CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195390_p0_t1 (2538103)

Formula C₃₀H₂₆N₃O₈S

MW 588.61

InChIKey QBNZGWOSOLIZEG-IJNWYCTPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.69

logP 4.3428

PSA 167.89

MR 156.885

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.08631

PM7_Total_Energy_ev -7134.44345

PM7_Electronic_Energy_ev -62088.76577

PM7_Dipole_Debye 49.50659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.36

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 566.98

PM7_COSMO_Volue_cubic_ang 654.73

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 4.36

PM7_Energy_Gap_ev 3.698

PM7_Global_Hardness_ev 1.849

PM7_Global_Softness_ev 0.5408328826392644

PM7_Chemical_Potential_ev -2.511

PM7_Electronigativity_ev 2.511

PM7_Back_Donation_Energy_ev -0.46225

PM7_Electrophilicity_ev 1.705008382909681

OPENEYE_Name 4-[2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethoxy]sulfonylphenolate

SMILES c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)[O-])CC2=O

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)O

InChI 1/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,21,34H,13-18H2,(H,32,36)/p-1/fC30H26N3O8S/h34h,32H/q-1

InChI_3D 1S/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,21,34H,13-18H2,(H,32,36)/b31-26+

AuxInfo 1/1/N:2,1,4,3,5,6,7,8,9,10,11,12,25,26,27,28,24,30,15,16,29,17,18,14,13,21,20,23,19,22,31,33,32,34,36,38,35,37,39,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;;;s25;s26;s25s26;s23;w21s29;s22s27s28;s16s23;s17;d19;d20;d22;d23;;;s30;s18d39d40s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s33;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;1.1236,-1.3417,0;0,2.0104,0;4.1226,5.3906,0;10.1938,9.8958,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;5.8547,7.3906,0;6.7207,7.8906,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;

Duplicates CHEMBL5195390_p0_t1;CHEMBL5195390_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t1.sdf

Formula	C₃₀H₂₆N₃O₈S
MW	588.61
InChIKey	QBNZGWOSOLIZEG-IJNWYCTPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.69
logP	4.3428
PSA	167.89
MR	156.885
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.08631
PM7_Total_Energy_ev	-7134.44345
PM7_Electronic_Energy_ev	-62088.76577
PM7_Dipole_Debye	49.50659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.36
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	566.98
PM7_COSMO_Volue_cubic_ang	654.73
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	4.36
PM7_Energy_Gap_ev	3.698
PM7_Global_Hardness_ev	1.849
PM7_Global_Softness_ev	0.5408328826392644
PM7_Chemical_Potential_ev	-2.511
PM7_Electronigativity_ev	2.511
PM7_Back_Donation_Energy_ev	-0.46225
PM7_Electrophilicity_ev	1.705008382909681
OPENEYE_Name	4-[2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethoxy]sulfonylphenolate
SMILES	c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)[O-])CC2=O
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)O
InChI	1/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,21,34H,13-18H2,(H,32,36)/p-1/fC30H26N3O8S/h34h,32H/q-1
InChI_3D	1S/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,21,34H,13-18H2,(H,32,36)/b31-26+
AuxInfo	1/1/N:2,1,4,3,5,6,7,8,9,10,11,12,25,26,27,28,24,30,15,16,29,17,18,14,13,21,20,23,19,22,31,33,32,34,36,38,35,37,39,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;;;s25;s26;s25s26;s23;w21s29;s22s27s28;s16s23;s17;d19;d20;d22;d23;;;s30;s18d39d40s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s33;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;1.1236,-1.3417,0;0,2.0104,0;4.1226,5.3906,0;10.1938,9.8958,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;5.8547,7.3906,0;6.7207,7.8906,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;
Duplicates	CHEMBL5195390_p0_t1;CHEMBL5195390_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t1.sdf