CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13775_s0_p0 (11559)

Formula C₁₆H₂₅NO₂S

MW 295.44

InChIKey HTWFXPCUFWKXOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2436

PSA 66.79

MR 85.1575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.34876

PM7_Total_Energy_ev -3256.56948

PM7_Electronic_Energy_ev -25145.85291

PM7_Dipole_Debye 3.16574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.903

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 322.14

PM7_COSMO_Volue_cubic_ang 385.1

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 7.903

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -3.878

PM7_Electronigativity_ev 3.878

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 1.8681843478260869

OPENEYE_Name (2~{S})-1-(~{tert}-butylamino)-3-thiochroman-8-yloxy-propan-2-ol

SMILES c1cc2c(c(c1)OCC(CNC(C)(C)C)O)SCCC2

Canonical_SMILES O[C@H](COc1cccc2c1SCCC2)CNC(C)(C)C

InChI 1/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3

InChI_3D 1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:10,11,12,1,8,2,7,3,9,13,14,4,15,5,6,16,17,18,19,20/E:(1,2,3)/rA:45cCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;;;;;;s13s14;s10s11s12;s13s16;s15;s5s14;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3303,6.515,0;5.3307,5.5154,0;3.3307,5.5147,0;3.4652,4.0147,0;1.7335,3.0141,0;2.5993,3.5144,0;4.3307,5.515,0;4.331,4.515,0;2.099,4.3803,0;.8676,2.5138,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;3.8303,6.5148,0;4.8303,6.5152,0;4.3302,7.015,0;5.3305,6.0154,0;5.3309,5.0154,0;5.8307,5.5155,0;3.3309,5.0147,0;3.3305,6.0147,0;2.8307,5.5145,0;3.215,4.4476,0;3.7154,3.5818,0;1.4833,3.447,0;1.9837,2.5812,0;2.8495,3.0815,0;4.7641,4.2652,0;1.599,4.3801,0;

Duplicates DB13775_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p0.sdf

Formula	C₁₆H₂₅NO₂S
MW	295.44
InChIKey	HTWFXPCUFWKXOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2436
PSA	66.79
MR	85.1575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.34876
PM7_Total_Energy_ev	-3256.56948
PM7_Electronic_Energy_ev	-25145.85291
PM7_Dipole_Debye	3.16574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.903
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	322.14
PM7_COSMO_Volue_cubic_ang	385.1
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	7.903
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-3.878
PM7_Electronigativity_ev	3.878
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	1.8681843478260869
OPENEYE_Name	(2~{S})-1-(~{tert}-butylamino)-3-thiochroman-8-yloxy-propan-2-ol
SMILES	c1cc2c(c(c1)OCC(CNC(C)(C)C)O)SCCC2
Canonical_SMILES	O[C@H](COc1cccc2c1SCCC2)CNC(C)(C)C
InChI	1/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
InChI_3D	1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:10,11,12,1,8,2,7,3,9,13,14,4,15,5,6,16,17,18,19,20/E:(1,2,3)/rA:45cCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;;;;;;s13s14;s10s11s12;s13s16;s15;s5s14;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3303,6.515,0;5.3307,5.5154,0;3.3307,5.5147,0;3.4652,4.0147,0;1.7335,3.0141,0;2.5993,3.5144,0;4.3307,5.515,0;4.331,4.515,0;2.099,4.3803,0;.8676,2.5138,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;3.8303,6.5148,0;4.8303,6.5152,0;4.3302,7.015,0;5.3305,6.0154,0;5.3309,5.0154,0;5.8307,5.5155,0;3.3309,5.0147,0;3.3305,6.0147,0;2.8307,5.5145,0;3.215,4.4476,0;3.7154,3.5818,0;1.4833,3.447,0;1.9837,2.5812,0;2.8495,3.0815,0;4.7641,4.2652,0;1.599,4.3801,0;
Duplicates	DB13775_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13775_s0_p0.sdf