CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112268_p7 (13433)

Formula C₂₄H₃₁N₂O₃S

MW 427.58

InChIKey DYDVACJMXCMPDV-FPMIBZFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.4781

PSA 71.98

MR 123.615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.63626

PM7_Total_Energy_ev -4794.63807

PM7_Electronic_Energy_ev -44440.95745

PM7_Dipole_Debye 11.47769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.546

PM7_LUMO_Energy_ev -3.607

PM7_COSMO_Area_square_ang 427.13

PM7_COSMO_Volue_cubic_ang 539.43

PM7_Electron_Affinity_ev 3.607

PM7_Ionization_Energy_ev 11.546

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -7.5765

PM7_Electronigativity_ev 7.5765

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 7.230551990175085

OPENEYE_Name (~{R})-ethyl-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-(m-tolylmethyl)ammonium

SMILES c1cc(cc(c1)C[NH+](Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC)C

Canonical_SMILES COc1ccc(cc1c1ccc([nH]1)C[N@@H+](Cc1cccc(c1)C)CC)S(=O)(=O)CC

InChI 1/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3/p+1/fC24H31N2O3S/h26H/q+1

InChI_3D 1S/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3/p+1

AuxInfo 1/1/N:18,19,17,20,23,24,1,2,3,7,5,6,4,9,8,21,22,11,12,16,14,10,15,13,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;;s8;s2d9;d3s9;s4d10;s5d8;d6s10;d7;s11;;;;s12;s16;s18;s19;s15s16;s21s22s23;;;s13s20;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:3.4717,-2.0422,0;4.4502,-2.2487,0;3.1624,-1.0858,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;4.8133,-.552,0;-1.2577,1.2604,0;5.1226,-1.5084,0;3.8316,-.3358,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;6.1001,-1.7191,0;5.1193,2.1825,0;-5.1944,-1.1105,0;-.9305,3.8849,0;3.524,.6157,0;2.2648,1.2595,0;4.1678,1.8749,0;-4.4505,-.4422,0;.5008,1.5426,0;3.2163,1.5672,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;3.1372,-2.4138,0;4.6041,-2.7244,0;2.6732,-.9826,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;5.1495,-.1819,0;6.2055,-1.2303,0;5.9948,-2.2079,0;6.5889,-1.8245,0;4.9654,2.6583,0;5.2731,1.7068,0;5.595,2.3364,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;3.0482,.4618,0;3.9997,.7695,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;3.0624,2.0429,0;

Duplicates CHEMBL112268_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p7.sdf

Formula	C₂₄H₃₁N₂O₃S
MW	427.58
InChIKey	DYDVACJMXCMPDV-FPMIBZFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.4781
PSA	71.98
MR	123.615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.63626
PM7_Total_Energy_ev	-4794.63807
PM7_Electronic_Energy_ev	-44440.95745
PM7_Dipole_Debye	11.47769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.546
PM7_LUMO_Energy_ev	-3.607
PM7_COSMO_Area_square_ang	427.13
PM7_COSMO_Volue_cubic_ang	539.43
PM7_Electron_Affinity_ev	3.607
PM7_Ionization_Energy_ev	11.546
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-7.5765
PM7_Electronigativity_ev	7.5765
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	7.230551990175085
OPENEYE_Name	(~{R})-ethyl-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-(m-tolylmethyl)ammonium
SMILES	c1cc(cc(c1)C[NH+](Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC)C
Canonical_SMILES	COc1ccc(cc1c1ccc([nH]1)C[N@@H+](Cc1cccc(c1)C)CC)S(=O)(=O)CC
InChI	1/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3/p+1/fC24H31N2O3S/h26H/q+1
InChI_3D	1S/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3/p+1
AuxInfo	1/1/N:18,19,17,20,23,24,1,2,3,7,5,6,4,9,8,21,22,11,12,16,14,10,15,13,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;;s8;s2d9;d3s9;s4d10;s5d8;d6s10;d7;s11;;;;s12;s16;s18;s19;s15s16;s21s22s23;;;s13s20;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:3.4717,-2.0422,0;4.4502,-2.2487,0;3.1624,-1.0858,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;4.8133,-.552,0;-1.2577,1.2604,0;5.1226,-1.5084,0;3.8316,-.3358,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;6.1001,-1.7191,0;5.1193,2.1825,0;-5.1944,-1.1105,0;-.9305,3.8849,0;3.524,.6157,0;2.2648,1.2595,0;4.1678,1.8749,0;-4.4505,-.4422,0;.5008,1.5426,0;3.2163,1.5672,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;3.1372,-2.4138,0;4.6041,-2.7244,0;2.6732,-.9826,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;5.1495,-.1819,0;6.2055,-1.2303,0;5.9948,-2.2079,0;6.5889,-1.8245,0;4.9654,2.6583,0;5.2731,1.7068,0;5.595,2.3364,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;3.0482,.4618,0;3.9997,.7695,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;3.0624,2.0429,0;
Duplicates	CHEMBL112268_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p7.sdf