CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188260_p7_t0 (2530226)

Formula C₃₆H₃₁ClN₃O₇S

MW 685.17

InChIKey DAOQOXUDBAKMPE-OHXGKLCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 5.4869

PSA 151.91

MR 184.995

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.6902

PM7_Total_Energy_ev -7901.30138

PM7_Electronic_Energy_ev -75194.10367

PM7_Dipole_Debye 31.01515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev -5.886

PM7_COSMO_Area_square_ang 646.72

PM7_COSMO_Volue_cubic_ang 764.46

PM7_Electron_Affinity_ev 5.886

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 4.735

PM7_Global_Hardness_ev 2.3675

PM7_Global_Softness_ev 0.42238648363252373

PM7_Chemical_Potential_ev -8.2535

PM7_Electronigativity_ev 8.2535

PM7_Back_Donation_Energy_ev -0.591875

PM7_Electrophilicity_ev 14.386539017951426

OPENEYE_Name (3-chloro-1,4-dioxo-2-naphthyl)-[1-[4-[[2-(4-phenylphenyl)sulfonyloxyacetyl]amino]benzoyl]-4-piperidyl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)OCC(=O)Nc3ccc(cc3)C(=O)N4CCC(CC4)[NH2+]C5=C(C(=O)c6ccccc6C5=O)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH2+]C1=C(Cl)C(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)c1ccccc1

InChI 1/C36H30ClN3O7S/c37-32-33(35(43)30-9-5-4-8-29(30)34(32)42)39-27-18-20-40(21-19-27)36(44)25-10-14-26(15-11-25)38-31(41)22-47-48(45,46)28-16-12-24(13-17-28)23-6-2-1-3-7-23/h1-17,27,39H,18-22H2,(H,38,41)/p+1/fC36H31ClN3O7S/h38-39H/q+1

InChI_3D 1S/C36H30ClN3O7S/c37-32-33(35(43)30-9-5-4-8-29(30)34(32)42)39-27-18-20-40(21-19-27)36(44)25-10-14-26(15-11-25)38-31(41)22-47-48(45,46)28-16-12-24(13-17-28)23-6-2-1-3-7-23/h1-17,27,39H,18-22H2,(H,38,41)/p+1

AuxInfo 1/1/N:1,2,3,5,4,6,7,11,10,12,13,8,9,14,15,16,17,31,32,33,34,36,18,19,22,23,35,24,21,20,30,28,27,26,25,29,48,38,39,37,43,41,40,42,44,45,46,47/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(45,46)/F:m/E:m/CRV:48.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;;;d12;s13;d8;s9;d6s7;s8d9s18;d10;d11s20;s12d13;s14d15;s16d17;s20;s21;s25;s26d27;s22;;;;s31;s32;s31s32;s30;s29s33s34;s23s30;s27s35;d25;d26;d29;d30;;;s36;s24d44d45s46;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s38;s39;s39;/rC:11.9349,10.901,0;11.9378,9.901,0;11.0703,11.4035,0;5.0306,-3.2975,0;4.6858,-4.2422,0;11.0672,9.3984,0;10.1997,10.9009,0;9.3307,8.3958,0;8.4632,9.8983,0;4.386,-2.5323,0;3.6965,-4.4217,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;8.4602,7.8932,0;7.5927,9.3957,0;10.1938,9.8958,0;9.3278,9.3958,0;3.3988,-2.702,0;3.0552,-3.6472,0;1.5155,3.8854,0;3.2566,4.8906,0;7.5867,8.3906,0;2.7556,-1.9362,0;2.0686,-3.8265,0;1.7656,-2.1083,0;1.4221,-3.0535,0;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;3.0986,-.9968,0;1.7283,-4.7668,0;-.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;.4372,-3.2266,0;12.3679,11.151,0;12.3711,9.6516,0;11.071,11.9035,0;5.523,-3.2104,0;5.008,-4.6246,0;11.0687,8.8984,0;9.7675,11.1522,0;9.7641,8.1464,0;8.4639,10.3983,0;4.5575,-2.0627,0;3.525,-4.8914,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;8.4616,7.3932,0;7.1604,9.647,0;-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 CHEMBL5188260_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188260_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188260_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188260_p7_t0.sdf

Formula	C₃₆H₃₁ClN₃O₇S
MW	685.17
InChIKey	DAOQOXUDBAKMPE-OHXGKLCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	5.4869
PSA	151.91
MR	184.995
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.6902
PM7_Total_Energy_ev	-7901.30138
PM7_Electronic_Energy_ev	-75194.10367
PM7_Dipole_Debye	31.01515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	-5.886
PM7_COSMO_Area_square_ang	646.72
PM7_COSMO_Volue_cubic_ang	764.46
PM7_Electron_Affinity_ev	5.886
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	4.735
PM7_Global_Hardness_ev	2.3675
PM7_Global_Softness_ev	0.42238648363252373
PM7_Chemical_Potential_ev	-8.2535
PM7_Electronigativity_ev	8.2535
PM7_Back_Donation_Energy_ev	-0.591875
PM7_Electrophilicity_ev	14.386539017951426
OPENEYE_Name	(3-chloro-1,4-dioxo-2-naphthyl)-[1-[4-[[2-(4-phenylphenyl)sulfonyloxyacetyl]amino]benzoyl]-4-piperidyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)OCC(=O)Nc3ccc(cc3)C(=O)N4CCC(CC4)[NH2+]C5=C(C(=O)c6ccccc6C5=O)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH2+]C1=C(Cl)C(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)c1ccccc1
InChI	1/C36H30ClN3O7S/c37-32-33(35(43)30-9-5-4-8-29(30)34(32)42)39-27-18-20-40(21-19-27)36(44)25-10-14-26(15-11-25)38-31(41)22-47-48(45,46)28-16-12-24(13-17-28)23-6-2-1-3-7-23/h1-17,27,39H,18-22H2,(H,38,41)/p+1/fC36H31ClN3O7S/h38-39H/q+1
InChI_3D	1S/C36H30ClN3O7S/c37-32-33(35(43)30-9-5-4-8-29(30)34(32)42)39-27-18-20-40(21-19-27)36(44)25-10-14-26(15-11-25)38-31(41)22-47-48(45,46)28-16-12-24(13-17-28)23-6-2-1-3-7-23/h1-17,27,39H,18-22H2,(H,38,41)/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,7,11,10,12,13,8,9,14,15,16,17,31,32,33,34,36,18,19,22,23,35,24,21,20,30,28,27,26,25,29,48,38,39,37,43,41,40,42,44,45,46,47/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(45,46)/F:m/E:m/CRV:48.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;;;d12;s13;d8;s9;d6s7;s8d9s18;d10;d11s20;s12d13;s14d15;s16d17;s20;s21;s25;s26d27;s22;;;;s31;s32;s31s32;s30;s29s33s34;s23s30;s27s35;d25;d26;d29;d30;;;s36;s24d44d45s46;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s38;s39;s39;/rC:11.9349,10.901,0;11.9378,9.901,0;11.0703,11.4035,0;5.0306,-3.2975,0;4.6858,-4.2422,0;11.0672,9.3984,0;10.1997,10.9009,0;9.3307,8.3958,0;8.4632,9.8983,0;4.386,-2.5323,0;3.6965,-4.4217,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;8.4602,7.8932,0;7.5927,9.3957,0;10.1938,9.8958,0;9.3278,9.3958,0;3.3988,-2.702,0;3.0552,-3.6472,0;1.5155,3.8854,0;3.2566,4.8906,0;7.5867,8.3906,0;2.7556,-1.9362,0;2.0686,-3.8265,0;1.7656,-2.1083,0;1.4221,-3.0535,0;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;3.0986,-.9968,0;1.7283,-4.7668,0;-.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;.4372,-3.2266,0;12.3679,11.151,0;12.3711,9.6516,0;11.071,11.9035,0;5.523,-3.2104,0;5.008,-4.6246,0;11.0687,8.8984,0;9.7675,11.1522,0;9.7641,8.1464,0;8.4639,10.3983,0;4.5575,-2.0627,0;3.525,-4.8914,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;8.4616,7.3932,0;7.1604,9.647,0;-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	CHEMBL5188260_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188260_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188260_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188260_p7_t0.sdf