CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13796 (11591)

Formula C₁₈H₂₄O₃S

MW 320.45

InChIKey WBEBQCINXJDZCX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.7623

PSA 62.75

MR 92.3468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.45003

PM7_Total_Energy_ev -3597.83805

PM7_Electronic_Energy_ev -28428.81261

PM7_Dipole_Debye 4.88403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 329.23

PM7_COSMO_Volue_cubic_ang 390.91

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.201713532287111

OPENEYE_Name 2,6-di~{tert}-butylnaphthalene-1-sulfonic acid

SMILES c1cc(c(c2c1cc(cc2)C(C)(C)C)S(=O)(=O)O)C(C)(C)C

Canonical_SMILES OS(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C

InChI 1/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)

AuxInfo 1/1/N:11,12,13,14,15,16,1,4,2,3,5,6,8,7,9,10,17,18,19,20,21,22/E:(1,2,3)(4,5,6)(19,20,21)/F:11,12,13,14,15,16,1,4,2,3,5,6,8,7,9,10,17,18,21,19,20,22/E:(1,2,3)(4,5,6)(20,21)/CRV:22.6/rA:46nCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s4d5;s3;s7d9;;;;;;;s8s11s12s13;s9s14s15s16;;;;s10d19d20s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;2.6012,1.5124,0;-1.3665,.3641,0;-.3641,-1.3665,0;-1.7306,-1.0025,0;4.4886,2.7492,0;5.489,1.0174,0;5.8547,2.3835,0;-.8653,-.5012,0;4.9888,1.8833,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;2.6037,-.9989,0;.8679,2.0135,0;3.9078,-.2479,0;-.4337,1.2544,0;.8677,-.9978,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1135,-1.7992,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-2.1633,-1.2531,0;4.0556,2.4991,0;4.9215,2.9993,0;4.2385,3.1821,0;5.922,1.2675,0;5.0561,.7673,0;5.7392,.5845,0;6.1048,1.9506,0;5.6046,2.8165,0;6.2876,2.6337,0;2.1602,4.5112,0;

Duplicates DB13796

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13796.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13796.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13796.sdf

Formula	C₁₈H₂₄O₃S
MW	320.45
InChIKey	WBEBQCINXJDZCX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.7623
PSA	62.75
MR	92.3468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.45003
PM7_Total_Energy_ev	-3597.83805
PM7_Electronic_Energy_ev	-28428.81261
PM7_Dipole_Debye	4.88403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	329.23
PM7_COSMO_Volue_cubic_ang	390.91
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.201713532287111
OPENEYE_Name	2,6-di~{tert}-butylnaphthalene-1-sulfonic acid
SMILES	c1cc(c(c2c1cc(cc2)C(C)(C)C)S(=O)(=O)O)C(C)(C)C
Canonical_SMILES	OS(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C
InChI	1/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
AuxInfo	1/1/N:11,12,13,14,15,16,1,4,2,3,5,6,8,7,9,10,17,18,19,20,21,22/E:(1,2,3)(4,5,6)(19,20,21)/F:11,12,13,14,15,16,1,4,2,3,5,6,8,7,9,10,17,18,21,19,20,22/E:(1,2,3)(4,5,6)(20,21)/CRV:22.6/rA:46nCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s4d5;s3;s7d9;;;;;;;s8s11s12s13;s9s14s15s16;;;;s10d19d20s21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;2.6012,1.5124,0;-1.3665,.3641,0;-.3641,-1.3665,0;-1.7306,-1.0025,0;4.4886,2.7492,0;5.489,1.0174,0;5.8547,2.3835,0;-.8653,-.5012,0;4.9888,1.8833,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;2.6037,-.9989,0;.8679,2.0135,0;3.9078,-.2479,0;-.4337,1.2544,0;.8677,-.9978,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1135,-1.7992,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-2.1633,-1.2531,0;4.0556,2.4991,0;4.9215,2.9993,0;4.2385,3.1821,0;5.922,1.2675,0;5.0561,.7673,0;5.7392,.5845,0;6.1048,1.9506,0;5.6046,2.8165,0;6.2876,2.6337,0;2.1602,4.5112,0;
Duplicates	DB13796
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13796.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13796.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13796.sdf