CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188471_t0 (2530458)

Formula C₂₇H₂₆N₄O₅S

MW 518.59

InChIKey HLPWREJAGHLTIE-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.4

logP 5.8231

PSA 147.38

MR 143.199

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.01792

PM7_Total_Energy_ev -6064.0509

PM7_Electronic_Energy_ev -50929.8986

PM7_Dipole_Debye 6.82571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 518.11

PM7_COSMO_Volue_cubic_ang 592.68

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.598082911392405

OPENEYE_Name ~{N}-[(~{E})-1-[4-(5-~{tert}-butyl-1,3-dioxo-isoindolin-2-yl)phenyl]ethylideneamino]-4-sulfamoyl-benzamide

SMILES c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NNC(=O)c4ccc(cc4)S(=O)(=O)N)C)C(C)(C)C

Canonical_SMILES C/C(=NNC(=O)c1ccc(cc1)S(=O)(=O)N)/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(C)(C)C

InChI 1/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15H,1-4H3,(H,30,32)(H2,28,35,36)/f/h30H,28H2

InChI_3D 1S/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15H,1-4H3,(H,30,32)(H2,28,35,36)/b29-16+

AuxInfo 1/1/N:23,24,25,26,2,3,4,5,6,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,27,30,28,31,29,34,32,33,35,36,37/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(35,36)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s11d12;s2d3;s4d5;s6d11;s7d8;s9d10;s12;s13;s14;s15;s21;;;;s16s24s25s26;w21;s17s19s20;;s22s28;d19;d20;d22;;;s18s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s31;/rC:.868,.5079,0;5.7987,-1.371,0;5.7986,.364,0;11.5439,-3.1027,0;11.5437,-1.3677,0;;4.7936,-1.371,0;4.7934,.364,0;12.5491,-3.1026,0;12.5489,-1.3676,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;11.0463,-2.2352,0;0,-1.0058,0;4.2858,-.5035,0;13.0567,-2.2351,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;10.0463,-2.2353,0;8.5461,.3627,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;-.8653,-1.507,0;8.5463,-1.3693,0;3.2858,-.5036,0;15.0567,-2.235,0;9.5463,-1.3693,0;3.0029,1.262,0;3.0028,-2.2695,0;9.5464,-3.1013,0;14.0568,-3.235,0;14.0566,-1.235,0;14.0567,-2.235,0;.868,1.0079,0;6.0494,-1.8036,0;6.0493,.7967,0;11.2932,-3.5353,0;11.2931,-.935,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;12.7978,-3.5363,0;12.7976,-.9339,0;.8677,-2.0037,0;8.1131,.6127,0;8.9792,.1128,0;8.7961,.7958,0;.0686,-2.1217,0;-.7968,-2.6229,0;-.1135,-2.805,0;-.9339,-.3911,0;-1.7992,-.8923,0;-1.6171,-.209,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;15.3067,-2.668,0;15.3067,-1.8019,0;9.7962,-.9362,0;

Duplicates CHEMBL5188471_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t0.sdf

Formula	C₂₇H₂₆N₄O₅S
MW	518.59
InChIKey	HLPWREJAGHLTIE-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.4
logP	5.8231
PSA	147.38
MR	143.199
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.01792
PM7_Total_Energy_ev	-6064.0509
PM7_Electronic_Energy_ev	-50929.8986
PM7_Dipole_Debye	6.82571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	518.11
PM7_COSMO_Volue_cubic_ang	592.68
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.598082911392405
OPENEYE_Name	~{N}-[(~{E})-1-[4-(5-~{tert}-butyl-1,3-dioxo-isoindolin-2-yl)phenyl]ethylideneamino]-4-sulfamoyl-benzamide
SMILES	c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NNC(=O)c4ccc(cc4)S(=O)(=O)N)C)C(C)(C)C
Canonical_SMILES	C/C(=NNC(=O)c1ccc(cc1)S(=O)(=O)N)/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(C)(C)C
InChI	1/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15H,1-4H3,(H,30,32)(H2,28,35,36)/f/h30H,28H2
InChI_3D	1S/C27H26N4O5S/c1-16(29-30-24(32)18-7-12-21(13-8-18)37(28,35)36)17-5-10-20(11-6-17)31-25(33)22-14-9-19(27(2,3)4)15-23(22)26(31)34/h5-15H,1-4H3,(H,30,32)(H2,28,35,36)/b29-16+
AuxInfo	1/1/N:23,24,25,26,2,3,4,5,6,7,8,9,10,1,11,21,14,15,16,17,18,12,13,22,19,20,27,30,28,31,29,34,32,33,35,36,37/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(35,36)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s11d12;s2d3;s4d5;s6d11;s7d8;s9d10;s12;s13;s14;s15;s21;;;;s16s24s25s26;w21;s17s19s20;;s22s28;d19;d20;d22;;;s18s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s31;/rC:.868,.5079,0;5.7987,-1.371,0;5.7986,.364,0;11.5439,-3.1027,0;11.5437,-1.3677,0;;4.7936,-1.371,0;4.7934,.364,0;12.5491,-3.1026,0;12.5489,-1.3676,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;11.0463,-2.2352,0;0,-1.0058,0;4.2858,-.5035,0;13.0567,-2.2351,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;10.0463,-2.2353,0;8.5461,.3627,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;-.8653,-1.507,0;8.5463,-1.3693,0;3.2858,-.5036,0;15.0567,-2.235,0;9.5463,-1.3693,0;3.0029,1.262,0;3.0028,-2.2695,0;9.5464,-3.1013,0;14.0568,-3.235,0;14.0566,-1.235,0;14.0567,-2.235,0;.868,1.0079,0;6.0494,-1.8036,0;6.0493,.7967,0;11.2932,-3.5353,0;11.2931,-.935,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;12.7978,-3.5363,0;12.7976,-.9339,0;.8677,-2.0037,0;8.1131,.6127,0;8.9792,.1128,0;8.7961,.7958,0;.0686,-2.1217,0;-.7968,-2.6229,0;-.1135,-2.805,0;-.9339,-.3911,0;-1.7992,-.8923,0;-1.6171,-.209,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;15.3067,-2.668,0;15.3067,-1.8019,0;9.7962,-.9362,0;
Duplicates	CHEMBL5188471_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188471_t0.sdf