CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196020_p7 (2538778)

Formula C₂₄H₃₄NO₄S

MW 432.6

InChIKey GGNAHFYUSFDOFA-DTPSFDFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 5.2076

PSA 76.42

MR 125.566

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.93224

PM7_Total_Energy_ev -4944.56126

PM7_Electronic_Energy_ev -41464.71288

PM7_Dipole_Debye 26.52787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 482.28

PM7_COSMO_Volue_cubic_ang 540.62

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 10.613

PM7_Energy_Gap_ev 6.813

PM7_Global_Hardness_ev 3.4065

PM7_Global_Softness_ev 0.2935564362248642

PM7_Chemical_Potential_ev -7.2065

PM7_Electronigativity_ev 7.2065

PM7_Back_Donation_Energy_ev -0.851625

PM7_Electrophilicity_ev 7.62272746954352

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

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCCCCC[NH+]3CCCC3CO)C

Canonical_SMILES OC[C@H]1CCC[N@@H+]1CCCCCOc1cc(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/p+1/fC24H34NO4S/h25H/q+1

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/p+1/t22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:30.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-8.5795,.2493,0;-9.2513,.99,0;-7.6009,.4551,0;-8.9414,1.9462,0;-7.2909,1.4113,0;-7.7032,5.7592,0;-6.4162,6.923,0;-6.0518,5.2267,0;-7.399,6.7119,0;-7.0346,5.0156,0;-5.7377,6.1815,0;-7.9596,2.1617,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-8.0708,7.4526,0;-7.3429,4.0643,0;2.1899,2.4664,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-2.6852,5.0656,0;-.673,2.8406,0;-3.356,5.8073,0;.5008,1.5426,0;-8.6026,3.4213,0;-6.7,2.8047,0;2.6908,3.3319,0;-4.0267,6.549,0;-7.6513,3.113,0;-8.7337,-.2264,0;-9.7402,.885,0;-7.2666,.0832,0;-9.2773,2.3166,0;-6.8016,1.5141,0;-8.1921,5.6542,0;-6.2642,7.3993,0;-5.7176,4.8549,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-8.4412,7.1167,0;-7.7005,7.7885,0;-8.4067,7.8229,0;-6.8673,3.9101,0;-7.8186,4.2185,0;1.7572,2.7169,0;2.6227,2.216,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-1.7146,3.2469,0;-.9729,3.9176,0;-2.3144,5.401,0;-3.0561,4.7303,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9851,6.1427,0;-3.7268,5.472,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates CHEMBL5196020_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p7.sdf

Formula	C₂₄H₃₄NO₄S
MW	432.6
InChIKey	GGNAHFYUSFDOFA-DTPSFDFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	5.2076
PSA	76.42
MR	125.566
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.93224
PM7_Total_Energy_ev	-4944.56126
PM7_Electronic_Energy_ev	-41464.71288
PM7_Dipole_Debye	26.52787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	482.28
PM7_COSMO_Volue_cubic_ang	540.62
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	10.613
PM7_Energy_Gap_ev	6.813
PM7_Global_Hardness_ev	3.4065
PM7_Global_Softness_ev	0.2935564362248642
PM7_Chemical_Potential_ev	-7.2065
PM7_Electronigativity_ev	7.2065
PM7_Back_Donation_Energy_ev	-0.851625
PM7_Electrophilicity_ev	7.62272746954352
OPENEYE_Name	[(1~{S},2~{R})-1-[5-[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]pentyl]pyrrolidin-1-ium-2-yl]methanol
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCCCCC[NH+]3CCCC3CO)C
Canonical_SMILES	OC[C@H]1CCC[N@@H+]1CCCCCOc1cc(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/p+1/fC24H34NO4S/h25H/q+1
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/p+1/t22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:30.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-8.5795,.2493,0;-9.2513,.99,0;-7.6009,.4551,0;-8.9414,1.9462,0;-7.2909,1.4113,0;-7.7032,5.7592,0;-6.4162,6.923,0;-6.0518,5.2267,0;-7.399,6.7119,0;-7.0346,5.0156,0;-5.7377,6.1815,0;-7.9596,2.1617,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-8.0708,7.4526,0;-7.3429,4.0643,0;2.1899,2.4664,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-2.6852,5.0656,0;-.673,2.8406,0;-3.356,5.8073,0;.5008,1.5426,0;-8.6026,3.4213,0;-6.7,2.8047,0;2.6908,3.3319,0;-4.0267,6.549,0;-7.6513,3.113,0;-8.7337,-.2264,0;-9.7402,.885,0;-7.2666,.0832,0;-9.2773,2.3166,0;-6.8016,1.5141,0;-8.1921,5.6542,0;-6.2642,7.3993,0;-5.7176,4.8549,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-8.4412,7.1167,0;-7.7005,7.7885,0;-8.4067,7.8229,0;-6.8673,3.9101,0;-7.8186,4.2185,0;1.7572,2.7169,0;2.6227,2.216,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-1.7146,3.2469,0;-.9729,3.9176,0;-2.3144,5.401,0;-3.0561,4.7303,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9851,6.1427,0;-3.7268,5.472,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	CHEMBL5196020_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196020_p7.sdf