁₄H₁₆O₇S

MW 328.34

InChIKey FPKYLMTUFQHSLV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 3.0229

PSA 111.42

MR 79.9838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.79957

PM7_Total_Energy_ev -4179.10928

PM7_Electronic_Energy_ev -28870.10918

PM7_Dipole_Debye 7.73105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 316.62

PM7_COSMO_Volue_cubic_ang 359.38

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.0101181642977597

OPENEYE_Name [(1~{R})-3-(7-methoxy-2-oxo-chromen-6-yl)-1-methyl-propyl] hydrogen sulfate

SMILES c1c2c(cc(c1CCC(C)OS(=O)(=O)O)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1CC[C@H](OS(=O)(=O)O)C

InChI 1/C14H16O7S/c1-9(21-22(16,17)18)3-4-10-7-11-5-6-14(15)20-13(11)8-12(10)19-2/h5-9H,3-4H2,1-2H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C14H16O7S/c1-9(21-22(16,17)18)3-4-10-7-11-5-6-14(15)20-13(11)8-12(10)19-2/h5-9H,3-4H2,1-2H3,(H,16,17,18)/t9-/m1/s1

AuxInfo 1/1/N:10,11,13,12,7,8,1,2,14,4,3,6,5,9,15,16,17,19,20,18,21,22/E:(16,17,18)/F:10,11,13,12,7,8,1,2,14,4,3,6,5,9,15,19,16,17,20,18,21,22/E:(17,18)/CRV:22.6/rA:38cCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s4;s12;s10s13;d9;;;s5s9;;s6s11;s14;d16d17s19s21;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4612,-2.005,0;-.8705,2.5031,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;4.3446,1.5014,0;-4.4637,-.2744,0;-2.7331,.7281,0;2.6052,1.5109,0;-4.0997,1.0922,0;-.8675,1.5031,0;-3.0972,-.6385,0;-3.5984,.2269,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-4.5997,1.0914,0;

Duplicates ChEBI186252_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186252_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186252_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186252_s0.sdf

Formula	C₁₄H₁₆O₇S
MW	328.34
InChIKey	FPKYLMTUFQHSLV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	3.0229
PSA	111.42
MR	79.9838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.79957
PM7_Total_Energy_ev	-4179.10928
PM7_Electronic_Energy_ev	-28870.10918
PM7_Dipole_Debye	7.73105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	316.62
PM7_COSMO_Volue_cubic_ang	359.38
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.0101181642977597
OPENEYE_Name	[(1~{R})-3-(7-methoxy-2-oxo-chromen-6-yl)-1-methyl-propyl] hydrogen sulfate
SMILES	c1c2c(cc(c1CCC(C)OS(=O)(=O)O)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1CC[C@H](OS(=O)(=O)O)C
InChI	1/C14H16O7S/c1-9(21-22(16,17)18)3-4-10-7-11-5-6-14(15)20-13(11)8-12(10)19-2/h5-9H,3-4H2,1-2H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C14H16O7S/c1-9(21-22(16,17)18)3-4-10-7-11-5-6-14(15)20-13(11)8-12(10)19-2/h5-9H,3-4H2,1-2H3,(H,16,17,18)/t9-/m1/s1
AuxInfo	1/1/N:10,11,13,12,7,8,1,2,14,4,3,6,5,9,15,16,17,19,20,18,21,22/E:(16,17,18)/F:10,11,13,12,7,8,1,2,14,4,3,6,5,9,15,19,16,17,20,18,21,22/E:(17,18)/CRV:22.6/rA:38cCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s4;s12;s10s13;d9;;;s5s9;;s6s11;s14;d16d17s19s21;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4612,-2.005,0;-.8705,2.5031,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;4.3446,1.5014,0;-4.4637,-.2744,0;-2.7331,.7281,0;2.6052,1.5109,0;-4.0997,1.0922,0;-.8675,1.5031,0;-3.0972,-.6385,0;-3.5984,.2269,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-4.5997,1.0914,0;
Duplicates	ChEBI186252_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186252_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186252_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186252_s0.sdf