CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05271_p7 (5387)

Formula C₁₉H₂₆NOS

MW 316.48

InChIKey KFQYTPMOWPVWEJ-AAOUVMKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 2.8486

PSA 52.91

MR 96.4497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.9814

PM7_Total_Energy_ev -3336.8866

PM7_Electronic_Energy_ev -26813.47026

PM7_Dipole_Debye 4.92183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.694

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 352.82

PM7_COSMO_Volue_cubic_ang 411

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.694

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -7.6215

PM7_Electronigativity_ev 7.6215

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 7.131646685082873

OPENEYE_Name (~{R})-[(2~{S})-5-hydroxytetralin-2-yl]-propyl-[2-(2-thienyl)ethyl]ammonium

SMILES c1cc2c(c(c1)O)CCC(C2)[NH+](CCc3cccs3)CCC

Canonical_SMILES CCC[N@@H+]([C@H]1CCc2c(C1)cccc2O)CCc1cccs1

InChI 1/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/p+1/fC19H26NOS/h20H/q+1

InChI_3D 1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:15,17,1,2,3,5,4,13,12,16,19,18,6,11,7,14,10,8,9,20,21,22/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d7;d4s8;d5;s7;s8;s12;s11s13;;s10;s15;s16;s17;s14s18s19;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:8.1773,.0812,0;;7.3285,.6202,0;8.1408,-.9238,0;1.0015,0,0;-.3065,.9518,0;6.4427,.1443,0;6.4048,-.8606,0;7.2553,-1.3897,0;1.3133,.9518,0;5.5963,.6822,0;5.5205,-1.3277,0;4.6683,-.7952,0;4.7062,.2097,0;3.2447,4.7293,0;2.2648,1.2595,0;3.5524,3.7778,0;3.2163,1.5672,0;3.8601,2.8263,0;4.1678,1.8749,0;7.2193,-2.3891,0;.5008,1.5426,0;8.6198,.314,0;-.2944,-.4041,0;7.3467,1.1199,0;8.564,-1.19,0;1.2949,-.4049,0;-.7821,1.1061,0;5.9328,1.052,0;5.2896,1.0771,0;5.1856,-1.699,0;5.8276,-1.7223,0;4.1795,-.6904,0;4.4806,-1.2587,0;4.2109,.1412,0;3.7205,4.8832,0;2.769,4.5755,0;3.0909,5.2051,0;2.1109,1.7352,0;2.4186,.7837,0;3.0767,3.624,0;4.0281,3.9317,0;3.3701,1.0914,0;3.0624,2.0429,0;3.3843,2.6725,0;4.3358,2.9802,0;6.7775,-2.6233,0;4.6435,2.0287,0;

Duplicates DB05271_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p7.sdf

Formula	C₁₉H₂₆NOS
MW	316.48
InChIKey	KFQYTPMOWPVWEJ-AAOUVMKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	2.8486
PSA	52.91
MR	96.4497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.9814
PM7_Total_Energy_ev	-3336.8866
PM7_Electronic_Energy_ev	-26813.47026
PM7_Dipole_Debye	4.92183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.694
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	352.82
PM7_COSMO_Volue_cubic_ang	411
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.694
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-7.6215
PM7_Electronigativity_ev	7.6215
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	7.131646685082873
OPENEYE_Name	(~{R})-[(2~{S})-5-hydroxytetralin-2-yl]-propyl-[2-(2-thienyl)ethyl]ammonium
SMILES	c1cc2c(c(c1)O)CCC(C2)[NH+](CCc3cccs3)CCC
Canonical_SMILES	CCC[N@@H+]([C@H]1CCc2c(C1)cccc2O)CCc1cccs1
InChI	1/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/p+1/fC19H26NOS/h20H/q+1
InChI_3D	1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:15,17,1,2,3,5,4,13,12,16,19,18,6,11,7,14,10,8,9,20,21,22/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d7;d4s8;d5;s7;s8;s12;s11s13;;s10;s15;s16;s17;s14s18s19;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:8.1773,.0812,0;;7.3285,.6202,0;8.1408,-.9238,0;1.0015,0,0;-.3065,.9518,0;6.4427,.1443,0;6.4048,-.8606,0;7.2553,-1.3897,0;1.3133,.9518,0;5.5963,.6822,0;5.5205,-1.3277,0;4.6683,-.7952,0;4.7062,.2097,0;3.2447,4.7293,0;2.2648,1.2595,0;3.5524,3.7778,0;3.2163,1.5672,0;3.8601,2.8263,0;4.1678,1.8749,0;7.2193,-2.3891,0;.5008,1.5426,0;8.6198,.314,0;-.2944,-.4041,0;7.3467,1.1199,0;8.564,-1.19,0;1.2949,-.4049,0;-.7821,1.1061,0;5.9328,1.052,0;5.2896,1.0771,0;5.1856,-1.699,0;5.8276,-1.7223,0;4.1795,-.6904,0;4.4806,-1.2587,0;4.2109,.1412,0;3.7205,4.8832,0;2.769,4.5755,0;3.0909,5.2051,0;2.1109,1.7352,0;2.4186,.7837,0;3.0767,3.624,0;4.0281,3.9317,0;3.3701,1.0914,0;3.0624,2.0429,0;3.3843,2.6725,0;4.3358,2.9802,0;6.7775,-2.6233,0;4.6435,2.0287,0;
Duplicates	DB05271_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p7.sdf