CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196796_p0_t0 (2539626)

Formula C₃₄H₂₉N₃O₇S

MW 623.68

InChIKey ZFYBFMBOXXREIV-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.61

logP 5.8237

PSA 147.33

MR 171.011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.14557

PM7_Total_Energy_ev -7368.76347

PM7_Electronic_Energy_ev -67355.16165

PM7_Dipole_Debye 4.07328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 603.65

PM7_COSMO_Volue_cubic_ang 709.71

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -5.3575

PM7_Electronigativity_ev 5.3575

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.8730004385373094

OPENEYE_Name [2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] naphthalene-2-sulfonate

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)OCC(=O)Nc3ccc(cc3)C(=O)N4CCC(CC4)NC5=CC(=O)c6ccccc6C5=O

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc2c(c1)cccc2

InChI 1/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19-20,26,35H,15-18,21H2,(H,36,39)/f/h36H

InChI_3D 1S/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19-20,26,35H,15-18,21H2,(H,36,39)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,29,30,31,32,15,23,34,16,20,17,21,33,22,18,19,26,24,28,25,27,37,36,35,38,41,39,40,42,43,44,45/E:(9,10)(12,13)(15,16)(17,18)(42,43)/F:m/E:m/CRV:45.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;;;d10;s11;d7;;d5s7;d6s15s16;d8;d9s18;s10d11;s12d13;s14d15;;s18s23;s19;d23s25;s20;;;;s29;s30;s29s30;s28;s27s31s32;s21s28;s26s33;d24;d25;d27;d28;;;s34;s22d42d43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s36;s37;/rC:11.0605,9.3976,0;11.0602,8.3919,0;-1.2361,-5.2834,0;-1.8816,-4.5121,0;10.1927,9.8956,0;10.1922,7.8843,0;8.4568,9.8972,0;-.251,-5.108,0;-1.5419,-3.5657,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;7.5857,9.3963,0;8.4589,7.8859,0;9.3234,9.398,0;9.3244,8.3923,0;.096,-4.1684,0;-.5505,-3.398,0;1.5155,3.8854,0;3.2566,4.8906,0;7.5867,8.3906,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;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;1.7226,-4.7616,0;-.856,-1.6889,0;-.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;11.4932,9.6481,0;11.4939,8.143,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;10.193,10.3956,0;10.1921,7.3843,0;8.457,10.3972,0;.0698,-5.4916,0;-1.8629,-3.1823,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;7.1528,9.6465,0;8.4601,7.3859,0;1.9197,-2.9652,0;-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;1.6161,-1.2553,0;

Duplicates CHEMBL5196796_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t0.sdf

Formula	C₃₄H₂₉N₃O₇S
MW	623.68
InChIKey	ZFYBFMBOXXREIV-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.61
logP	5.8237
PSA	147.33
MR	171.011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.14557
PM7_Total_Energy_ev	-7368.76347
PM7_Electronic_Energy_ev	-67355.16165
PM7_Dipole_Debye	4.07328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	603.65
PM7_COSMO_Volue_cubic_ang	709.71
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-5.3575
PM7_Electronigativity_ev	5.3575
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.8730004385373094
OPENEYE_Name	[2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] naphthalene-2-sulfonate
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)OCC(=O)Nc3ccc(cc3)C(=O)N4CCC(CC4)NC5=CC(=O)c6ccccc6C5=O
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc2c(c1)cccc2
InChI	1/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19-20,26,35H,15-18,21H2,(H,36,39)/f/h36H
InChI_3D	1S/C34H29N3O7S/c38-31-20-30(33(40)29-8-4-3-7-28(29)31)35-26-15-17-37(18-16-26)34(41)23-9-12-25(13-10-23)36-32(39)21-44-45(42,43)27-14-11-22-5-1-2-6-24(22)19-27/h1-14,19-20,26,35H,15-18,21H2,(H,36,39)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,29,30,31,32,15,23,34,16,20,17,21,33,22,18,19,26,24,28,25,27,37,36,35,38,41,39,40,42,43,44,45/E:(9,10)(12,13)(15,16)(17,18)(42,43)/F:m/E:m/CRV:45.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;;;d10;s11;d7;;d5s7;d6s15s16;d8;d9s18;s10d11;s12d13;s14d15;;s18s23;s19;d23s25;s20;;;;s29;s30;s29s30;s28;s27s31s32;s21s28;s26s33;d24;d25;d27;d28;;;s34;s22d42d43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s36;s37;/rC:11.0605,9.3976,0;11.0602,8.3919,0;-1.2361,-5.2834,0;-1.8816,-4.5121,0;10.1927,9.8956,0;10.1922,7.8843,0;8.4568,9.8972,0;-.251,-5.108,0;-1.5419,-3.5657,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;7.5857,9.3963,0;8.4589,7.8859,0;9.3234,9.398,0;9.3244,8.3923,0;.096,-4.1684,0;-.5505,-3.398,0;1.5155,3.8854,0;3.2566,4.8906,0;7.5867,8.3906,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;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;1.7226,-4.7616,0;-.856,-1.6889,0;-.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;11.4932,9.6481,0;11.4939,8.143,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;10.193,10.3956,0;10.1921,7.3843,0;8.457,10.3972,0;.0698,-5.4916,0;-1.8629,-3.1823,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;7.1528,9.6465,0;8.4601,7.3859,0;1.9197,-2.9652,0;-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;1.6161,-1.2553,0;
Duplicates	CHEMBL5196796_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196796_p0_t0.sdf