CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198680_p7 (2541603)

Formula C₂₇H₂₉ClN₃O₃S

MW 511.06

InChIKey JNLXRTSCRCWKAN-COZRKIEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.21

logP 5.897

PSA 79.3

MR 147.412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.42112

PM7_Total_Energy_ev -5589.31163

PM7_Electronic_Energy_ev -57468.45638

PM7_Dipole_Debye 18.97353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.902

PM7_LUMO_Energy_ev -3.809

PM7_COSMO_Area_square_ang 415.95

PM7_COSMO_Volue_cubic_ang 611.64

PM7_Electron_Affinity_ev 3.809

PM7_Ionization_Energy_ev 11.902

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -7.8555

PM7_Electronigativity_ev 7.8555

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 7.624969757815396

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

SMILES c1cc(cc(c1)Cl)C(=O)N2CC3C[NH+](CC3C2)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[N@@H+]1C[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/p+1/fC27H29ClN3O3S/h30H/q+1

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/p+1/t22-,23+

AuxInfo 1/1/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)/F:m/E:m/CRV:35.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-3.3547,2.4148,0;-2.8596,1.5459,0;4.931,2.7878,0;6.0855,1.4927,0;8.0803,7.9272,0;6.3814,7.575,0;5.6814,3.4567,0;6.8358,2.1615,0;8.2844,6.9429,0;6.5855,6.5907,0;-2.8446,3.2809,0;-1.3496,2.4005,0;-1.8596,1.5344,0;7.1299,8.2383,0;5.1369,1.8092,0;6.6376,3.1469,0;7.538,6.2697,0;-1.8394,3.2782,0;-.9999,.0101,0;.5797,-.8148,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;6.9269,9.2174,0;4.3904,1.1438,0;;3.084,-.0206,0;7.944,4.3114,0;-1.5086,-.8509,0;8.7202,5.4935,0;6.7618,5.0875,0;7.741,5.2905,0;-1.332,4.1399,0;-3.8546,2.4184,0;-3.1133,1.115,0;4.456,2.944,0;6.1863,1.0029,0;8.4531,8.2605,0;5.9069,7.7326,0;5.5785,3.946,0;7.3101,2.0032,0;8.7596,6.7875,0;6.2113,6.2592,0;-3.0921,3.7154,0;-.8496,2.3947,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.2937,1.2529,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;6.4373,9.1159,0;7.4165,9.3189,0;6.8254,9.707,0;4.7231,.7706,0;4.0577,1.5171,0;8.4187,4.1545,0;3.4539,-.357,0;

Duplicates CHEMBL5198680_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p7.sdf

Formula	C₂₇H₂₉ClN₃O₃S
MW	511.06
InChIKey	JNLXRTSCRCWKAN-COZRKIEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.21
logP	5.897
PSA	79.3
MR	147.412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.42112
PM7_Total_Energy_ev	-5589.31163
PM7_Electronic_Energy_ev	-57468.45638
PM7_Dipole_Debye	18.97353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.902
PM7_LUMO_Energy_ev	-3.809
PM7_COSMO_Area_square_ang	415.95
PM7_COSMO_Volue_cubic_ang	611.64
PM7_Electron_Affinity_ev	3.809
PM7_Ionization_Energy_ev	11.902
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-7.8555
PM7_Electronigativity_ev	7.8555
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	7.624969757815396
OPENEYE_Name	~{N}-[4-[[(3~{a}~{S},6~{a}~{R})-5-(3-chlorobenzoyl)-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-2-ium-2-yl]methyl]phenyl]-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC3C[NH+](CC3C2)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[N@@H+]1C[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/p+1/fC27H29ClN3O3S/h30H/q+1
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/p+1/t22-,23+
AuxInfo	1/1/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)/F:m/E:m/CRV:35.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-3.3547,2.4148,0;-2.8596,1.5459,0;4.931,2.7878,0;6.0855,1.4927,0;8.0803,7.9272,0;6.3814,7.575,0;5.6814,3.4567,0;6.8358,2.1615,0;8.2844,6.9429,0;6.5855,6.5907,0;-2.8446,3.2809,0;-1.3496,2.4005,0;-1.8596,1.5344,0;7.1299,8.2383,0;5.1369,1.8092,0;6.6376,3.1469,0;7.538,6.2697,0;-1.8394,3.2782,0;-.9999,.0101,0;.5797,-.8148,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;6.9269,9.2174,0;4.3904,1.1438,0;;3.084,-.0206,0;7.944,4.3114,0;-1.5086,-.8509,0;8.7202,5.4935,0;6.7618,5.0875,0;7.741,5.2905,0;-1.332,4.1399,0;-3.8546,2.4184,0;-3.1133,1.115,0;4.456,2.944,0;6.1863,1.0029,0;8.4531,8.2605,0;5.9069,7.7326,0;5.5785,3.946,0;7.3101,2.0032,0;8.7596,6.7875,0;6.2113,6.2592,0;-3.0921,3.7154,0;-.8496,2.3947,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.2937,1.2529,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;6.4373,9.1159,0;7.4165,9.3189,0;6.8254,9.707,0;4.7231,.7706,0;4.0577,1.5171,0;8.4187,4.1545,0;3.4539,-.357,0;
Duplicates	CHEMBL5198680_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198680_p7.sdf