CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196020_p0 (2538777)

Formula C₂₄H₃₃NO₄S

MW 431.59

InChIKey GGNAHFYUSFDOFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.9934

PSA 75.22

MR 124.603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.98962

PM7_Total_Energy_ev -4937.22852

PM7_Electronic_Energy_ev -40806.10945

PM7_Dipole_Debye 5.52868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 481.48

PM7_COSMO_Volue_cubic_ang 537.18

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.6549016098029794

OPENEYE_Name [(1~{S},2~{R})-1-[5-[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]pentyl]pyrrolidin-2-yl]methanol

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCCCCCN3CCCC3CO)C

Canonical_SMILES OC[C@H]1CCCN1CCCCCOc1cc(C)cc(c1)CS(=O)(=O)c1ccccc1

InChI 1/C24H33NO4S/c1-20-15-21(19-30(27,28)24-10-4-2-5-11-24)17-23(16-20)29-14-7-3-6-12-25-13-8-9-22(25)18-26/h2,4-5,10-11,15-17,22,26H,3,6-9,12-14,18-19H2,1H3

InChI_3D 1S/C24H33NO4S/c1-20-15-21(19-30(27,28)24-10-4-2-5-11-24)17-23(16-20)29-14-7-3-6-12-25-13-8-9-22(25)18-26/h2,4-5,10-11,15-17,22,26H,3,6-9,12-14,18-19H2,1H3/t22-/m1/s1

AuxInfo 1/0/N:17,1,20,2,3,21,22,13,14,4,5,23,15,24,6,7,8,19,18,9,10,16,11,12,25,28,26,27,29,30/E:(4,5)(10,11)(27,28)/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s6d8;d7s8;d4s5;;s13;s13;s14;s9;s10;s16;;s20;s20;s21;s22;s15s16s23;;;s19;s11s24;s12s18d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:2.2295,15.3134,0;3.097,14.8159,0;1.362,14.8158,0;3.0971,13.8107,0;1.3621,13.8106,0;3.0953,9.8018,0;2.2299,8.2978,0;1.3601,9.7991,0;3.0997,8.8018,0;2.2299,10.303,0;1.3557,8.7939,0;2.2297,13.303,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9672,8.3043,0;2.2298,11.303,0;1.8142,1.8173,0;.4951,5.2926,0;.4966,4.2926,0;.4935,6.2926,0;.4981,3.2926,0;.492,7.2926,0;.5008,1.5426,0;3.2297,12.3031,0;1.2297,12.3029,0;2.3151,2.6828,0;.4905,8.2926,0;2.2297,12.303,0;2.2295,15.8134,0;3.5297,15.0666,0;.9294,15.0664,0;3.5309,13.5621,0;.9284,13.5619,0;3.5279,10.0524,0;2.2322,7.7978,0;.9275,10.0497,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2159,8.7381,0;3.7185,7.8706,0;4.401,8.0556,0;1.7298,11.3029,0;2.7298,11.303,0;1.3815,2.0678,0;2.247,1.5668,0;-.0049,5.2918,0;.9951,5.2934,0;.9966,4.2934,0;-.0034,4.2918,0;-.0065,6.2918,0;.9935,6.2934,0;.9981,3.2934,0;-.0019,3.2918,0;-.008,7.2918,0;.992,7.2934,0;2.0656,3.1161,0;

Duplicates CHEMBL5196020_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p0.sdf

Formula	C₂₄H₃₃NO₄S
MW	431.59
InChIKey	GGNAHFYUSFDOFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.9934
PSA	75.22
MR	124.603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.98962
PM7_Total_Energy_ev	-4937.22852
PM7_Electronic_Energy_ev	-40806.10945
PM7_Dipole_Debye	5.52868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	481.48
PM7_COSMO_Volue_cubic_ang	537.18
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.6549016098029794
OPENEYE_Name	[(1~{S},2~{R})-1-[5-[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]pentyl]pyrrolidin-2-yl]methanol
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCCCCCN3CCCC3CO)C
Canonical_SMILES	OC[C@H]1CCCN1CCCCCOc1cc(C)cc(c1)CS(=O)(=O)c1ccccc1
InChI	1/C24H33NO4S/c1-20-15-21(19-30(27,28)24-10-4-2-5-11-24)17-23(16-20)29-14-7-3-6-12-25-13-8-9-22(25)18-26/h2,4-5,10-11,15-17,22,26H,3,6-9,12-14,18-19H2,1H3
InChI_3D	1S/C24H33NO4S/c1-20-15-21(19-30(27,28)24-10-4-2-5-11-24)17-23(16-20)29-14-7-3-6-12-25-13-8-9-22(25)18-26/h2,4-5,10-11,15-17,22,26H,3,6-9,12-14,18-19H2,1H3/t22-/m1/s1
AuxInfo	1/0/N:17,1,20,2,3,21,22,13,14,4,5,23,15,24,6,7,8,19,18,9,10,16,11,12,25,28,26,27,29,30/E:(4,5)(10,11)(27,28)/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s6d8;d7s8;d4s5;;s13;s13;s14;s9;s10;s16;;s20;s20;s21;s22;s15s16s23;;;s19;s11s24;s12s18d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:2.2295,15.3134,0;3.097,14.8159,0;1.362,14.8158,0;3.0971,13.8107,0;1.3621,13.8106,0;3.0953,9.8018,0;2.2299,8.2978,0;1.3601,9.7991,0;3.0997,8.8018,0;2.2299,10.303,0;1.3557,8.7939,0;2.2297,13.303,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9672,8.3043,0;2.2298,11.303,0;1.8142,1.8173,0;.4951,5.2926,0;.4966,4.2926,0;.4935,6.2926,0;.4981,3.2926,0;.492,7.2926,0;.5008,1.5426,0;3.2297,12.3031,0;1.2297,12.3029,0;2.3151,2.6828,0;.4905,8.2926,0;2.2297,12.303,0;2.2295,15.8134,0;3.5297,15.0666,0;.9294,15.0664,0;3.5309,13.5621,0;.9284,13.5619,0;3.5279,10.0524,0;2.2322,7.7978,0;.9275,10.0497,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2159,8.7381,0;3.7185,7.8706,0;4.401,8.0556,0;1.7298,11.3029,0;2.7298,11.303,0;1.3815,2.0678,0;2.247,1.5668,0;-.0049,5.2918,0;.9951,5.2934,0;.9966,4.2934,0;-.0034,4.2918,0;-.0065,6.2918,0;.9935,6.2934,0;.9981,3.2934,0;-.0019,3.2918,0;-.008,7.2918,0;.992,7.2934,0;2.0656,3.1161,0;
Duplicates	CHEMBL5196020_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p0.sdf