CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193061_p7 (2535523)

Formula C₂₃H₃₈NO₄S

MW 424.62

InChIKey NBNVNDUNGHSFPY-WWSANHLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.2299

PSA 84.26

MR 123.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.43187

PM7_Total_Energy_ev -4876.34376

PM7_Electronic_Energy_ev -38346.98232

PM7_Dipole_Debye 41.32261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.111

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 497.27

PM7_COSMO_Volue_cubic_ang 556.04

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 11.111

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -7.614

PM7_Electronigativity_ev 7.614

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 8.288961395481842

OPENEYE_Name 12-(benzenesulfonyl)-1-[(1~{R},2~{R})-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]dodecan-2-one

SMILES c1ccc(cc1)S(=O)(=O)CCCCCCCCCCC(=O)C[NH+]2CCCC2CO

Canonical_SMILES OC[C@H]1CCC[N@@H+]1CC(=O)CCCCCCCCCCS(=O)(=O)c1ccccc1

InChI 1/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2/p+1/fC23H38NO4S/h24H/q+1

InChI_3D 1S/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2/p+1/t21-/m1/s1

AuxInfo 1/1/N:18,19,17,20,16,21,1,15,2,3,22,8,9,12,4,5,10,23,13,14,11,7,6,24,28,25,26,27,29/E:(9,10)(15,16)(27,28)/F:m/E:m/CRV:29.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7;s7;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s10s11s13;d7;;;s14;s6s23d26d27;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s24;/rC:2.9568,16.9163,0;3.6297,16.1765,0;1.9785,16.7091,0;3.3212,15.2198,0;1.6699,15.7524,0;2.3397,15.0029,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0368,4.534,0;-.673,2.8406,0;2.1899,2.4664,0;-.7298,5.4857,0;-.4229,6.4374,0;-.1159,7.3892,0;.191,8.3409,0;.498,9.2926,0;.8049,10.2443,0;1.1119,11.196,0;1.4189,12.1478,0;1.7258,13.0995,0;.5008,1.5426,0;-2.3214,3.3722,0;2.9845,13.7443,0;1.081,14.3582,0;2.6908,3.3319,0;2.0328,14.0512,0;3.1103,17.3922,0;4.1184,16.2822,0;1.6437,17.0804,0;3.6576,14.85,0;1.1808,15.6488,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5126,4.6875,0;-.5609,4.3805,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.7572,2.7169,0;2.6227,2.216,0;-1.2057,5.6392,0;-.254,5.3322,0;-.8987,6.5909,0;.053,6.2839,0;-.5918,7.5426,0;.3599,7.2357,0;-.2848,8.4944,0;.6669,8.1874,0;.0221,9.4461,0;.9739,9.1391,0;.3291,10.3978,0;1.2808,10.0908,0;.636,11.3495,0;1.5878,11.0426,0;.943,12.3012,0;1.8947,11.9943,0;1.2499,13.253,0;2.2017,12.946,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates CHEMBL5193061_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p7.sdf

Formula	C₂₃H₃₈NO₄S
MW	424.62
InChIKey	NBNVNDUNGHSFPY-WWSANHLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.2299
PSA	84.26
MR	123.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.43187
PM7_Total_Energy_ev	-4876.34376
PM7_Electronic_Energy_ev	-38346.98232
PM7_Dipole_Debye	41.32261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.111
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	497.27
PM7_COSMO_Volue_cubic_ang	556.04
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	11.111
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-7.614
PM7_Electronigativity_ev	7.614
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	8.288961395481842
OPENEYE_Name	12-(benzenesulfonyl)-1-[(1~{R},2~{R})-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]dodecan-2-one
SMILES	c1ccc(cc1)S(=O)(=O)CCCCCCCCCCC(=O)C[NH+]2CCCC2CO
Canonical_SMILES	OC[C@H]1CCC[N@@H+]1CC(=O)CCCCCCCCCCS(=O)(=O)c1ccccc1
InChI	1/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2/p+1/fC23H38NO4S/h24H/q+1
InChI_3D	1S/C23H37NO4S/c25-20-21-13-12-17-24(21)19-22(26)14-8-5-3-1-2-4-6-11-18-29(27,28)23-15-9-7-10-16-23/h7,9-10,15-16,21,25H,1-6,8,11-14,17-20H2/p+1/t21-/m1/s1
AuxInfo	1/1/N:18,19,17,20,16,21,1,15,2,3,22,8,9,12,4,5,10,23,13,14,11,7,6,24,28,25,26,27,29/E:(9,10)(15,16)(27,28)/F:m/E:m/CRV:29.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7;s7;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s10s11s13;d7;;;s14;s6s23d26d27;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s24;/rC:2.9568,16.9163,0;3.6297,16.1765,0;1.9785,16.7091,0;3.3212,15.2198,0;1.6699,15.7524,0;2.3397,15.0029,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0368,4.534,0;-.673,2.8406,0;2.1899,2.4664,0;-.7298,5.4857,0;-.4229,6.4374,0;-.1159,7.3892,0;.191,8.3409,0;.498,9.2926,0;.8049,10.2443,0;1.1119,11.196,0;1.4189,12.1478,0;1.7258,13.0995,0;.5008,1.5426,0;-2.3214,3.3722,0;2.9845,13.7443,0;1.081,14.3582,0;2.6908,3.3319,0;2.0328,14.0512,0;3.1103,17.3922,0;4.1184,16.2822,0;1.6437,17.0804,0;3.6576,14.85,0;1.1808,15.6488,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5126,4.6875,0;-.5609,4.3805,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.7572,2.7169,0;2.6227,2.216,0;-1.2057,5.6392,0;-.254,5.3322,0;-.8987,6.5909,0;.053,6.2839,0;-.5918,7.5426,0;.3599,7.2357,0;-.2848,8.4944,0;.6669,8.1874,0;.0221,9.4461,0;.9739,9.1391,0;.3291,10.3978,0;1.2808,10.0908,0;.636,11.3495,0;1.5878,11.0426,0;.943,12.3012,0;1.8947,11.9943,0;1.2499,13.253,0;2.2017,12.946,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	CHEMBL5193061_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193061_p7.sdf