CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198230 (2541153)

Formula C₂₉H₃₃N₃O₁₀S₂

MW 647.71

InChIKey YMBULDUJGHDLRD-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.37

logP 5.4805

PSA 187.82

MR 166.063

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.37357

PM7_Total_Energy_ev -7871.37501

PM7_Electronic_Energy_ev -86335.60098

PM7_Dipole_Debye 1.79328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.051

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 520.11

PM7_COSMO_Volue_cubic_ang 732.84

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.051

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.264

PM7_Electronigativity_ev 4.264

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.4005407974650117

OPENEYE_Name 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(4-methoxyphenyl)sulfonyl-3-(1-piperidyl)anilino]acetic acid

SMILES c1cc(c(cc1N(CC(=O)O)S(=O)(=O)c2ccc(cc2)OC)N3CCCCC3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)N1CCCCC1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O

InChI 1/C29H33N3O10S2/c1-41-22-7-11-24(12-8-22)43(37,38)31(19-28(33)34)21-6-15-26(27(18-21)30-16-4-3-5-17-30)32(20-29(35)36)44(39,40)25-13-9-23(42-2)10-14-25/h6-15,18H,3-5,16-17,19-20H2,1-2H3,(H,33,34)(H,35,36)/f/h33,35H

InChI_3D 1S/C29H33N3O10S2/c1-41-22-7-11-24(12-8-22)43(37,38)31(19-28(33)34)21-6-15-26(27(18-21)30-16-4-3-5-17-30)32(20-29(35)36)44(39,40)25-13-9-23(42-2)10-14-25/h6-15,18H,3-5,16-17,19-20H2,1-2H3,(H,33,34)(H,35,36)

AuxInfo 1/1/N:26,27,21,22,23,1,3,4,5,6,7,8,9,10,2,24,25,11,28,29,13,15,16,17,18,14,12,19,20,30,31,32,33,39,34,40,35,36,37,38,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)(33,34)(35,36)(37,38)(39,40)/F:26,27,21,22,23,1,3,4,5,6,7,8,9,10,2,24,25,11,28,29,13,15,16,17,18,14,12,19,20,30,31,32,39,33,40,34,35,36,37,38,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)(37,38)(39,40)/CRV:43.6,44.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s11;s1d11;s2d12;s3d4;s5d6;s7d8;s9d10;;;;s21;s21;s22;s23;;;s19;s20;s12s24s25;s13s28;s14s29;d19;d20;;;;;s19;s20;s15s26;s16s27;s17s31d35d36;s18s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s39;s40;/rC:.0089,5.7655,0;-.8631,5.2655,0;5.2126,4.7425,0;4.3407,3.2425,0;-4.3406,6.2784,0;-5.2125,4.7784,0;4.3435,5.2476,0;3.4716,3.7477,0;-3.4715,5.7732,0;-4.3434,4.2732,0;.872,4.2604,0;0,3.7604,0;.8721,5.2605,0;-.872,4.2604,0;5.2067,3.7425,0;-5.2066,5.7784,0;3.4686,4.7528,0;-3.4685,4.7681,0;1.7455,7.7579,0;-.7424,2.76,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0683,2.2399,0;-6.9387,5.7835,0;1.7425,6.7579,0;-1.7424,2.763,0;0,2.0104,0;1.7396,5.7579,0;-1.7395,3.763,0;2.613,8.2553,0;-.2399,3.6246,0;2.1015,4.3908,0;3.1067,6.1199,0;-2.1014,5.1301,0;-3.1066,3.401,0;.8809,8.2604,0;-.245,1.8925,0;6.0713,3.2399,0;-6.0712,6.281,0;2.6041,5.2553,0;-2.604,4.2655,0;.0111,6.2655,0;-1.2946,5.5181,0;5.6467,4.9906,0;4.3399,2.7425,0;-4.3398,6.7784,0;-5.6466,4.5303,0;4.3465,5.7476,0;3.0386,3.4977,0;-3.0385,6.0232,0;-4.3464,3.7732,0;1.3046,4.0098,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.5683,2.2414,0;6.5683,2.2384,0;6.0668,1.7399,0;-6.69,5.3498,0;-7.1874,6.2173,0;-7.3724,5.5348,0;2.2425,6.7564,0;1.2425,6.7594,0;-2.2424,2.7644,0;-1.7439,2.263,0;.8824,8.7604,0;.255,1.891,0;

Duplicates CHEMBL5198230

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198230.sdf

Formula	C₂₉H₃₃N₃O₁₀S₂
MW	647.71
InChIKey	YMBULDUJGHDLRD-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.37
logP	5.4805
PSA	187.82
MR	166.063
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.37357
PM7_Total_Energy_ev	-7871.37501
PM7_Electronic_Energy_ev	-86335.60098
PM7_Dipole_Debye	1.79328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.051
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	520.11
PM7_COSMO_Volue_cubic_ang	732.84
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.051
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.264
PM7_Electronigativity_ev	4.264
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.4005407974650117
OPENEYE_Name	2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(4-methoxyphenyl)sulfonyl-3-(1-piperidyl)anilino]acetic acid
SMILES	c1cc(c(cc1N(CC(=O)O)S(=O)(=O)c2ccc(cc2)OC)N3CCCCC3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)N1CCCCC1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O
InChI	1/C29H33N3O10S2/c1-41-22-7-11-24(12-8-22)43(37,38)31(19-28(33)34)21-6-15-26(27(18-21)30-16-4-3-5-17-30)32(20-29(35)36)44(39,40)25-13-9-23(42-2)10-14-25/h6-15,18H,3-5,16-17,19-20H2,1-2H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C29H33N3O10S2/c1-41-22-7-11-24(12-8-22)43(37,38)31(19-28(33)34)21-6-15-26(27(18-21)30-16-4-3-5-17-30)32(20-29(35)36)44(39,40)25-13-9-23(42-2)10-14-25/h6-15,18H,3-5,16-17,19-20H2,1-2H3,(H,33,34)(H,35,36)
AuxInfo	1/1/N:26,27,21,22,23,1,3,4,5,6,7,8,9,10,2,24,25,11,28,29,13,15,16,17,18,14,12,19,20,30,31,32,33,39,34,40,35,36,37,38,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)(33,34)(35,36)(37,38)(39,40)/F:26,27,21,22,23,1,3,4,5,6,7,8,9,10,2,24,25,11,28,29,13,15,16,17,18,14,12,19,20,30,31,32,39,33,40,34,35,36,37,38,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)(37,38)(39,40)/CRV:43.6,44.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s11;s1d11;s2d12;s3d4;s5d6;s7d8;s9d10;;;;s21;s21;s22;s23;;;s19;s20;s12s24s25;s13s28;s14s29;d19;d20;;;;;s19;s20;s15s26;s16s27;s17s31d35d36;s18s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s39;s40;/rC:.0089,5.7655,0;-.8631,5.2655,0;5.2126,4.7425,0;4.3407,3.2425,0;-4.3406,6.2784,0;-5.2125,4.7784,0;4.3435,5.2476,0;3.4716,3.7477,0;-3.4715,5.7732,0;-4.3434,4.2732,0;.872,4.2604,0;0,3.7604,0;.8721,5.2605,0;-.872,4.2604,0;5.2067,3.7425,0;-5.2066,5.7784,0;3.4686,4.7528,0;-3.4685,4.7681,0;1.7455,7.7579,0;-.7424,2.76,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0683,2.2399,0;-6.9387,5.7835,0;1.7425,6.7579,0;-1.7424,2.763,0;0,2.0104,0;1.7396,5.7579,0;-1.7395,3.763,0;2.613,8.2553,0;-.2399,3.6246,0;2.1015,4.3908,0;3.1067,6.1199,0;-2.1014,5.1301,0;-3.1066,3.401,0;.8809,8.2604,0;-.245,1.8925,0;6.0713,3.2399,0;-6.0712,6.281,0;2.6041,5.2553,0;-2.604,4.2655,0;.0111,6.2655,0;-1.2946,5.5181,0;5.6467,4.9906,0;4.3399,2.7425,0;-4.3398,6.7784,0;-5.6466,4.5303,0;4.3465,5.7476,0;3.0386,3.4977,0;-3.0385,6.0232,0;-4.3464,3.7732,0;1.3046,4.0098,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.5683,2.2414,0;6.5683,2.2384,0;6.0668,1.7399,0;-6.69,5.3498,0;-7.1874,6.2173,0;-7.3724,5.5348,0;2.2425,6.7564,0;1.2425,6.7594,0;-2.2424,2.7644,0;-1.7439,2.263,0;.8824,8.7604,0;.255,1.891,0;
Duplicates	CHEMBL5198230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198230.sdf