CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37456 (12074)

Formula C₁₄H₁₀O₄S

MW 274.29

InChIKey KSLTXOSGWUKDQR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 4.2554

PSA 71.98

MR 73.6748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.7584

PM7_Total_Energy_ev -3211.7908

PM7_Electronic_Energy_ev -20317.16474

PM7_Dipole_Debye 1.45995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 264.62

PM7_COSMO_Volue_cubic_ang 292.11

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.201959891118982

OPENEYE_Name 1-phenanthryl hydrogen sulfate

SMILES c1ccc2c(c1)ccc3c2cccc3OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Oc1cccc2c1ccc1c2cccc1

InChI 1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/f/h15H

InChI_3D 1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15,16,17,18,19/E:(15,16,17)/F:1,2,3,4,5,6,9,7,8,10,11,12,13,14,17,15,16,18,19/E:(16,17)/CRV:19.6/rA:29nCCCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;;;s14;d15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;6.414,1.3665,0;6.4166,3.3665,0;7.4153,2.3652,0;5.4153,2.3678,0;6.4153,2.3665,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;7.6647,1.9319,0;

Duplicates ChEBI37456

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37456.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37456.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37456.sdf

Formula	C₁₄H₁₀O₄S
MW	274.29
InChIKey	KSLTXOSGWUKDQR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	4.2554
PSA	71.98
MR	73.6748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.7584
PM7_Total_Energy_ev	-3211.7908
PM7_Electronic_Energy_ev	-20317.16474
PM7_Dipole_Debye	1.45995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	264.62
PM7_COSMO_Volue_cubic_ang	292.11
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.201959891118982
OPENEYE_Name	1-phenanthryl hydrogen sulfate
SMILES	c1ccc2c(c1)ccc3c2cccc3OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Oc1cccc2c1ccc1c2cccc1
InChI	1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/f/h15H
InChI_3D	1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15,16,17,18,19/E:(15,16,17)/F:1,2,3,4,5,6,9,7,8,10,11,12,13,14,17,15,16,18,19/E:(16,17)/CRV:19.6/rA:29nCCCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;;;;s14;d15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;6.414,1.3665,0;6.4166,3.3665,0;7.4153,2.3652,0;5.4153,2.3678,0;6.4153,2.3665,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;7.6647,1.9319,0;
Duplicates	ChEBI37456
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37456.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37456.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37456.sdf