CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103380_s0_p0 (3486)

Formula C₁₅H₃₁NO₄S₂

MW 353.53

InChIKey SWIWTGCCJDTXLT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.7394

PSA 109.31

MR 94.1185

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.56419

PM7_Total_Energy_ev -3982.41859

PM7_Electronic_Energy_ev -28576.31737

PM7_Dipole_Debye 3.33649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 401.65

PM7_COSMO_Volue_cubic_ang 445.15

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.7369592428589247

OPENEYE_Name [(1~{R})-1-[4-(2-sulfosulfanylethylamino)butoxy]propyl]cyclohexane

SMILES C1CCC(CC1)C(CC)OCCCCNCCSS(=O)(=O)O

Canonical_SMILES CC[C@H](C1CCCCC1)OCCCCNCCSS(=O)(=O)O

InChI 1/C15H31NO4S2/c1-2-15(14-8-4-3-5-9-14)20-12-7-6-10-16-11-13-21-22(17,18)19/h14-16H,2-13H2,1H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C15H31NO4S2/c1-2-15(14-8-4-3-5-9-14)20-12-7-6-10-16-11-13-21-22(17,18)19/h14-16H,2-13H2,1H3,(H,17,18,19)/t15-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,9,10,4,5,11,12,13,14,6,15,16,17,18,19,20,21,22/E:(4,5)(8,9)(17,18,19)/F:7,8,1,2,3,9,10,4,5,11,12,13,14,6,15,16,19,17,18,20,21,22/E:(4,5)(8,9)(18,19)/CRV:22.6/rA:53cCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;;s9;s9;;s10;s12;s6s8;s11s12;;;;s13s15;s14;d17d18s19s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.7718,4.1135,0;1.9316,5.9259,0;1.1668,5.2816,0;2.6964,6.5702,0;4.4015,6.8744,0;.402,4.6373,0;5.3419,6.5342,0;-1.1275,3.3488,0;3.4612,7.2145,0;6.8824,4.9135,0;7.5628,6.7942,0;8.163,5.5137,0;-.3627,3.9931,0;6.2822,6.194,0;7.2226,5.8538,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.1542,3.7914,0;-1.3894,4.4357,0;2.2537,5.5435,0;1.6095,6.3083,0;.8447,5.664,0;1.489,4.8993,0;3.0185,6.1878,0;2.3742,6.9526,0;4.5716,7.3445,0;4.2314,6.4042,0;.0799,5.0197,0;.7242,4.255,0;5.1718,6.064,0;5.512,7.0044,0;-1.5099,3.0266,0;3.3734,7.7068,0;8.2508,5.0214,0;

Duplicates CHEMBL103380_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p0.sdf

Formula	C₁₅H₃₁NO₄S₂
MW	353.53
InChIKey	SWIWTGCCJDTXLT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.7394
PSA	109.31
MR	94.1185
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.56419
PM7_Total_Energy_ev	-3982.41859
PM7_Electronic_Energy_ev	-28576.31737
PM7_Dipole_Debye	3.33649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	401.65
PM7_COSMO_Volue_cubic_ang	445.15
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.7369592428589247
OPENEYE_Name	[(1~{R})-1-[4-(2-sulfosulfanylethylamino)butoxy]propyl]cyclohexane
SMILES	C1CCC(CC1)C(CC)OCCCCNCCSS(=O)(=O)O
Canonical_SMILES	CC[C@H](C1CCCCC1)OCCCCNCCSS(=O)(=O)O
InChI	1/C15H31NO4S2/c1-2-15(14-8-4-3-5-9-14)20-12-7-6-10-16-11-13-21-22(17,18)19/h14-16H,2-13H2,1H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C15H31NO4S2/c1-2-15(14-8-4-3-5-9-14)20-12-7-6-10-16-11-13-21-22(17,18)19/h14-16H,2-13H2,1H3,(H,17,18,19)/t15-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,9,10,4,5,11,12,13,14,6,15,16,17,18,19,20,21,22/E:(4,5)(8,9)(17,18,19)/F:7,8,1,2,3,9,10,4,5,11,12,13,14,6,15,16,19,17,18,20,21,22/E:(4,5)(8,9)(18,19)/CRV:22.6/rA:53cCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;;s9;s9;;s10;s12;s6s8;s11s12;;;;s13s15;s14;d17d18s19s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.7718,4.1135,0;1.9316,5.9259,0;1.1668,5.2816,0;2.6964,6.5702,0;4.4015,6.8744,0;.402,4.6373,0;5.3419,6.5342,0;-1.1275,3.3488,0;3.4612,7.2145,0;6.8824,4.9135,0;7.5628,6.7942,0;8.163,5.5137,0;-.3627,3.9931,0;6.2822,6.194,0;7.2226,5.8538,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.1542,3.7914,0;-1.3894,4.4357,0;2.2537,5.5435,0;1.6095,6.3083,0;.8447,5.664,0;1.489,4.8993,0;3.0185,6.1878,0;2.3742,6.9526,0;4.5716,7.3445,0;4.2314,6.4042,0;.0799,5.0197,0;.7242,4.255,0;5.1718,6.064,0;5.512,7.0044,0;-1.5099,3.0266,0;3.3734,7.7068,0;8.2508,5.0214,0;
Duplicates	CHEMBL103380_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p0.sdf