CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180705_p7 (96494)

Formula C₂₀H₂₁O₁₀S

MW 453.44

InChIKey CVZLMWUGDKTCKH-NMKZYPCSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP 3.332

PSA 179.2

MR 111.048

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.50862

PM7_Total_Energy_ev -5871.69213

PM7_Electronic_Energy_ev -48022.25974

PM7_Dipole_Debye 21.77501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.392

PM7_LUMO_Energy_ev 1.086

PM7_COSMO_Area_square_ang 406.84

PM7_COSMO_Volue_cubic_ang 496.62

PM7_Electron_Affinity_ev -1.086

PM7_Ionization_Energy_ev 6.392

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -2.653

PM7_Electronigativity_ev 2.653

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 0.9412154319336721

OPENEYE_Name [(~{E})-4-[3-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]-4,6-dihydroxy-2-methoxy-phenyl]-2-methyl-but-2-enyl] sulfate

SMILES c1cc(cc(c1C(=O)Cc2c(cc(c(c2OC)CC=C(C)COS(=O)(=O)[O-])O)O)O)O

Canonical_SMILES COc1c(C/C=C(/COS(=O)(=O)O)C)c(O)cc(c1CC(=O)c1ccc(cc1O)O)O

InChI 1/C20H22O10S/c1-11(10-30-31(26,27)28)3-5-14-18(24)9-19(25)15(20(14)29-2)8-17(23)13-6-4-12(21)7-16(13)22/h3-4,6-7,9,21-22,24-25H,5,8,10H2,1-2H3,(H,26,27,28)/p-1/fC20H21O10S/q-1

InChI_3D 1S/C20H22O10S/c1-11(10-30-31(26,27)28)3-5-14-18(24)9-19(25)15(20(14)29-2)8-17(23)13-6-4-12(21)7-16(13)22/h3-4,6-7,9,21-22,24-25H,5,8,10H2,1-2H3,(H,26,27,28)/b11-3+

AuxInfo 1/1/N:16,17,13,2,18,1,3,19,4,20,15,8,5,6,7,9,14,10,11,12,24,25,21,26,27,22,23,28,29,30,31/E:(26,27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCOOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;;s5;w13;s15;;s6s13;s7s14;s15;d14;;;s8;s9;s10;s11;;s12s17;s20;d22d23s28s30;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;/rC:-.8675,.4975,0;;.8675,1.5027,0;-4.3227,-.5128,0;-.8675,1.5027,0;-5.1991,.9848,0;-3.4641,.995,0;.8675,.4975,0;0,2.0104,0;-5.1931,-.0204,0;-3.4582,-.0101,0;-4.3346,1.4976,0;-7.5927,2.3387,0;-1.735,2.0001,0;-8.4543,1.831,0;-9.3247,2.3233,0;-5.2094,2.9925,0;-6.7223,1.8463,0;-2.5995,1.4976,0;-8.4454,.8311,0;-1.7379,3.0001,0;-9.4277,-1.1777,0;-7.4278,-1.16,0;1.7328,-.0038,0;0,3.0104,0;-6.0555,-.5267,0;-2.5899,-.5063,0;-8.4189,-2.1688,0;-4.3405,2.4976,0;-8.4366,-.1689,0;-8.4277,-1.1689,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.3198,-1.0127,0;-7.5971,2.8386,0;-9.0785,2.7585,0;-9.5708,1.8881,0;-9.7599,2.5695,0;-5.4569,2.558,0;-5.6439,3.2399,0;-4.962,3.427,0;-6.4761,2.2816,0;-6.9684,1.4111,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-8.9454,.8266,0;-7.9454,.8355,0;2.1662,.2456,0;-.433,3.2604,0;-6.4903,-.2799,0;-2.158,-.2544,0;

Duplicates ChEBI180705_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180705_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180705_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180705_p7.sdf

Formula	C₂₀H₂₁O₁₀S
MW	453.44
InChIKey	CVZLMWUGDKTCKH-NMKZYPCSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	3.332
PSA	179.2
MR	111.048
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.50862
PM7_Total_Energy_ev	-5871.69213
PM7_Electronic_Energy_ev	-48022.25974
PM7_Dipole_Debye	21.77501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.392
PM7_LUMO_Energy_ev	1.086
PM7_COSMO_Area_square_ang	406.84
PM7_COSMO_Volue_cubic_ang	496.62
PM7_Electron_Affinity_ev	-1.086
PM7_Ionization_Energy_ev	6.392
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-2.653
PM7_Electronigativity_ev	2.653
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	0.9412154319336721
OPENEYE_Name	[(~{E})-4-[3-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]-4,6-dihydroxy-2-methoxy-phenyl]-2-methyl-but-2-enyl] sulfate
SMILES	c1cc(cc(c1C(=O)Cc2c(cc(c(c2OC)CC=C(C)COS(=O)(=O)[O-])O)O)O)O
Canonical_SMILES	COc1c(C/C=C(/COS(=O)(=O)O)C)c(O)cc(c1CC(=O)c1ccc(cc1O)O)O
InChI	1/C20H22O10S/c1-11(10-30-31(26,27)28)3-5-14-18(24)9-19(25)15(20(14)29-2)8-17(23)13-6-4-12(21)7-16(13)22/h3-4,6-7,9,21-22,24-25H,5,8,10H2,1-2H3,(H,26,27,28)/p-1/fC20H21O10S/q-1
InChI_3D	1S/C20H22O10S/c1-11(10-30-31(26,27)28)3-5-14-18(24)9-19(25)15(20(14)29-2)8-17(23)13-6-4-12(21)7-16(13)22/h3-4,6-7,9,21-22,24-25H,5,8,10H2,1-2H3,(H,26,27,28)/b11-3+
AuxInfo	1/1/N:16,17,13,2,18,1,3,19,4,20,15,8,5,6,7,9,14,10,11,12,24,25,21,26,27,22,23,28,29,30,31/E:(26,27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCOOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;;s5;w13;s15;;s6s13;s7s14;s15;d14;;;s8;s9;s10;s11;;s12s17;s20;d22d23s28s30;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;/rC:-.8675,.4975,0;;.8675,1.5027,0;-4.3227,-.5128,0;-.8675,1.5027,0;-5.1991,.9848,0;-3.4641,.995,0;.8675,.4975,0;0,2.0104,0;-5.1931,-.0204,0;-3.4582,-.0101,0;-4.3346,1.4976,0;-7.5927,2.3387,0;-1.735,2.0001,0;-8.4543,1.831,0;-9.3247,2.3233,0;-5.2094,2.9925,0;-6.7223,1.8463,0;-2.5995,1.4976,0;-8.4454,.8311,0;-1.7379,3.0001,0;-9.4277,-1.1777,0;-7.4278,-1.16,0;1.7328,-.0038,0;0,3.0104,0;-6.0555,-.5267,0;-2.5899,-.5063,0;-8.4189,-2.1688,0;-4.3405,2.4976,0;-8.4366,-.1689,0;-8.4277,-1.1689,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.3198,-1.0127,0;-7.5971,2.8386,0;-9.0785,2.7585,0;-9.5708,1.8881,0;-9.7599,2.5695,0;-5.4569,2.558,0;-5.6439,3.2399,0;-4.962,3.427,0;-6.4761,2.2816,0;-6.9684,1.4111,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-8.9454,.8266,0;-7.9454,.8355,0;2.1662,.2456,0;-.433,3.2604,0;-6.4903,-.2799,0;-2.158,-.2544,0;
Duplicates	ChEBI180705_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180705_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180705_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180705_p7.sdf