CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13340_p0 (11077)

Formula C₂₀H₃₅NOS

MW 337.56

InChIKey BFCDFTHTSVTWOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 5.95

PSA 57.56

MR 104.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.46324

PM7_Total_Energy_ev -3588.49656

PM7_Electronic_Energy_ev -31930.76883

PM7_Dipole_Debye 5.08808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.291

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 370.64

PM7_COSMO_Volue_cubic_ang 492.15

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 8.291

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.1296846397273614

OPENEYE_Name (1~{R},2~{S})-1-(4-isopropylsulfanylphenyl)-2-(octylamino)propan-1-ol

SMILES c1cc(ccc1C(C(C)NCCCCCCCC)O)SC(C)C

Canonical_SMILES CCCCCCCCN[C@H]([C@@H](c1ccc(cc1)SC(C)C)O)C

InChI 1/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3

InChI_3D 1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0/s1

AuxInfo 1/0/N:7,9,10,8,11,12,13,14,15,16,1,2,3,4,17,20,19,5,6,18,21,22,23/E:(2,3)(11,12)(13,14)/rA:58cCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s11;s12;s13;s14;s15;s16;s5;s8s18;s9s10;s17s19;s18;s6s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.634,-9.5622,0;-1,-2,0;-1.7321,4.0104,0;-.366,4.3764,0;-2.134,-8.6962,0;-1.634,-7.8301,0;-1.134,-6.9641,0;-.634,-6.0981,0;-.134,-5.2321,0;.366,-4.366,0;.866,-3.5,0;0,-1,0;0,-2,0;-.866,3.5104,0;0,-3,0;1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.201,-9.8122,0;-3.067,-9.3122,0;-2.884,-9.9952,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-1.701,-8.9462,0;-2.567,-8.4462,0;-1.201,-8.0801,0;-2.067,-7.5801,0;-.701,-7.2141,0;-1.567,-6.7141,0;-.201,-6.3481,0;-1.067,-5.8481,0;.299,-5.4821,0;-.567,-4.9821,0;.799,-4.616,0;-.067,-4.116,0;1.116,-3.067,0;1.299,-3.75,0;-.5,-1,0;.5,-2,0;-1.116,3.0774,0;-.433,-3.25,0;1.25,-1.433,0;

Duplicates DB13340_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p0.sdf

Formula	C₂₀H₃₅NOS
MW	337.56
InChIKey	BFCDFTHTSVTWOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	5.95
PSA	57.56
MR	104.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.46324
PM7_Total_Energy_ev	-3588.49656
PM7_Electronic_Energy_ev	-31930.76883
PM7_Dipole_Debye	5.08808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.291
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	370.64
PM7_COSMO_Volue_cubic_ang	492.15
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	8.291
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.1296846397273614
OPENEYE_Name	(1~{R},2~{S})-1-(4-isopropylsulfanylphenyl)-2-(octylamino)propan-1-ol
SMILES	c1cc(ccc1C(C(C)NCCCCCCCC)O)SC(C)C
Canonical_SMILES	CCCCCCCCN[C@H]([C@@H](c1ccc(cc1)SC(C)C)O)C
InChI	1/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3
InChI_3D	1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0/s1
AuxInfo	1/0/N:7,9,10,8,11,12,13,14,15,16,1,2,3,4,17,20,19,5,6,18,21,22,23/E:(2,3)(11,12)(13,14)/rA:58cCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s11;s12;s13;s14;s15;s16;s5;s8s18;s9s10;s17s19;s18;s6s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.634,-9.5622,0;-1,-2,0;-1.7321,4.0104,0;-.366,4.3764,0;-2.134,-8.6962,0;-1.634,-7.8301,0;-1.134,-6.9641,0;-.634,-6.0981,0;-.134,-5.2321,0;.366,-4.366,0;.866,-3.5,0;0,-1,0;0,-2,0;-.866,3.5104,0;0,-3,0;1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.201,-9.8122,0;-3.067,-9.3122,0;-2.884,-9.9952,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-1.701,-8.9462,0;-2.567,-8.4462,0;-1.201,-8.0801,0;-2.067,-7.5801,0;-.701,-7.2141,0;-1.567,-6.7141,0;-.201,-6.3481,0;-1.067,-5.8481,0;.299,-5.4821,0;-.567,-4.9821,0;.799,-4.616,0;-.067,-4.116,0;1.116,-3.067,0;1.299,-3.75,0;-.5,-1,0;.5,-2,0;-1.116,3.0774,0;-.433,-3.25,0;1.25,-1.433,0;
Duplicates	DB13340_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p0.sdf