CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02881 (3156)

Formula C₁₈H₂₂O₂S

MW 302.43

InChIKey NEMLLZAROZVCCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 5.4958

PSA 65.76

MR 90.213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.74314

PM7_Total_Energy_ev -3275.99206

PM7_Electronic_Energy_ev -24953.53337

PM7_Dipole_Debye 1.04447

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 323.23

PM7_COSMO_Volue_cubic_ang 391.88

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.2183422238918107

OPENEYE_Name 4-(4-hydroxy-3-isopropyl-phenyl)sulfanyl-2-isopropyl-phenol

SMILES c1cc(cc(c1O)C(C)C)Sc2ccc(c(c2)C(C)C)O

Canonical_SMILES CC(c1cc(ccc1O)Sc1ccc(c(c1)C(C)C)O)C

InChI 1/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3

InChI_3D 1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3

AuxInfo 1/0/N:13,14,15,16,3,4,1,2,5,6,17,18,11,12,7,8,9,10,19,20,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;;;s7s13s14;s8s15s16;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;.8675,1.5027,0;-.872,5.2655,0;.8675,.4975,0;-1.7425,5.7681,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;1.2315,-.8691,0;2.2341,.8615,0;-.745,7.5196,0;-2.745,7.5167,0;1.7328,-.0038,0;-1.745,7.5181,0;0,-1.75,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;1.3012,1.7514,0;-.4397,5.5168,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;1.8014,1.1122,0;2.4847,1.2942,0;2.6667,.6109,0;-.7443,7.0196,0;-.7458,8.0196,0;-.245,7.5203,0;-2.7458,8.0167,0;-2.7443,7.0167,0;-3.245,7.5159,0;2.1654,-.2544,0;-1.7458,8.0181,0;-.433,-2,0;-3.9061,5.5156,0;

Duplicates DB02881

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02881.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02881.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02881.sdf

Formula	C₁₈H₂₂O₂S
MW	302.43
InChIKey	NEMLLZAROZVCCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	5.4958
PSA	65.76
MR	90.213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.74314
PM7_Total_Energy_ev	-3275.99206
PM7_Electronic_Energy_ev	-24953.53337
PM7_Dipole_Debye	1.04447
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	323.23
PM7_COSMO_Volue_cubic_ang	391.88
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.2183422238918107
OPENEYE_Name	4-(4-hydroxy-3-isopropyl-phenyl)sulfanyl-2-isopropyl-phenol
SMILES	c1cc(cc(c1O)C(C)C)Sc2ccc(c(c2)C(C)C)O
Canonical_SMILES	CC(c1cc(ccc1O)Sc1ccc(c(c1)C(C)C)O)C
InChI	1/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
InChI_3D	1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
AuxInfo	1/0/N:13,14,15,16,3,4,1,2,5,6,17,18,11,12,7,8,9,10,19,20,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;;;s7s13s14;s8s15s16;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;.8675,1.5027,0;-.872,5.2655,0;.8675,.4975,0;-1.7425,5.7681,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;1.2315,-.8691,0;2.2341,.8615,0;-.745,7.5196,0;-2.745,7.5167,0;1.7328,-.0038,0;-1.745,7.5181,0;0,-1.75,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;1.3012,1.7514,0;-.4397,5.5168,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;1.8014,1.1122,0;2.4847,1.2942,0;2.6667,.6109,0;-.7443,7.0196,0;-.7458,8.0196,0;-.245,7.5203,0;-2.7458,8.0167,0;-2.7443,7.0167,0;-3.245,7.5159,0;2.1654,-.2544,0;-1.7458,8.0181,0;-.433,-2,0;-3.9061,5.5156,0;
Duplicates	DB02881
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02881.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02881.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02881.sdf