CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188183 (2530136)

Formula C₃₁H₂₈N₄O₇S₂

MW 632.7

InChIKey PBKMKGLHFAGYGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.54

logP 6.88216

PSA 166.79

MR 163.547

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.02533

PM7_Total_Energy_ev -7347.31849

PM7_Electronic_Energy_ev -79931.31993

PM7_Dipole_Debye 8.68462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 511.29

PM7_COSMO_Volue_cubic_ang 747.76

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 3.0147997518180767

OPENEYE_Name ~{N}-[3-benzyloxy-4-[cyanomethyl-(4-methoxyphenyl)sulfonyl-amino]phenyl]-~{N}-(cyanomethyl)-4-methoxy-benzenesulfonamide

SMILES C(#N)CN(c1ccc(c(c1)OCc2ccccc2)N(CC#N)S(=O)(=O)c3ccc(cc3)OC)S(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES N#CCN(S(=O)(=O)c1ccc(cc1)OC)c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC#N

InChI 1/C31H28N4O7S2/c1-40-26-9-13-28(14-10-26)43(36,37)34(20-18-32)25-8-17-30(31(22-25)42-23-24-6-4-3-5-7-24)35(21-19-33)44(38,39)29-15-11-27(41-2)12-16-29/h3-17,22H,20-21,23H2,1-2H3

InChI_3D 1S/C31H28N4O7S2/c1-40-26-9-13-28(14-10-26)43(36,37)34(20-18-32)25-8-17-30(31(22-25)42-23-24-6-4-3-5-7-24)35(21-19-33)44(38,39)29-15-11-27(41-2)12-16-29/h3-17,22H,20-21,23H2,1-2H3

AuxInfo 1/0/N:27,28,3,4,5,6,7,8,10,11,12,13,14,15,16,17,9,1,2,29,30,18,31,19,20,22,23,25,26,21,24,32,33,34,35,36,37,38,39,40,41,42,43,44/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(36,37)(38,39)/CRV:43.6,44.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;;d8;;;;;d10;s11;d12;s13;;d6s7;s8d18;s9;s10d11;s12d13;s18d21;s14d15;s16d17;;;s1;s2;s19;t1;t2;s20s29;s21s30;;;;;s22s27;s23s28;s24s31;s25s34d36d37;s26s35d38d39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:4.1297,1.6428,0;-2.376,5.4001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.5156,0;1.7425,6.0181,0;6.7317,6.1543,0;7.6013,4.653,0;-1.4981,9.9104,0;.2369,9.9053,0;5.8619,5.6504,0;6.7315,4.1491,0;-1.5011,8.9052,0;.2339,8.9001,0;1.7395,4.013,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;7.597,5.653,0;-.6292,10.4054,0;.866,4.5104,0;5.8574,4.6453,0;-.6351,8.395,0;9.329,5.6555,0;-1.4908,11.9079,0;4.1282,2.6428,0;-1.5085,5.8976,0;0,3.0104,0;4.1311,.6428,0;-3.2435,4.9027,0;4.1268,3.6428,0;-.641,6.395,0;4.4908,5.0093,0;5.4934,3.2787,0;.3619,7.392,0;-1.638,7.3979,0;8.4623,6.1543,0;-.6262,11.4054,0;0,4.0104,0;4.9921,4.144,0;-.638,7.395,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,5.7656,0;1.7432,6.5181,0;6.7317,6.6543,0;8.0351,4.4042,0;-1.93,10.1623,0;.6703,10.1547,0;5.4292,5.9011,0;6.7337,3.6491,0;-1.9356,8.6578,0;.6669,8.6501,0;1.7409,3.513,0;9.0797,5.2221,0;9.5784,6.0889,0;9.7624,5.4061,0;-1.742,11.4757,0;-1.2395,12.3402,0;-1.923,12.1592,0;4.6282,2.6435,0;3.6282,2.642,0;-1.7572,6.3313,0;-1.2598,5.4638,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL5188183

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188183.sdf

Formula	C₃₁H₂₈N₄O₇S₂
MW	632.7
InChIKey	PBKMKGLHFAGYGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.54
logP	6.88216
PSA	166.79
MR	163.547
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.02533
PM7_Total_Energy_ev	-7347.31849
PM7_Electronic_Energy_ev	-79931.31993
PM7_Dipole_Debye	8.68462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	511.29
PM7_COSMO_Volue_cubic_ang	747.76
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	3.0147997518180767
OPENEYE_Name	~{N}-[3-benzyloxy-4-[cyanomethyl-(4-methoxyphenyl)sulfonyl-amino]phenyl]-~{N}-(cyanomethyl)-4-methoxy-benzenesulfonamide
SMILES	C(#N)CN(c1ccc(c(c1)OCc2ccccc2)N(CC#N)S(=O)(=O)c3ccc(cc3)OC)S(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	N#CCN(S(=O)(=O)c1ccc(cc1)OC)c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC#N
InChI	1/C31H28N4O7S2/c1-40-26-9-13-28(14-10-26)43(36,37)34(20-18-32)25-8-17-30(31(22-25)42-23-24-6-4-3-5-7-24)35(21-19-33)44(38,39)29-15-11-27(41-2)12-16-29/h3-17,22H,20-21,23H2,1-2H3
InChI_3D	1S/C31H28N4O7S2/c1-40-26-9-13-28(14-10-26)43(36,37)34(20-18-32)25-8-17-30(31(22-25)42-23-24-6-4-3-5-7-24)35(21-19-33)44(38,39)29-15-11-27(41-2)12-16-29/h3-17,22H,20-21,23H2,1-2H3
AuxInfo	1/0/N:27,28,3,4,5,6,7,8,10,11,12,13,14,15,16,17,9,1,2,29,30,18,31,19,20,22,23,25,26,21,24,32,33,34,35,36,37,38,39,40,41,42,43,44/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(36,37)(38,39)/CRV:43.6,44.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;;d8;;;;;d10;s11;d12;s13;;d6s7;s8d18;s9;s10d11;s12d13;s18d21;s14d15;s16d17;;;s1;s2;s19;t1;t2;s20s29;s21s30;;;;;s22s27;s23s28;s24s31;s25s34d36d37;s26s35d38d39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:4.1297,1.6428,0;-2.376,5.4001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.5156,0;1.7425,6.0181,0;6.7317,6.1543,0;7.6013,4.653,0;-1.4981,9.9104,0;.2369,9.9053,0;5.8619,5.6504,0;6.7315,4.1491,0;-1.5011,8.9052,0;.2339,8.9001,0;1.7395,4.013,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;7.597,5.653,0;-.6292,10.4054,0;.866,4.5104,0;5.8574,4.6453,0;-.6351,8.395,0;9.329,5.6555,0;-1.4908,11.9079,0;4.1282,2.6428,0;-1.5085,5.8976,0;0,3.0104,0;4.1311,.6428,0;-3.2435,4.9027,0;4.1268,3.6428,0;-.641,6.395,0;4.4908,5.0093,0;5.4934,3.2787,0;.3619,7.392,0;-1.638,7.3979,0;8.4623,6.1543,0;-.6262,11.4054,0;0,4.0104,0;4.9921,4.144,0;-.638,7.395,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,5.7656,0;1.7432,6.5181,0;6.7317,6.6543,0;8.0351,4.4042,0;-1.93,10.1623,0;.6703,10.1547,0;5.4292,5.9011,0;6.7337,3.6491,0;-1.9356,8.6578,0;.6669,8.6501,0;1.7409,3.513,0;9.0797,5.2221,0;9.5784,6.0889,0;9.7624,5.4061,0;-1.742,11.4757,0;-1.2395,12.3402,0;-1.923,12.1592,0;4.6282,2.6435,0;3.6282,2.642,0;-1.7572,6.3313,0;-1.2598,5.4638,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL5188183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188183.sdf