CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187359_p7 (2529262)

Formula C₂₆H₃₀N₃O₄S

MW 480.6

InChIKey GYXDLBIGSQTSGV-GPIMMJAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.32

logP 5.0062

PSA 88.53

MR 141.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.71877

PM7_Total_Energy_ev -5507.89377

PM7_Electronic_Energy_ev -53591.54138

PM7_Dipole_Debye 10.25751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.161

PM7_LUMO_Energy_ev -4.009

PM7_COSMO_Area_square_ang 430.49

PM7_COSMO_Volue_cubic_ang 587.81

PM7_Electron_Affinity_ev 4.009

PM7_Ionization_Energy_ev 12.161

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -8.085

PM7_Electronigativity_ev 8.085

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 8.018550662414132

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

SMILES c1cc(cc(c1)C)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)C

InChI 1/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3/p+1/fC26H30N3O4S/h28H/q+1

InChI_3D 1S/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3/p+1

AuxInfo 1/1/N:24,25,1,3,2,4,5,6,7,8,9,10,11,22,23,20,21,12,26,15,14,13,16,17,18,19,29,28,27,30,31,32,33,34/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;;s2d12;s4d5;d3s12;s6d7;s8d9;s10d11;s13;;;s20;s21;s15;;s14;s19s20s21;s22s23s26;s16;d19;;;s17s25;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s28;/rC:-2.3831,-2.3701,0;-1.5149,-1.8738,0;-2.3846,-3.3753,0;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-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;-1.5178,-3.8842,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.6466,8.3725,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5193,-4.8842,0;-.6379,11.3789,0;-.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;-2.9868,7.4321,0;-2.8154,-2.1188,0;-1.5142,-1.3738,0;-2.8187,-3.6234,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-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;-1.0193,-4.885,0;-2.0193,-4.8835,0;-1.52,-5.3842,0;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;

Duplicates CHEMBL5187359_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p7.sdf

Formula	C₂₆H₃₀N₃O₄S
MW	480.6
InChIKey	GYXDLBIGSQTSGV-GPIMMJAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.32
logP	5.0062
PSA	88.53
MR	141.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.71877
PM7_Total_Energy_ev	-5507.89377
PM7_Electronic_Energy_ev	-53591.54138
PM7_Dipole_Debye	10.25751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.161
PM7_LUMO_Energy_ev	-4.009
PM7_COSMO_Area_square_ang	430.49
PM7_COSMO_Volue_cubic_ang	587.81
PM7_Electron_Affinity_ev	4.009
PM7_Ionization_Energy_ev	12.161
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-8.085
PM7_Electronigativity_ev	8.085
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	8.018550662414132
OPENEYE_Name	4-methoxy-~{N}-[4-[[4-(3-methylbenzoyl)piperazin-1-ium-1-yl]methyl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)C)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)C
InChI	1/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3/p+1/fC26H30N3O4S/h28H/q+1
InChI_3D	1S/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3/p+1
AuxInfo	1/1/N:24,25,1,3,2,4,5,6,7,8,9,10,11,22,23,20,21,12,26,15,14,13,16,17,18,19,29,28,27,30,31,32,33,34/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;;s2d12;s4d5;d3s12;s6d7;s8d9;s10d11;s13;;;s20;s21;s15;;s14;s19s20s21;s22s23s26;s16;d19;;;s17s25;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s28;/rC:-2.3831,-2.3701,0;-1.5149,-1.8738,0;-2.3846,-3.3753,0;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-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;-1.5178,-3.8842,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.6466,8.3725,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5193,-4.8842,0;-.6379,11.3789,0;-.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;-2.9868,7.4321,0;-2.8154,-2.1188,0;-1.5142,-1.3738,0;-2.8187,-3.6234,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-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;-1.0193,-4.885,0;-2.0193,-4.8835,0;-1.52,-5.3842,0;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;
Duplicates	CHEMBL5187359_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p7.sdf