CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198680_p0 (2541602)

Formula C₂₇H₂₈ClN₃O₃S

MW 510.05

InChIKey JNLXRTSCRCWKAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.21

logP 5.6828

PSA 78.1

MR 146.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.67963

PM7_Total_Energy_ev -5581.90665

PM7_Electronic_Energy_ev -55167.71564

PM7_Dipole_Debye 9.59091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 429.82

PM7_COSMO_Volue_cubic_ang 612.07

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.7734962978320103

OPENEYE_Name ~{N}-[4-[[(3~{a}~{R},6~{a}~{S})-5-(3-chlorobenzoyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]-4-methyl-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CC3CN(CC3C2)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1C[C@@H]2[C@H](C1)CN(C2)C(=O)c1cccc(c1)Cl

InChI 1/C27H28ClN3O3S/c1-19-5-11-26(12-6-19)35(33,34)29-25-9-7-20(8-10-25)14-30-15-22-17-31(18-23(22)16-30)27(32)21-3-2-4-24(28)13-21/h2-13,22-23,29H,14-18H2,1H3

InChI_3D 1S/C27H28ClN3O3S/c1-19-5-11-26(12-6-19)35(33,34)29-25-9-7-20(8-10-25)14-30-15-22-17-31(18-23(22)16-30)27(32)21-3-2-4-24(28)13-21/h2-13,22-23,29H,14-18H2,1H3/t22-,23+

AuxInfo 1/0/N:26,1,2,11,5,6,3,4,7,8,9,10,12,27,22,23,20,21,14,15,13,24,25,18,16,17,19,35,30,29,28,31,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(33,34)/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2d12;s5d6;s3d4;s7d8;s9d10;d11s12;s13;;;;;s20s22;s21s23s24;s14;s15;s19s20s21;s22s23s27;s16;d19;;;s17s30d32d33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s30;/rC:3.3668,-2.3979,0;2.8673,-1.5315,0;-5.5901,-.8217,0;-5.5726,.9132,0;-11.378,-2.5045,0;-9.8842,-3.3871,0;-6.5953,-.8116,0;-6.5778,.9233,0;-10.8666,-1.6391,0;-9.3729,-2.5217,0;2.861,-3.2666,0;1.3616,-2.3937,0;1.8673,-1.525,0;-10.8842,-3.3741,0;-5.0839,.0407,0;-7.0942,.061,0;-9.8615,-1.6433,0;1.8559,-3.2689,0;1,-.005,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-1.5501,-.4949,0;-1.54,.5051,0;-11.3929,-4.2351,0;-4.0839,.0307,0;;-3.084,.0206,0;-8.8441,.0786,0;1.5043,.8585,0;-10.2138,-.2736,0;-8.4919,-1.291,0;-9.3528,-.7823,0;1.3528,-4.1331,0;3.8668,-2.3989,0;3.1189,-1.0994,0;-5.3439,-1.2569,0;-5.3177,1.3433,0;-11.878,-2.5002,0;-9.6392,-3.823,0;-6.8483,-1.2428,0;-6.8221,1.3596,0;-11.1135,-1.2043,0;-8.8729,-2.5282,0;3.1108,-3.6998,0;.8616,-2.3904,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-1.9516,-.1969,0;-1.1367,.2095,0;-10.9624,-4.4894,0;-11.8234,-3.9807,0;-11.6472,-4.6655,0;-4.0789,.5306,0;-4.089,-.4693,0;-9.0897,.5141,0;

Duplicates CHEMBL5198680_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p0.sdf

Formula	C₂₇H₂₈ClN₃O₃S
MW	510.05
InChIKey	JNLXRTSCRCWKAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.21
logP	5.6828
PSA	78.1
MR	146.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.67963
PM7_Total_Energy_ev	-5581.90665
PM7_Electronic_Energy_ev	-55167.71564
PM7_Dipole_Debye	9.59091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	429.82
PM7_COSMO_Volue_cubic_ang	612.07
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.7734962978320103
OPENEYE_Name	~{N}-[4-[[(3~{a}~{R},6~{a}~{S})-5-(3-chlorobenzoyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC3CN(CC3C2)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1C[C@@H]2[C@H](C1)CN(C2)C(=O)c1cccc(c1)Cl
InChI	1/C27H28ClN3O3S/c1-19-5-11-26(12-6-19)35(33,34)29-25-9-7-20(8-10-25)14-30-15-22-17-31(18-23(22)16-30)27(32)21-3-2-4-24(28)13-21/h2-13,22-23,29H,14-18H2,1H3
InChI_3D	1S/C27H28ClN3O3S/c1-19-5-11-26(12-6-19)35(33,34)29-25-9-7-20(8-10-25)14-30-15-22-17-31(18-23(22)16-30)27(32)21-3-2-4-24(28)13-21/h2-13,22-23,29H,14-18H2,1H3/t22-,23+
AuxInfo	1/0/N:26,1,2,11,5,6,3,4,7,8,9,10,12,27,22,23,20,21,14,15,13,24,25,18,16,17,19,35,30,29,28,31,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(33,34)/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2d12;s5d6;s3d4;s7d8;s9d10;d11s12;s13;;;;;s20s22;s21s23s24;s14;s15;s19s20s21;s22s23s27;s16;d19;;;s17s30d32d33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s30;/rC:3.3668,-2.3979,0;2.8673,-1.5315,0;-5.5901,-.8217,0;-5.5726,.9132,0;-11.378,-2.5045,0;-9.8842,-3.3871,0;-6.5953,-.8116,0;-6.5778,.9233,0;-10.8666,-1.6391,0;-9.3729,-2.5217,0;2.861,-3.2666,0;1.3616,-2.3937,0;1.8673,-1.525,0;-10.8842,-3.3741,0;-5.0839,.0407,0;-7.0942,.061,0;-9.8615,-1.6433,0;1.8559,-3.2689,0;1,-.005,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-1.5501,-.4949,0;-1.54,.5051,0;-11.3929,-4.2351,0;-4.0839,.0307,0;;-3.084,.0206,0;-8.8441,.0786,0;1.5043,.8585,0;-10.2138,-.2736,0;-8.4919,-1.291,0;-9.3528,-.7823,0;1.3528,-4.1331,0;3.8668,-2.3989,0;3.1189,-1.0994,0;-5.3439,-1.2569,0;-5.3177,1.3433,0;-11.878,-2.5002,0;-9.6392,-3.823,0;-6.8483,-1.2428,0;-6.8221,1.3596,0;-11.1135,-1.2043,0;-8.8729,-2.5282,0;3.1108,-3.6998,0;.8616,-2.3904,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-1.9516,-.1969,0;-1.1367,.2095,0;-10.9624,-4.4894,0;-11.8234,-3.9807,0;-11.6472,-4.6655,0;-4.0789,.5306,0;-4.089,-.4693,0;-9.0897,.5141,0;
Duplicates	CHEMBL5198680_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p0.sdf