CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191215_p0_t0 (2533509)

Formula C₃₀H₂₉N₃O₇S

MW 575.64

InChIKey FBDSQOGKBZKGKE-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 5.3373

PSA 156.12

MR 151.769

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.44598

PM7_Total_Energy_ev -6878.10199

PM7_Electronic_Energy_ev -59888.08423

PM7_Dipole_Debye 5.15248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 582.43

PM7_COSMO_Volue_cubic_ang 658.57

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.5854655826558264

OPENEYE_Name [2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]butylcarbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)NCCCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)NCCCCNC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)/f/h32-33H

InChI_3D 1S/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)

AuxInfo 1/1/N:25,1,2,27,28,3,4,7,8,5,6,9,10,11,12,29,30,19,26,16,15,17,18,13,14,22,20,24,21,23,32,33,31,34,37,35,36,38,39,40,41/E:(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/CRV:41.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s27;s28;s17s24;s22s29;s23s30;d20;d21;d23;d24;;;s26;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;9.534,-3.4905,0;10.4011,-1.9877,0;17.353,-6.9987,0;16.4859,-8.5015,0;10.4047,-3.9929,0;11.2717,-2.4901,0;16.4823,-6.4964,0;15.6152,-7.9992,0;1.7371,0,0;1.7358,1.0057,0;9.5366,-2.4905,0;17.3503,-7.9988,0;11.2779,-3.4952,0;15.609,-6.994,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;8.6705,-1.9907,0;12.1444,-4.995,0;18.2165,-8.4985,0;13.0105,-5.4947,0;6.0717,.5086,0;6.9379,.0088,0;5.2056,1.0084,0;7.804,-.4909,0;12.1441,-3.995,0;4.3394,1.5081,0;8.6702,-.9907,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8046,-2.4909,0;11.2785,-5.4952,0;15.2426,-5.6281,0;14.2431,-7.3604,0;13.8767,-5.9945,0;14.7429,-6.4943,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1007,-3.74,0;10.4002,-1.4877,0;17.7863,-6.7492,0;16.4867,-9.0015,0;10.4033,-4.4929,0;11.704,-2.2387,0;16.4837,-5.9964,0;15.183,-8.2505,0;3.9078,-.2479,0;17.9666,-8.9316,0;18.4664,-8.0654,0;18.6496,-8.7484,0;12.7607,-5.9278,0;13.2604,-5.0616,0;6.3216,.9417,0;5.8218,.0755,0;6.688,-.4242,0;7.1878,.4419,0;5.4554,1.4414,0;4.9557,.5753,0;7.5541,-.924,0;8.0539,-.0579,0;12.5771,-3.7448,0;4.3393,2.0081,0;9.1031,-.7406,0;

Duplicates CHEMBL5191215_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t0.sdf

Formula	C₃₀H₂₉N₃O₇S
MW	575.64
InChIKey	FBDSQOGKBZKGKE-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	5.3373
PSA	156.12
MR	151.769
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.44598
PM7_Total_Energy_ev	-6878.10199
PM7_Electronic_Energy_ev	-59888.08423
PM7_Dipole_Debye	5.15248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	582.43
PM7_COSMO_Volue_cubic_ang	658.57
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.5854655826558264
OPENEYE_Name	[2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]butylcarbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)NCCCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)NCCCCNC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)/f/h32-33H
InChI_3D	1S/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)
AuxInfo	1/1/N:25,1,2,27,28,3,4,7,8,5,6,9,10,11,12,29,30,19,26,16,15,17,18,13,14,22,20,24,21,23,32,33,31,34,37,35,36,38,39,40,41/E:(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/CRV:41.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s27;s28;s17s24;s22s29;s23s30;d20;d21;d23;d24;;;s26;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;9.534,-3.4905,0;10.4011,-1.9877,0;17.353,-6.9987,0;16.4859,-8.5015,0;10.4047,-3.9929,0;11.2717,-2.4901,0;16.4823,-6.4964,0;15.6152,-7.9992,0;1.7371,0,0;1.7358,1.0057,0;9.5366,-2.4905,0;17.3503,-7.9988,0;11.2779,-3.4952,0;15.609,-6.994,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;8.6705,-1.9907,0;12.1444,-4.995,0;18.2165,-8.4985,0;13.0105,-5.4947,0;6.0717,.5086,0;6.9379,.0088,0;5.2056,1.0084,0;7.804,-.4909,0;12.1441,-3.995,0;4.3394,1.5081,0;8.6702,-.9907,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8046,-2.4909,0;11.2785,-5.4952,0;15.2426,-5.6281,0;14.2431,-7.3604,0;13.8767,-5.9945,0;14.7429,-6.4943,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1007,-3.74,0;10.4002,-1.4877,0;17.7863,-6.7492,0;16.4867,-9.0015,0;10.4033,-4.4929,0;11.704,-2.2387,0;16.4837,-5.9964,0;15.183,-8.2505,0;3.9078,-.2479,0;17.9666,-8.9316,0;18.4664,-8.0654,0;18.6496,-8.7484,0;12.7607,-5.9278,0;13.2604,-5.0616,0;6.3216,.9417,0;5.8218,.0755,0;6.688,-.4242,0;7.1878,.4419,0;5.4554,1.4414,0;4.9557,.5753,0;7.5541,-.924,0;8.0539,-.0579,0;12.5771,-3.7448,0;4.3393,2.0081,0;9.1031,-.7406,0;
Duplicates	CHEMBL5191215_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t0.sdf