CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183911 (98656)

Formula C₁₅H₁₀O₇S

MW 334.3

InChIKey CQRHJEVIKOKQMO-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 3.428

PSA 122.42

MR 82.1638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.16489

PM7_Total_Energy_ev -4220.20391

PM7_Electronic_Energy_ev -26855.27201

PM7_Dipole_Debye 4.09289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 312.95

PM7_COSMO_Volue_cubic_ang 340.09

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 3.1579185559097884

OPENEYE_Name [4-(7-hydroxy-4-oxo-chromen-3-yl)phenyl] hydrogen sulfate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)O)OS(=O)(=O)O

Canonical_SMILES Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OS(=O)(=O)O

InChI 1/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)/f/h18H

InChI_3D 1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

AuxInfo 1/1/N:1,2,6,4,5,3,7,13,8,12,11,9,14,10,15,20,16,17,18,21,19,22,23/E:(1,2)(4,5)(18,19,20)/F:1,2,6,4,5,3,7,13,8,12,11,9,14,10,15,20,16,21,17,18,19,22,23/E:(1,2)(4,5)(19,20)/CRV:23.6/rA:33nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;d15;;;s10s13;s12;;s11;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s13;s20;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5999,-1.5032,0;7.962,-1.0298,0;8.9574,-2.7645,0;2.6052,1.5109,0;-.8675,1.5031,0;9.3271,-1.3995,0;7.5923,-2.3948,0;8.4597,-1.8971,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-1.2998,1.2518,0;9.3284,-.8995,0;

Duplicates ChEBI183911

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183911.sdf

Formula	C₁₅H₁₀O₇S
MW	334.3
InChIKey	CQRHJEVIKOKQMO-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	3.428
PSA	122.42
MR	82.1638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.16489
PM7_Total_Energy_ev	-4220.20391
PM7_Electronic_Energy_ev	-26855.27201
PM7_Dipole_Debye	4.09289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	312.95
PM7_COSMO_Volue_cubic_ang	340.09
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	3.1579185559097884
OPENEYE_Name	[4-(7-hydroxy-4-oxo-chromen-3-yl)phenyl] hydrogen sulfate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)/f/h18H
InChI_3D	1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)
AuxInfo	1/1/N:1,2,6,4,5,3,7,13,8,12,11,9,14,10,15,20,16,17,18,21,19,22,23/E:(1,2)(4,5)(18,19,20)/F:1,2,6,4,5,3,7,13,8,12,11,9,14,10,15,20,16,21,17,18,19,22,23/E:(1,2)(4,5)(19,20)/CRV:23.6/rA:33nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;d15;;;s10s13;s12;;s11;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s13;s20;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5999,-1.5032,0;7.962,-1.0298,0;8.9574,-2.7645,0;2.6052,1.5109,0;-.8675,1.5031,0;9.3271,-1.3995,0;7.5923,-2.3948,0;8.4597,-1.8971,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-1.2998,1.2518,0;9.3284,-.8995,0;
Duplicates	ChEBI183911
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183911.sdf