CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199785 (2542780)

Formula C₂₇H₂₄N₂O₅S

MW 488.56

InChIKey LOTUGZABONLMPG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 6.2678

PSA 101.93

MR 135.255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.79913

PM7_Total_Energy_ev -5663.69278

PM7_Electronic_Energy_ev -54121.45535

PM7_Dipole_Debye 3.21052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 426.87

PM7_COSMO_Volue_cubic_ang 565.66

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.6926779588336194

OPENEYE_Name 5-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1~{H}-indol-3-yl]methyl]-2,3-dimethoxy-phenol

SMILES c1ccc(cc1)S(=O)(=O)n2ccc(c2)c3c(c4ccccc4[nH]3)Cc5cc(c(c(c5)OC)OC)O

Canonical_SMILES COc1cc(cc(c1OC)O)Cc1c([nH]c2c1cccc2)c1ccn(c1)S(=O)(=O)c1ccccc1

InChI 1/C27H24N2O5S/c1-33-25-16-18(15-24(30)27(25)34-2)14-22-21-10-6-7-11-23(21)28-26(22)19-12-13-29(17-19)35(31,32)20-8-4-3-5-9-20/h3-13,15-17,28,30H,14H2,1-2H3

InChI_3D 1S/C27H24N2O5S/c1-33-25-16-18(15-24(30)27(25)34-2)14-22-21-10-6-7-11-23(21)28-26(22)19-12-13-29(17-19)35(31,32)20-8-4-3-5-9-20/h3-13,15-17,28,30H,14H2,1-2H3

AuxInfo 1/0/N:25,26,1,4,5,2,3,8,9,6,7,10,13,27,11,12,14,17,16,23,15,18,19,20,21,24,22,28,29,32,30,31,33,34,35/E:(4,5)(8,9)(31,32)/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;;d6;s10d14;d11s12;s15;d7s15;s11;d12;d20s21;d8s9;s16d18;;;s17s18;s19s24;s13s14;;;s20;s21s25;s22s26;s23s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;/rC:9.0798,-2.3455,0;;0,1.0058,0;8.1685,-2.7575,0;9.1844,-1.351,0;.868,-.4978,0;.868,1.5138,0;7.3537,-2.1689,0;8.3695,-.7624,0;4.8734,1.3133,0;2.6404,-2.9558,0;4.2905,-2.4198,0;5.824,1.003,0;4.8736,-.3086,0;1.736,-.0012,0;4.2858,.5024,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;2.951,-3.9119,0;4.6011,-3.3758,0;3.9329,-4.1267,0;7.45,-1.1684,0;3.2858,.5023,0;5.8916,-4.531,0;3.5727,-5.8209,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8287,.0027,0;6.0539,-1.3935,0;7.2249,.2278,0;2.2796,-4.653,0;5.5798,-3.5809,0;4.2419,-5.0777,0;6.6394,-.5829,0;9.4851,-2.6383,0;-.4327,-.2506,0;-.4337,1.2545,0;8.1184,-3.2549,0;9.6409,-1.147,0;.8677,-.9978,0;.868,2.0138,0;6.8981,-2.3749,0;8.4219,-.2652,0;4.719,1.7889,0;2.1515,-2.8511,0;4.6246,-2.0477,0;6.228,1.2976,0;4.719,-.7841,0;5.4165,-4.6869,0;6.3667,-4.3751,0;6.0475,-5.0061,0;3.2011,-5.4863,0;3.9443,-6.1554,0;3.2381,-6.1924,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;1.7909,-4.5476,0;

Duplicates CHEMBL5199785

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.sdf

Formula	C₂₇H₂₄N₂O₅S
MW	488.56
InChIKey	LOTUGZABONLMPG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	6.2678
PSA	101.93
MR	135.255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.79913
PM7_Total_Energy_ev	-5663.69278
PM7_Electronic_Energy_ev	-54121.45535
PM7_Dipole_Debye	3.21052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	426.87
PM7_COSMO_Volue_cubic_ang	565.66
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.6926779588336194
OPENEYE_Name	5-[[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1~{H}-indol-3-yl]methyl]-2,3-dimethoxy-phenol
SMILES	c1ccc(cc1)S(=O)(=O)n2ccc(c2)c3c(c4ccccc4[nH]3)Cc5cc(c(c(c5)OC)OC)O
Canonical_SMILES	COc1cc(cc(c1OC)O)Cc1c([nH]c2c1cccc2)c1ccn(c1)S(=O)(=O)c1ccccc1
InChI	1/C27H24N2O5S/c1-33-25-16-18(15-24(30)27(25)34-2)14-22-21-10-6-7-11-23(21)28-26(22)19-12-13-29(17-19)35(31,32)20-8-4-3-5-9-20/h3-13,15-17,28,30H,14H2,1-2H3
InChI_3D	1S/C27H24N2O5S/c1-33-25-16-18(15-24(30)27(25)34-2)14-22-21-10-6-7-11-23(21)28-26(22)19-12-13-29(17-19)35(31,32)20-8-4-3-5-9-20/h3-13,15-17,28,30H,14H2,1-2H3
AuxInfo	1/0/N:25,26,1,4,5,2,3,8,9,6,7,10,13,27,11,12,14,17,16,23,15,18,19,20,21,24,22,28,29,32,30,31,33,34,35/E:(4,5)(8,9)(31,32)/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;;d6;s10d14;d11s12;s15;d7s15;s11;d12;d20s21;d8s9;s16d18;;;s17s18;s19s24;s13s14;;;s20;s21s25;s22s26;s23s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;/rC:9.0798,-2.3455,0;;0,1.0058,0;8.1685,-2.7575,0;9.1844,-1.351,0;.868,-.4978,0;.868,1.5138,0;7.3537,-2.1689,0;8.3695,-.7624,0;4.8734,1.3133,0;2.6404,-2.9558,0;4.2905,-2.4198,0;5.824,1.003,0;4.8736,-.3086,0;1.736,-.0012,0;4.2858,.5024,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;2.951,-3.9119,0;4.6011,-3.3758,0;3.9329,-4.1267,0;7.45,-1.1684,0;3.2858,.5023,0;5.8916,-4.531,0;3.5727,-5.8209,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8287,.0027,0;6.0539,-1.3935,0;7.2249,.2278,0;2.2796,-4.653,0;5.5798,-3.5809,0;4.2419,-5.0777,0;6.6394,-.5829,0;9.4851,-2.6383,0;-.4327,-.2506,0;-.4337,1.2545,0;8.1184,-3.2549,0;9.6409,-1.147,0;.8677,-.9978,0;.868,2.0138,0;6.8981,-2.3749,0;8.4219,-.2652,0;4.719,1.7889,0;2.1515,-2.8511,0;4.6246,-2.0477,0;6.228,1.2976,0;4.719,-.7841,0;5.4165,-4.6869,0;6.3667,-4.3751,0;6.0475,-5.0061,0;3.2011,-5.4863,0;3.9443,-6.1554,0;3.2381,-6.1924,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;1.7909,-4.5476,0;
Duplicates	CHEMBL5199785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199785.sdf