CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180745 (96528)

Formula C₂₁H₂₂O₈S

MW 434.46

InChIKey SSJHLHCONJYQSW-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.6629

PSA 127.74

MR 110.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.76073

PM7_Total_Energy_ev -5414.66122

PM7_Electronic_Energy_ev -42784.99203

PM7_Dipole_Debye 3.93817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 422.19

PM7_COSMO_Volue_cubic_ang 479.89

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 3.2385846928035784

OPENEYE_Name [2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-chromen-6-yl)propanoyl]phenyl] hydrogen sulfate

SMILES c1cc(c(cc1C(=O)CCc2ccc3c(c2OC)C=CC(O3)(C)C)OS(=O)(=O)O)O

Canonical_SMILES COc1c(CCC(=O)c2ccc(c(c2)OS(=O)(=O)O)O)ccc2c1C=CC(O2)(C)C

InChI 1/C21H22O8S/c1-21(2)11-10-15-18(28-21)9-6-13(20(15)27-3)4-7-16(22)14-5-8-17(23)19(12-14)29-30(24,25)26/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C21H22O8S/c1-21(2)11-10-15-18(28-21)9-6-13(20(15)27-3)4-7-16(22)14-5-8-17(23)19(12-14)29-30(24,25)26/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25,26)

AuxInfo 1/1/N:17,18,19,20,1,2,21,4,3,13,14,5,8,7,6,15,10,9,11,12,16,22,26,23,24,27,28,25,29,30/E:(1,2)(24,25,26)/F:17,18,19,20,1,2,21,4,3,13,14,5,8,7,6,15,10,9,11,12,16,22,26,27,23,24,28,25,29,30/E:(1,2)(25,26)/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s3d6;s4;s5d10;s6d8;s6;d13;s7;s14;s16;s16;;s8;s15s20;d15;;;s9s16;s10;;s12s19;s11;d23d24s27s29;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;/rC:-4.3287,-1.505,0;0,1.0057,0;.868,1.5138,0;-5.1976,-1.01,0;-3.4656,.0002,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;-5.2006,-.0048,0;-4.3345,.5054,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;1.7329,-2.7483,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5945,-2.5038,0;-2.9725,1.8933,0;-3.9775,3.6224,0;2.6052,1.5109,0;-6.0695,.4901,0;-2.6105,3.2604,0;.8671,-2.2478,0;-4.3396,2.2554,0;-3.475,2.7579,0;-4.3273,-2.005,0;-.4338,1.2544,0;.8678,2.0138,0;-5.6296,-1.2619,0;-3.0325,.2502,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-6.501,.2376,0;-2.1767,3.0116,0;

Duplicates ChEBI180745

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180745.sdf

Formula	C₂₁H₂₂O₈S
MW	434.46
InChIKey	SSJHLHCONJYQSW-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.6629
PSA	127.74
MR	110.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.76073
PM7_Total_Energy_ev	-5414.66122
PM7_Electronic_Energy_ev	-42784.99203
PM7_Dipole_Debye	3.93817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	422.19
PM7_COSMO_Volue_cubic_ang	479.89
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	3.2385846928035784
OPENEYE_Name	[2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-chromen-6-yl)propanoyl]phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C(=O)CCc2ccc3c(c2OC)C=CC(O3)(C)C)OS(=O)(=O)O)O
Canonical_SMILES	COc1c(CCC(=O)c2ccc(c(c2)OS(=O)(=O)O)O)ccc2c1C=CC(O2)(C)C
InChI	1/C21H22O8S/c1-21(2)11-10-15-18(28-21)9-6-13(20(15)27-3)4-7-16(22)14-5-8-17(23)19(12-14)29-30(24,25)26/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C21H22O8S/c1-21(2)11-10-15-18(28-21)9-6-13(20(15)27-3)4-7-16(22)14-5-8-17(23)19(12-14)29-30(24,25)26/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25,26)
AuxInfo	1/1/N:17,18,19,20,1,2,21,4,3,13,14,5,8,7,6,15,10,9,11,12,16,22,26,23,24,27,28,25,29,30/E:(1,2)(24,25,26)/F:17,18,19,20,1,2,21,4,3,13,14,5,8,7,6,15,10,9,11,12,16,22,26,27,23,24,28,25,29,30/E:(1,2)(25,26)/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s3d6;s4;s5d10;s6d8;s6;d13;s7;s14;s16;s16;;s8;s15s20;d15;;;s9s16;s10;;s12s19;s11;d23d24s27s29;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;/rC:-4.3287,-1.505,0;0,1.0057,0;.868,1.5138,0;-5.1976,-1.01,0;-3.4656,.0002,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;-5.2006,-.0048,0;-4.3345,.5054,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;1.7329,-2.7483,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5945,-2.5038,0;-2.9725,1.8933,0;-3.9775,3.6224,0;2.6052,1.5109,0;-6.0695,.4901,0;-2.6105,3.2604,0;.8671,-2.2478,0;-4.3396,2.2554,0;-3.475,2.7579,0;-4.3273,-2.005,0;-.4338,1.2544,0;.8678,2.0138,0;-5.6296,-1.2619,0;-3.0325,.2502,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-6.501,.2376,0;-2.1767,3.0116,0;
Duplicates	ChEBI180745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180745.sdf