CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199741_p0 (2542735)

Formula C₂₇H₃₀N₂O₄S

MW 478.61

InChIKey WQJSSKJHGOUYLQ-DFLUKEIKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.7166

PSA 98.08

MR 136.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.80408

PM7_Total_Energy_ev -5451.32416

PM7_Electronic_Energy_ev -48011.52723

PM7_Dipole_Debye 2.05926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 491.47

PM7_COSMO_Volue_cubic_ang 579.62

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.667661274976213

OPENEYE_Name (1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CN4CCCC4C(=O)N)C

Canonical_SMILES Cc1cc(OCc2ccc(cc2)CN2CCC[C@@H]2C(=O)N)cc(c1)CS(=O)(=O)c1ccccc1

InChI 1/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/f/h28H2

InChI_3D 1S/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/t26-/m1/s1

AuxInfo 1/1/N:24,1,2,3,20,8,9,21,4,5,6,7,22,10,11,12,25,26,27,15,13,14,16,17,18,23,19,29,28,30,31,32,33,34/E:(3,4)(6,7)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;s6d7;d10s11;s10d12;d11s12;d8s9;;;s20;s20;s19s21;s15;s13;s14;s16;s22s23s25;s19;d19;;;s17s26;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;/rC:2.2306,14.5738,0;3.0982,14.0763,0;1.3632,14.0762,0;-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;3.0983,13.0711,0;1.3633,13.071,0;3.0964,9.0622,0;2.2311,7.5582,0;1.3613,9.0595,0;.4977,3.5426,0;.4947,5.553,0;3.1008,8.0622,0;2.231,9.5634,0;1.3569,8.0543,0;2.2308,12.5634,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9683,7.5647,0;.4993,2.5426,0;.4931,6.553,0;2.2309,10.5634,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;3.2309,11.5635,0;1.2309,11.5633,0;.4916,7.553,0;2.2309,11.5634,0;2.2306,15.0738,0;3.5308,14.327,0;.9305,14.3268,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;3.532,12.8225,0;.9295,12.8223,0;3.529,9.3128,0;2.2333,7.0582,0;.9286,9.3101,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.217,7.9985,0;3.7196,7.131,0;4.4021,7.316,0;.9993,2.5434,0;-.0007,2.5418,0;-.0069,6.5522,0;.9931,6.5538,0;1.7309,10.5633,0;2.7309,10.5634,0;3.6694,1.321,0;4.1772,.6194,0;

Duplicates CHEMBL5199741_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.sdf

Formula	C₂₇H₃₀N₂O₄S
MW	478.61
InChIKey	WQJSSKJHGOUYLQ-DFLUKEIKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.7166
PSA	98.08
MR	136.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.80408
PM7_Total_Energy_ev	-5451.32416
PM7_Electronic_Energy_ev	-48011.52723
PM7_Dipole_Debye	2.05926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	491.47
PM7_COSMO_Volue_cubic_ang	579.62
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.667661274976213
OPENEYE_Name	(1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CN4CCCC4C(=O)N)C
Canonical_SMILES	Cc1cc(OCc2ccc(cc2)CN2CCC[C@@H]2C(=O)N)cc(c1)CS(=O)(=O)c1ccccc1
InChI	1/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/f/h28H2
InChI_3D	1S/C27H30N2O4S/c1-20-14-23(19-34(31,32)25-6-3-2-4-7-25)16-24(15-20)33-18-22-11-9-21(10-12-22)17-29-13-5-8-26(29)27(28)30/h2-4,6-7,9-12,14-16,26H,5,8,13,17-19H2,1H3,(H2,28,30)/t26-/m1/s1
AuxInfo	1/1/N:24,1,2,3,20,8,9,21,4,5,6,7,22,10,11,12,25,26,27,15,13,14,16,17,18,23,19,29,28,30,31,32,33,34/E:(3,4)(6,7)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;s6d7;d10s11;s10d12;d11s12;d8s9;;;s20;s20;s19s21;s15;s13;s14;s16;s22s23s25;s19;d19;;;s17s26;s18s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;/rC:2.2306,14.5738,0;3.0982,14.0763,0;1.3632,14.0762,0;-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;3.0983,13.0711,0;1.3633,13.071,0;3.0964,9.0622,0;2.2311,7.5582,0;1.3613,9.0595,0;.4977,3.5426,0;.4947,5.553,0;3.1008,8.0622,0;2.231,9.5634,0;1.3569,8.0543,0;2.2308,12.5634,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9683,7.5647,0;.4993,2.5426,0;.4931,6.553,0;2.2309,10.5634,0;.5008,1.5426,0;3.7208,.8236,0;3.0136,-.7575,0;3.2309,11.5635,0;1.2309,11.5633,0;.4916,7.553,0;2.2309,11.5634,0;2.2306,15.0738,0;3.5308,14.327,0;.9305,14.3268,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;3.532,12.8225,0;.9295,12.8223,0;3.529,9.3128,0;2.2333,7.0582,0;.9286,9.3101,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.217,7.9985,0;3.7196,7.131,0;4.4021,7.316,0;.9993,2.5434,0;-.0007,2.5418,0;-.0069,6.5522,0;.9931,6.5538,0;1.7309,10.5633,0;2.7309,10.5634,0;3.6694,1.321,0;4.1772,.6194,0;
Duplicates	CHEMBL5199741_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199741_p0.sdf