CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09014_s0_p7 (8657)

Formula C₂₁H₃₀NS₂

MW 360.59

InChIKey IZLPZXSZLLELBJ-WCCPXOOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 4.5459

PSA 55.04

MR 113.01

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.7468

PM7_Total_Energy_ev -3517.53085

PM7_Electronic_Energy_ev -29029.15266

PM7_Dipole_Debye 20.72731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.392

PM7_LUMO_Energy_ev -4.089

PM7_COSMO_Area_square_ang 421.49

PM7_COSMO_Volue_cubic_ang 479.39

PM7_Electron_Affinity_ev 4.089

PM7_Ionization_Energy_ev 10.392

PM7_Energy_Gap_ev 6.303

PM7_Global_Hardness_ev 3.1515

PM7_Global_Softness_ev 0.31730921783277805

PM7_Chemical_Potential_ev -7.2405

PM7_Electronigativity_ev 7.2405

PM7_Back_Donation_Energy_ev -0.787875

PM7_Electrophilicity_ev 8.31744252736792

OPENEYE_Name 2-[(~{R})-(4-butylsulfanylphenyl)-phenyl-methyl]sulfanylethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(cc2)SCCCC)SCC[NH+](C)C

Canonical_SMILES CCCCSc1ccc(cc1)[C@@H](c1ccccc1)SCC[NH+](C)C

InChI 1/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3/p+1/fC21H30NS2/h22H/q+1

InChI_3D 1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,5,6,7,8,9,18,19,20,10,11,12,21,22,23,24/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s16;;s17;s18;s10s11;s14s15s18;s12s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5079,0;-.8675,4.5079,0;.8675,5.5131,0;-.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;3.4641,9.0208,0;-4,4.0104,0;-5,3.0104,0;2.5981,8.5208,0;1.732,8.0208,0;-3,3.0104,0;.866,7.5208,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;0,7.0208,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,4.2573,0;-1.3002,4.2573,0;1.3012,5.7618,0;-1.3012,5.7618,0;3.7141,8.5878,0;3.2141,9.4538,0;3.8971,9.2708,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;2.3481,8.9538,0;2.8481,8.0878,0;1.482,8.4538,0;1.982,7.5878,0;-3,3.5104,0;-3,2.5104,0;.616,7.9538,0;1.116,7.0878,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;

Duplicates DB09014_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09014_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09014_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09014_s0_p7.sdf

Formula	C₂₁H₃₀NS₂
MW	360.59
InChIKey	IZLPZXSZLLELBJ-WCCPXOOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	4.5459
PSA	55.04
MR	113.01
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.7468
PM7_Total_Energy_ev	-3517.53085
PM7_Electronic_Energy_ev	-29029.15266
PM7_Dipole_Debye	20.72731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.392
PM7_LUMO_Energy_ev	-4.089
PM7_COSMO_Area_square_ang	421.49
PM7_COSMO_Volue_cubic_ang	479.39
PM7_Electron_Affinity_ev	4.089
PM7_Ionization_Energy_ev	10.392
PM7_Energy_Gap_ev	6.303
PM7_Global_Hardness_ev	3.1515
PM7_Global_Softness_ev	0.31730921783277805
PM7_Chemical_Potential_ev	-7.2405
PM7_Electronigativity_ev	7.2405
PM7_Back_Donation_Energy_ev	-0.787875
PM7_Electrophilicity_ev	8.31744252736792
OPENEYE_Name	2-[(~{R})-(4-butylsulfanylphenyl)-phenyl-methyl]sulfanylethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)SCCCC)SCC[NH+](C)C
Canonical_SMILES	CCCCSc1ccc(cc1)[C@@H](c1ccccc1)SCC[NH+](C)C
InChI	1/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3/p+1/fC21H30NS2/h22H/q+1
InChI_3D	1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,5,6,7,8,9,18,19,20,10,11,12,21,22,23,24/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s16;;s17;s18;s10s11;s14s15s18;s12s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5079,0;-.8675,4.5079,0;.8675,5.5131,0;-.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;3.4641,9.0208,0;-4,4.0104,0;-5,3.0104,0;2.5981,8.5208,0;1.732,8.0208,0;-3,3.0104,0;.866,7.5208,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;0,7.0208,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,4.2573,0;-1.3002,4.2573,0;1.3012,5.7618,0;-1.3012,5.7618,0;3.7141,8.5878,0;3.2141,9.4538,0;3.8971,9.2708,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;2.3481,8.9538,0;2.8481,8.0878,0;1.482,8.4538,0;1.982,7.5878,0;-3,3.5104,0;-3,2.5104,0;.616,7.9538,0;1.116,7.0878,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;
Duplicates	DB09014_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09014_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09014_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09014_s0_p7.sdf