CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199577_t1 (2542555)

Formula C₂₈H₂₆N₄O₆S₂

MW 578.66

InChIKey GLEUVESOMXZGJR-UHFFFAOYNA-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 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.68

logP 4.8204

PSA 169.02

MR 147.287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.45214

PM7_Total_Energy_ev -6655.09061

PM7_Electronic_Energy_ev -68508.65913

PM7_Dipole_Debye 4.72756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -2.201

PM7_COSMO_Area_square_ang 457.54

PM7_COSMO_Volue_cubic_ang 650.99

PM7_Electron_Affinity_ev 2.201

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -6.11

PM7_Electronigativity_ev 6.11

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 4.775147096444103

OPENEYE_Name (9~{S})-2-oxo-~{N}-[6-[[(9~{S})-2-oxo-9~{H}-benzo[cd]indol-6-yl]sulfonylamino]hexyl]-9~{H}-benzo[cd]indole-6-sulfonamide

SMILES c1cc2c(ccc3nc(=O)c(c1)C23)S(=O)(=O)NCCCCCCNS(=O)(=O)c4ccc5nc(=O)c6cccc4C65

Canonical_SMILES O=c1nc2[C@H]3c1cccc3c(cc2)S(=O)(=O)NCCCCCCNS(=O)(=O)c1ccc2[C@@H]3c1cccc3c(=O)n2

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/h5-14,25-26,29-30H,1-4,15-16H2

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/h5-14,25-26,29-30H,1-4,15-16H2/t25-,26-/m1/s1

AuxInfo 1/0/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)/CRV:39.6,40.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;s11;s12;d5s13;d6s14;s7s13;s8s14;s9d11;s10d12;s15;s16;;s23;s23;s24;s25;s26;d17s21;d18s22;s27;s28;d21;d22;;;;;s19s31d35d36;s20s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:;-11.2722,-9.9903,0;-.8766,-.4979,0;-10.3956,-9.4924,0;.0043,1.0088,0;-11.2765,-10.9991,0;-3.4805,1.0163,0;-7.7917,-11.0066,0;-3.4805,.0074,0;-7.7917,-9.9977,0;-1.7434,.0074,0;-9.5288,-9.9977,0;-1.7412,1.0126,0;-9.531,-11.0029,0;-.8673,1.5054,0;-10.4049,-11.4957,0;-2.6098,1.5258,0;-8.6624,-11.5161,0;-2.6098,-.4919,0;-8.6624,-9.4984,0;-.8543,2.5135,0;-10.4179,-12.5038,0;-5.2033,-4.7447,0;-6.0688,-5.2456,0;-4.3378,-4.2437,0;-6.9343,-5.7465,0;-3.4724,-3.7428,0;-7.7998,-6.2475,0;-2.6044,2.5319,0;-8.6678,-12.5222,0;-2.6069,-3.2419,0;-8.6653,-6.7484,0;-.139,3.2123,0;-11.1332,-13.2026,0;-1.6079,-2.2408,0;-3.6079,-2.243,0;-9.6642,-7.7494,0;-7.6642,-7.7473,0;-2.6079,-2.2419,0;-8.6642,-7.7484,0;.4316,-.2524,0;-11.7037,-9.7378,0;-.8794,-.9979,0;-10.3927,-8.9924,0;.4371,1.2591,0;-11.7093,-11.2494,0;-3.9142,1.265,0;-7.3579,-11.2553,0;-3.9131,-.2432,0;-7.359,-9.747,0;-1.3097,.7599,0;-9.9624,-10.7502,0;-5.4538,-4.3119,0;-4.9529,-5.1774,0;-5.8184,-5.6783,0;-6.3193,-4.8129,0;-4.5883,-3.811,0;-4.0874,-4.6765,0;-6.6838,-6.1793,0;-7.1848,-5.3138,0;-3.7228,-3.3101,0;-3.2219,-4.1756,0;-7.5493,-6.6802,0;-8.0503,-5.8147,0;-2.1736,-3.4914,0;-9.0986,-6.4988,0;

Duplicates CHEMBL5199577_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t1.sdf

Formula	C₂₈H₂₆N₄O₆S₂
MW	578.66
InChIKey	GLEUVESOMXZGJR-UHFFFAOYNA-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	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.68
logP	4.8204
PSA	169.02
MR	147.287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.45214
PM7_Total_Energy_ev	-6655.09061
PM7_Electronic_Energy_ev	-68508.65913
PM7_Dipole_Debye	4.72756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-2.201
PM7_COSMO_Area_square_ang	457.54
PM7_COSMO_Volue_cubic_ang	650.99
PM7_Electron_Affinity_ev	2.201
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-6.11
PM7_Electronigativity_ev	6.11
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	4.775147096444103
OPENEYE_Name	(9~{S})-2-oxo-~{N}-[6-[[(9~{S})-2-oxo-9~{H}-benzo[cd]indol-6-yl]sulfonylamino]hexyl]-9~{H}-benzo[cd]indole-6-sulfonamide
SMILES	c1cc2c(ccc3nc(=O)c(c1)C23)S(=O)(=O)NCCCCCCNS(=O)(=O)c4ccc5nc(=O)c6cccc4C65
Canonical_SMILES	O=c1nc2[C@H]3c1cccc3c(cc2)S(=O)(=O)NCCCCCCNS(=O)(=O)c1ccc2[C@@H]3c1cccc3c(=O)n2
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/h5-14,25-26,29-30H,1-4,15-16H2
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/h5-14,25-26,29-30H,1-4,15-16H2/t25-,26-/m1/s1
AuxInfo	1/0/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)/CRV:39.6,40.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;s11;s12;d5s13;d6s14;s7s13;s8s14;s9d11;s10d12;s15;s16;;s23;s23;s24;s25;s26;d17s21;d18s22;s27;s28;d21;d22;;;;;s19s31d35d36;s20s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:;-11.2722,-9.9903,0;-.8766,-.4979,0;-10.3956,-9.4924,0;.0043,1.0088,0;-11.2765,-10.9991,0;-3.4805,1.0163,0;-7.7917,-11.0066,0;-3.4805,.0074,0;-7.7917,-9.9977,0;-1.7434,.0074,0;-9.5288,-9.9977,0;-1.7412,1.0126,0;-9.531,-11.0029,0;-.8673,1.5054,0;-10.4049,-11.4957,0;-2.6098,1.5258,0;-8.6624,-11.5161,0;-2.6098,-.4919,0;-8.6624,-9.4984,0;-.8543,2.5135,0;-10.4179,-12.5038,0;-5.2033,-4.7447,0;-6.0688,-5.2456,0;-4.3378,-4.2437,0;-6.9343,-5.7465,0;-3.4724,-3.7428,0;-7.7998,-6.2475,0;-2.6044,2.5319,0;-8.6678,-12.5222,0;-2.6069,-3.2419,0;-8.6653,-6.7484,0;-.139,3.2123,0;-11.1332,-13.2026,0;-1.6079,-2.2408,0;-3.6079,-2.243,0;-9.6642,-7.7494,0;-7.6642,-7.7473,0;-2.6079,-2.2419,0;-8.6642,-7.7484,0;.4316,-.2524,0;-11.7037,-9.7378,0;-.8794,-.9979,0;-10.3927,-8.9924,0;.4371,1.2591,0;-11.7093,-11.2494,0;-3.9142,1.265,0;-7.3579,-11.2553,0;-3.9131,-.2432,0;-7.359,-9.747,0;-1.3097,.7599,0;-9.9624,-10.7502,0;-5.4538,-4.3119,0;-4.9529,-5.1774,0;-5.8184,-5.6783,0;-6.3193,-4.8129,0;-4.5883,-3.811,0;-4.0874,-4.6765,0;-6.6838,-6.1793,0;-7.1848,-5.3138,0;-3.7228,-3.3101,0;-3.2219,-4.1756,0;-7.5493,-6.6802,0;-8.0503,-5.8147,0;-2.1736,-3.4914,0;-9.0986,-6.4988,0;
Duplicates	CHEMBL5199577_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t1.sdf