CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103380_s0_p7 (3487)

Formula C₁₅H₃₁NO₄S₂

MW 353.53

InChIKey SWIWTGCCJDTXLT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.3223

PSA 113.89

MR 95.3762

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.97241

PM7_Total_Energy_ev -3982.16041

PM7_Electronic_Energy_ev -30477.47647

PM7_Dipole_Debye 10.25436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 381.65

PM7_COSMO_Volue_cubic_ang 437.25

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.7175573790129373

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

SMILES C1CCC(CC1)C(CC)OCCCC[NH2+]CCSS(=O)(=O)[O-]

Canonical_SMILES CC[C@H](C1CCCCC1)OCCCC[NH2+]CCSS(=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/h16H

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)/p+1/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:m/E:m/CRV:22.6/rA:53cCCCCCCCCCCCCCCCN+OOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;4.2259,7.8588,0;.402,4.6373,0;4.9907,8.5031,0;-1.1275,3.3488,0;3.4612,7.2145,0;7.1646,9.0269,0;5.876,10.5565,0;7.2851,10.436,0;-.3627,3.9931,0;5.7555,9.1474,0;6.5203,9.7917,0;.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;3.9038,8.2412,0;4.5481,7.4764,0;.0799,5.0197,0;.7242,4.255,0;5.3129,8.1207,0;4.6686,8.8855,0;-1.5099,3.0266,0;3.7833,6.8321,0;3.139,7.5969,0;

Duplicates CHEMBL103380_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p7.sdf

Formula	C₁₅H₃₁NO₄S₂
MW	353.53
InChIKey	SWIWTGCCJDTXLT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.3223
PSA	113.89
MR	95.3762
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.97241
PM7_Total_Energy_ev	-3982.16041
PM7_Electronic_Energy_ev	-30477.47647
PM7_Dipole_Debye	10.25436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	381.65
PM7_COSMO_Volue_cubic_ang	437.25
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.7175573790129373
OPENEYE_Name	[(1~{R})-1-[4-(2-sulfonatosulfanylethylammonio)butoxy]propyl]cyclohexane
SMILES	C1CCC(CC1)C(CC)OCCCC[NH2+]CCSS(=O)(=O)[O-]
Canonical_SMILES	CC[C@H](C1CCCCC1)OCCCC[NH2+]CCSS(=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/h16H
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)/p+1/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:m/E:m/CRV:22.6/rA:53cCCCCCCCCCCCCCCCN+OOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;4.2259,7.8588,0;.402,4.6373,0;4.9907,8.5031,0;-1.1275,3.3488,0;3.4612,7.2145,0;7.1646,9.0269,0;5.876,10.5565,0;7.2851,10.436,0;-.3627,3.9931,0;5.7555,9.1474,0;6.5203,9.7917,0;.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;3.9038,8.2412,0;4.5481,7.4764,0;.0799,5.0197,0;.7242,4.255,0;5.3129,8.1207,0;4.6686,8.8855,0;-1.5099,3.0266,0;3.7833,6.8321,0;3.139,7.5969,0;
Duplicates	CHEMBL103380_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103380_s0_p7.sdf