CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199577_t0 (2542554)

Formula C₂₈H₂₆N₄O₆S₂

MW 578.66

InChIKey FLRYAQUEAHDTTG-WUSLAWIHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.13

logP 6.3122

PSA 174.82

MR 155.427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.64584

PM7_Total_Energy_ev -6658.83113

PM7_Electronic_Energy_ev -68434.80901

PM7_Dipole_Debye 3.70121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -2.061

PM7_COSMO_Area_square_ang 459.61

PM7_COSMO_Volue_cubic_ang 641.95

PM7_Electron_Affinity_ev 2.061

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -5.672

PM7_Electronigativity_ev 5.672

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 4.454664081971753

OPENEYE_Name 2-oxo-~{N}-[6-[(2-oxo-1~{H}-benzo[cd]indol-6-yl)sulfonylamino]hexyl]-1~{H}-benzo[cd]indole-6-sulfonamide

SMILES c1cc2c3c(c1)C(=O)Nc3ccc2S(=O)(=O)NCCCCCCNS(=O)(=O)c4ccc5c6c4cccc6C(=O)N5

Canonical_SMILES O=c1[nH]c2c3c1cccc3c(cc2)S(=O)(=O)NCCCCCCNS(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2

InChI 1/C28H26N4O6S2/c33-27-19-9-5-7-17-23(13-11-21(31-27)25(17)19)39(35,36)29-15-3-1-2-4-16-30-40(37,38)24-14-12-22-26-18(24)8-6-10-20(26)28(34)32-22/h5-14,29-30H,1-4,15-16H2,(H,31,33)(H,32,34)/f/h31-32H

InChI_3D 1S/C28H26N4O6S2/c33-27-19-9-5-7-17-23(13-11-21(31-27)25(17)19)39(35,36)29-15-3-1-2-4-16-30-40(37,38)24-14-12-22-26-18(24)8-6-10-20(26)28(34)32-22/h5-14,29-30H,1-4,15-16H2,(H,31,33)(H,32,34)

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,11,12,15,16,17,18,19,20,13,14,21,22,31,32,29,30,33,34,35,36,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)/gE:(1,2)/F:m/E:m/CRV:39.6,40.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;s11;s12;d5s13;d6s14;s7d13;s8d14;s9d11;s10d12;s15;s16;;s23;s23;s24;s25;s26;s17s21;s18s22;s27;s28;d21;d22;;;;;s19s31d35d36;s20s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;/rC:;-.9049,-9.9764,0;.8707,-.4993,0;-1.7756,-9.4771,0;0,1.0089,0;-.9049,-10.9853,0;3.4848,1.0014,0;-4.3897,-10.9778,0;3.4805,-.0074,0;-4.3854,-9.969,0;1.7371,0,0;-2.642,-9.9764,0;1.7393,1.0052,0;-2.6442,-10.9816,0;.8707,1.5184,0;-1.7756,-11.4948,0;2.6132,1.498,0;-3.5181,-11.4744,0;2.6039,-.5053,0;-3.5088,-9.4711,0;.8761,2.5245,0;-1.781,-12.5009,0;-.018,-4.7406,0;-.8868,-5.2358,0;.8508,-4.2455,0;-1.7557,-5.7309,0;1.7196,-3.7504,0;-2.6245,-6.226,0;2.6262,2.5061,0;-3.5311,-12.4825,0;2.5884,-3.2553,0;-3.4933,-6.7211,0;.1746,3.2372,0;-1.0795,-13.2136,0;3.5941,-2.2609,0;1.5941,-2.2497,0;-4.4989,-7.7155,0;-2.4989,-7.7267,0;2.5941,-2.2553,0;-3.4989,-7.7211,0;-.4326,-.2506,0;-.4722,-9.7258,0;.8712,-.9993,0;-1.7761,-8.9771,0;-.4337,1.2576,0;-.4711,-11.234,0;3.9176,1.2517,0;-4.8225,-11.2281,0;3.9121,-.2598,0;-4.8169,-9.7166,0;-.2656,-4.3062,0;.2295,-5.175,0;-.6393,-5.6702,0;-1.1344,-4.8014,0;.6032,-3.8111,0;1.0984,-4.6799,0;-1.5081,-6.1653,0;-2.0032,-5.2965,0;1.4721,-3.316,0;1.9672,-4.1848,0;-2.3769,-6.6604,0;-2.872,-5.7916,0;2.9839,2.8555,0;-3.8887,-12.8319,0;3.02,-3.5077,0;-3.9249,-6.4687,0;

Duplicates CHEMBL5199577_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.sdf

Formula	C₂₈H₂₆N₄O₆S₂
MW	578.66
InChIKey	FLRYAQUEAHDTTG-WUSLAWIHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.13
logP	6.3122
PSA	174.82
MR	155.427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.64584
PM7_Total_Energy_ev	-6658.83113
PM7_Electronic_Energy_ev	-68434.80901
PM7_Dipole_Debye	3.70121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-2.061
PM7_COSMO_Area_square_ang	459.61
PM7_COSMO_Volue_cubic_ang	641.95
PM7_Electron_Affinity_ev	2.061
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-5.672
PM7_Electronigativity_ev	5.672
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	4.454664081971753
OPENEYE_Name	2-oxo-~{N}-[6-[(2-oxo-1~{H}-benzo[cd]indol-6-yl)sulfonylamino]hexyl]-1~{H}-benzo[cd]indole-6-sulfonamide
SMILES	c1cc2c3c(c1)C(=O)Nc3ccc2S(=O)(=O)NCCCCCCNS(=O)(=O)c4ccc5c6c4cccc6C(=O)N5
Canonical_SMILES	O=c1[nH]c2c3c1cccc3c(cc2)S(=O)(=O)NCCCCCCNS(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2
InChI	1/C28H26N4O6S2/c33-27-19-9-5-7-17-23(13-11-21(31-27)25(17)19)39(35,36)29-15-3-1-2-4-16-30-40(37,38)24-14-12-22-26-18(24)8-6-10-20(26)28(34)32-22/h5-14,29-30H,1-4,15-16H2,(H,31,33)(H,32,34)/f/h31-32H
InChI_3D	1S/C28H26N4O6S2/c33-27-19-9-5-7-17-23(13-11-21(31-27)25(17)19)39(35,36)29-15-3-1-2-4-16-30-40(37,38)24-14-12-22-26-18(24)8-6-10-20(26)28(34)32-22/h5-14,29-30H,1-4,15-16H2,(H,31,33)(H,32,34)
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,11,12,15,16,17,18,19,20,13,14,21,22,31,32,29,30,33,34,35,36,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)/gE:(1,2)/F:m/E:m/CRV:39.6,40.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;s11;s12;d5s13;d6s14;s7d13;s8d14;s9d11;s10d12;s15;s16;;s23;s23;s24;s25;s26;s17s21;s18s22;s27;s28;d21;d22;;;;;s19s31d35d36;s20s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;/rC:;-.9049,-9.9764,0;.8707,-.4993,0;-1.7756,-9.4771,0;0,1.0089,0;-.9049,-10.9853,0;3.4848,1.0014,0;-4.3897,-10.9778,0;3.4805,-.0074,0;-4.3854,-9.969,0;1.7371,0,0;-2.642,-9.9764,0;1.7393,1.0052,0;-2.6442,-10.9816,0;.8707,1.5184,0;-1.7756,-11.4948,0;2.6132,1.498,0;-3.5181,-11.4744,0;2.6039,-.5053,0;-3.5088,-9.4711,0;.8761,2.5245,0;-1.781,-12.5009,0;-.018,-4.7406,0;-.8868,-5.2358,0;.8508,-4.2455,0;-1.7557,-5.7309,0;1.7196,-3.7504,0;-2.6245,-6.226,0;2.6262,2.5061,0;-3.5311,-12.4825,0;2.5884,-3.2553,0;-3.4933,-6.7211,0;.1746,3.2372,0;-1.0795,-13.2136,0;3.5941,-2.2609,0;1.5941,-2.2497,0;-4.4989,-7.7155,0;-2.4989,-7.7267,0;2.5941,-2.2553,0;-3.4989,-7.7211,0;-.4326,-.2506,0;-.4722,-9.7258,0;.8712,-.9993,0;-1.7761,-8.9771,0;-.4337,1.2576,0;-.4711,-11.234,0;3.9176,1.2517,0;-4.8225,-11.2281,0;3.9121,-.2598,0;-4.8169,-9.7166,0;-.2656,-4.3062,0;.2295,-5.175,0;-.6393,-5.6702,0;-1.1344,-4.8014,0;.6032,-3.8111,0;1.0984,-4.6799,0;-1.5081,-6.1653,0;-2.0032,-5.2965,0;1.4721,-3.316,0;1.9672,-4.1848,0;-2.3769,-6.6604,0;-2.872,-5.7916,0;2.9839,2.8555,0;-3.8887,-12.8319,0;3.02,-3.5077,0;-3.9249,-6.4687,0;
Duplicates	CHEMBL5199577_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.sdf