CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195390_p7_t0 (2538104)

Formula C₃₀H₂₇N₃O₈S

MW 589.62

InChIKey SRMYDNQAUYXBFA-IBFAMAALNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.21

logP 2.959

PSA 172.14

MR 156.786

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.31968

PM7_Total_Energy_ev -7144.87777

PM7_Electronic_Energy_ev -72072.95157

PM7_Dipole_Debye 14.52778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -3.064

PM7_COSMO_Area_square_ang 493.23

PM7_COSMO_Volue_cubic_ang 661.11

PM7_Electron_Affinity_ev 3.064

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 5.114

PM7_Global_Hardness_ev 2.557

PM7_Global_Softness_ev 0.39108330074305825

PM7_Chemical_Potential_ev -5.621

PM7_Electronigativity_ev 5.621

PM7_Back_Donation_Energy_ev -0.63925

PM7_Electrophilicity_ev 6.178263785686351

OPENEYE_Name 4-[2-[4-[4-[(1,4-dioxo-2-naphthyl)ammonio]piperidine-1-carbonyl]anilino]-2-oxo-ethoxy]sulfonylphenolate

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)[O-]

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH2+]C1=CC(=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/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)/f/h34h,31-32H

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/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28,19,30,15,16,29,17,18,13,14,22,20,24,21,23,33,32,31,40,34,37,35,36,38,39,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;s25;s26;s25s26;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s17;s30;s18d38d39s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s32;s33;s33;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;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;3.0578,-3.6449,0;2.0674,-3.8196,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;0,3.0104,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;0,2.0104,0;4.1226,5.3906,0;1.1236,-1.3417,0;4.3849,-2.5329,0;.4345,-3.2296,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;10.1938,9.8958,0;5.8547,7.3906,0;6.7207,7.8906,0;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;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;2.9277,-1.464,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL5195390_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p7_t0.sdf

Formula	C₃₀H₂₇N₃O₈S
MW	589.62
InChIKey	SRMYDNQAUYXBFA-IBFAMAALNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.21
logP	2.959
PSA	172.14
MR	156.786
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.31968
PM7_Total_Energy_ev	-7144.87777
PM7_Electronic_Energy_ev	-72072.95157
PM7_Dipole_Debye	14.52778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-3.064
PM7_COSMO_Area_square_ang	493.23
PM7_COSMO_Volue_cubic_ang	661.11
PM7_Electron_Affinity_ev	3.064
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	5.114
PM7_Global_Hardness_ev	2.557
PM7_Global_Softness_ev	0.39108330074305825
PM7_Chemical_Potential_ev	-5.621
PM7_Electronigativity_ev	5.621
PM7_Back_Donation_Energy_ev	-0.63925
PM7_Electrophilicity_ev	6.178263785686351
OPENEYE_Name	4-[2-[4-[4-[(1,4-dioxo-2-naphthyl)ammonio]piperidine-1-carbonyl]anilino]-2-oxo-ethoxy]sulfonylphenolate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)[O-]
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH2+]C1=CC(=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/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)/f/h34h,31-32H
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/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28,19,30,15,16,29,17,18,13,14,22,20,24,21,23,33,32,31,40,34,37,35,36,38,39,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;s25;s26;s25s26;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s17;s30;s18d38d39s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s32;s33;s33;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;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;3.0578,-3.6449,0;2.0674,-3.8196,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;0,3.0104,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;0,2.0104,0;4.1226,5.3906,0;1.1236,-1.3417,0;4.3849,-2.5329,0;.4345,-3.2296,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;10.1938,9.8958,0;5.8547,7.3906,0;6.7207,7.8906,0;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;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;2.9277,-1.464,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL5195390_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p7_t0.sdf