CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185578_p7 (2527371)

Formula C₂₆H₂₉ClN₃O₅S

MW 531.05

InChIKey LBGOIBYNVKCMIN-FGBHXFDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 5.3598

PSA 97.76

MR 147.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.05236

PM7_Total_Energy_ev -6056.08881

PM7_Electronic_Energy_ev -58728.77798

PM7_Dipole_Debye 10.96857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.634

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 464

PM7_COSMO_Volue_cubic_ang 619.87

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 11.634

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -7.825

PM7_Electronigativity_ev 7.825

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 8.03762470464689

OPENEYE_Name ~{N}-[4-[[4-(3-chloro-4-methoxy-benzoyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide

SMILES c1cc(c(cc1C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC)Cl)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC

InChI 1/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3/p+1/fC26H29ClN3O5S/h29H/q+1

InChI_3D 1S/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3/p+1

AuxInfo 1/1/N:24,25,2,3,1,4,5,7,8,9,10,6,22,23,20,21,11,26,13,12,14,15,17,18,16,19,36,29,28,27,30,31,32,33,34,35/E:(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)(32,33)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;;;s20;s21;;;s13;s19s20s21;s22s23s26;s14;d19;;;s15s24;s16s25;s17s29d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s28;/rC:-1.5149,-1.8738,0;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.3831,-2.3701,0;-2.9476,10.0903,0;-1.3161,9.5,0;-3.2896,9.145,0;-1.6581,8.5548,0;-.6496,-3.3778,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.3846,-3.3753,0;-2.6466,8.3725,0;-1.5178,-3.8842,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6379,11.3789,0;-4.1166,-3.3677,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-1.6224,11.2033,0;-3.2528,-3.8715,0;-2.9868,7.4321,0;-1.5193,-4.8842,0;-1.5142,-1.3738,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-2.8154,-2.1188,0;-3.2692,10.4731,0;-.824,9.5885,0;-3.7821,9.0587,0;-1.3348,8.1733,0;-.2162,-3.6271,0;-.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;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;-3.8647,-2.9357,0;-4.3685,-3.7996,0;-4.5485,-3.1158,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;

Duplicates CHEMBL5185578_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p7.sdf

Formula	C₂₆H₂₉ClN₃O₅S
MW	531.05
InChIKey	LBGOIBYNVKCMIN-FGBHXFDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	5.3598
PSA	97.76
MR	147.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.05236
PM7_Total_Energy_ev	-6056.08881
PM7_Electronic_Energy_ev	-58728.77798
PM7_Dipole_Debye	10.96857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.634
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	464
PM7_COSMO_Volue_cubic_ang	619.87
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	11.634
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-7.825
PM7_Electronigativity_ev	7.825
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	8.03762470464689
OPENEYE_Name	~{N}-[4-[[4-(3-chloro-4-methoxy-benzoyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(c(cc1C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC)Cl)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC
InChI	1/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3/p+1/fC26H29ClN3O5S/h29H/q+1
InChI_3D	1S/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3/p+1
AuxInfo	1/1/N:24,25,2,3,1,4,5,7,8,9,10,6,22,23,20,21,11,26,13,12,14,15,17,18,16,19,36,29,28,27,30,31,32,33,34,35/E:(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)(32,33)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;;;s20;s21;;;s13;s19s20s21;s22s23s26;s14;d19;;;s15s24;s16s25;s17s29d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s28;/rC:-1.5149,-1.8738,0;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.3831,-2.3701,0;-2.9476,10.0903,0;-1.3161,9.5,0;-3.2896,9.145,0;-1.6581,8.5548,0;-.6496,-3.3778,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.3846,-3.3753,0;-2.6466,8.3725,0;-1.5178,-3.8842,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6379,11.3789,0;-4.1166,-3.3677,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-1.6224,11.2033,0;-3.2528,-3.8715,0;-2.9868,7.4321,0;-1.5193,-4.8842,0;-1.5142,-1.3738,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-2.8154,-2.1188,0;-3.2692,10.4731,0;-.824,9.5885,0;-3.7821,9.0587,0;-1.3348,8.1733,0;-.2162,-3.6271,0;-.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;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;-3.8647,-2.9357,0;-4.3685,-3.7996,0;-4.5485,-3.1158,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;
Duplicates	CHEMBL5185578_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p7.sdf