CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195923_p7 (2538670)

Formula C₂₈H₃₀N₃O₄S

MW 504.62

InChIKey GIRBOLRGUDNLNV-LEBKAIAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 5.6727

PSA 92.44

MR 149.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.99308

PM7_Total_Energy_ev -5752.92941

PM7_Electronic_Energy_ev -54202.45029

PM7_Dipole_Debye 10.67437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 481.94

PM7_COSMO_Volue_cubic_ang 614.82

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 6.81

PM7_Global_Hardness_ev 3.405

PM7_Global_Softness_ev 0.2936857562408223

PM7_Chemical_Potential_ev -7.539

PM7_Electronigativity_ev 7.539

PM7_Back_Donation_Energy_ev -0.85125

PM7_Electrophilicity_ev 8.34603832599119

OPENEYE_Name ~{N}-[4-[[4-[2-(benzofuran-3-yl)acetyl]piperazin-1-ium-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide

SMILES c1ccc2c(c1)c(co2)CC(=O)N3CC[NH+](CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)Cc1coc2c1cccc2

InChI 1/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3/p+1/fC28H30N3O4S/h30H/q+1

InChI_3D 1S/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3/p+1

AuxInfo 1/1/N:26,1,2,3,10,6,7,4,5,8,9,11,12,24,25,22,23,27,28,13,15,16,17,18,20,14,19,21,31,30,29,32,33,34,35,36/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(33,34)/F:m/E:m/CRV:36.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d6;s7;;d3;s6d7;s4d5;d13s14;s8d9;d10s14;s11d12;;;;s22;s23;s15;s17s21;s16;s21s22s23;s24s25s28;s18;d21;;;s13s19;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s30;/rC:-.6101,-5.1975,0;-1.5939,-5.4067,0;-.3037,-4.2449,0;3.6231,3.4374,0;2.2962,4.5552,0;8.6724,6.7291,0;8.3679,5.0211,0;4.2707,4.2062,0;2.9438,5.324,0;-2.2713,-4.6633,0;7.6828,6.9056,0;7.3783,5.1975,0;-1.7847,-2.088,0;-.97,-3.4992,0;9.0099,5.7878,0;2.6391,3.6158,0;-.8647,-2.4976,0;3.9343,5.1534,0;-1.9549,-3.7086,0;7.0307,6.1407,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;9.9944,5.6122,0;.0014,-1.9976,0;1.9949,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.0618,6.4918,0;1.7334,-1.9976,0;6.2218,7.3007,0;5.8707,5.3318,0;-2.4584,-2.8364,0;6.0463,6.3162,0;-.275,-5.5686,0;-1.747,-5.8826,0;.1854,-4.1412,0;3.7925,2.967,0;1.8038,4.6423,0;8.9951,7.1111,0;8.5387,4.5512,0;4.7627,4.117,0;2.7723,5.7937,0;-2.7604,-4.7673,0;7.5141,7.3763,0;7.0573,4.8142,0;-1.8888,-1.5989,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.9066,5.12,0;10.0822,6.1045,0;10.4866,5.5245,0;-.2486,-1.5646,0;.2514,-2.4306,0;2.3773,2.5289,0;1.6125,3.1731,0;4.8917,6.962,0;.5453,1.895,0;

Duplicates CHEMBL5195923_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p7.sdf

Formula	C₂₈H₃₀N₃O₄S
MW	504.62
InChIKey	GIRBOLRGUDNLNV-LEBKAIAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	5.6727
PSA	92.44
MR	149.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.99308
PM7_Total_Energy_ev	-5752.92941
PM7_Electronic_Energy_ev	-54202.45029
PM7_Dipole_Debye	10.67437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	481.94
PM7_COSMO_Volue_cubic_ang	614.82
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	6.81
PM7_Global_Hardness_ev	3.405
PM7_Global_Softness_ev	0.2936857562408223
PM7_Chemical_Potential_ev	-7.539
PM7_Electronigativity_ev	7.539
PM7_Back_Donation_Energy_ev	-0.85125
PM7_Electrophilicity_ev	8.34603832599119
OPENEYE_Name	~{N}-[4-[[4-[2-(benzofuran-3-yl)acetyl]piperazin-1-ium-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide
SMILES	c1ccc2c(c1)c(co2)CC(=O)N3CC[NH+](CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)Cc1coc2c1cccc2
InChI	1/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3/p+1/fC28H30N3O4S/h30H/q+1
InChI_3D	1S/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3/p+1
AuxInfo	1/1/N:26,1,2,3,10,6,7,4,5,8,9,11,12,24,25,22,23,27,28,13,15,16,17,18,20,14,19,21,31,30,29,32,33,34,35,36/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(33,34)/F:m/E:m/CRV:36.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d6;s7;;d3;s6d7;s4d5;d13s14;s8d9;d10s14;s11d12;;;;s22;s23;s15;s17s21;s16;s21s22s23;s24s25s28;s18;d21;;;s13s19;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s30;/rC:-.6101,-5.1975,0;-1.5939,-5.4067,0;-.3037,-4.2449,0;3.6231,3.4374,0;2.2962,4.5552,0;8.6724,6.7291,0;8.3679,5.0211,0;4.2707,4.2062,0;2.9438,5.324,0;-2.2713,-4.6633,0;7.6828,6.9056,0;7.3783,5.1975,0;-1.7847,-2.088,0;-.97,-3.4992,0;9.0099,5.7878,0;2.6391,3.6158,0;-.8647,-2.4976,0;3.9343,5.1534,0;-1.9549,-3.7086,0;7.0307,6.1407,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;9.9944,5.6122,0;.0014,-1.9976,0;1.9949,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.0618,6.4918,0;1.7334,-1.9976,0;6.2218,7.3007,0;5.8707,5.3318,0;-2.4584,-2.8364,0;6.0463,6.3162,0;-.275,-5.5686,0;-1.747,-5.8826,0;.1854,-4.1412,0;3.7925,2.967,0;1.8038,4.6423,0;8.9951,7.1111,0;8.5387,4.5512,0;4.7627,4.117,0;2.7723,5.7937,0;-2.7604,-4.7673,0;7.5141,7.3763,0;7.0573,4.8142,0;-1.8888,-1.5989,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.9066,5.12,0;10.0822,6.1045,0;10.4866,5.5245,0;-.2486,-1.5646,0;.2514,-2.4306,0;2.3773,2.5289,0;1.6125,3.1731,0;4.8917,6.962,0;.5453,1.895,0;
Duplicates	CHEMBL5195923_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p7.sdf