CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106558_p0_t0 (6930)

Formula C₂₉H₄₀N₄O₅S

MW 556.72

InChIKey XUKFFCVBZPYDCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 4.554

PSA 111.13

MR 165.278

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.31933

PM7_Total_Energy_ev -6497.51293

PM7_Electronic_Energy_ev -65580.60345

PM7_Dipole_Debye 7.88138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 545.37

PM7_COSMO_Volue_cubic_ang 683.32

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.840434266834487

OPENEYE_Name (2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(~{Z})-~{N}-ethoxy-~{C}-(4-methylsulfonylphenyl)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc[n+](c4C)[O-])C)C)S(=O)(=O)C

Canonical_SMILES CCO/N=C(c1ccc(cc1)S(=O)(=O)C)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1C(C)CCN(C1C)O

InChI 1/C29H40N4O5S/c1-6-38-30-27(23-7-9-25(10-8-23)39(5,36)37)24-12-16-32(17-13-24)29(4)14-19-31(20-15-29)28(34)26-21(2)11-18-33(35)22(26)3/h7-11,18,24H,6,12-17,19-20H2,1-5H3

InChI_3D 1S/C29H46N4O5S/c1-6-38-30-27(23-7-9-25(10-8-23)39(5,36)37)24-12-16-32(17-13-24)29(4)14-19-31(20-15-29)28(34)26-21(2)11-18-33(35)22(26)3/h7-10,21-22,24,26,35H,6,11-20H2,1-5H3/b30-27+

AuxInfo 1/0/N:27,24,25,26,28,29,1,2,3,4,5,14,15,16,17,18,19,6,20,21,9,11,7,22,10,8,12,13,23,30,32,33,31,35,34,36,37,38,39/E:(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)(36,37)/CRV:33.5,39.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s5d8;s3d4;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s9;s11;s23;;;s27;w12;s6d11;s13s20s21;s18s19s23;s31;d13;;;s29s30;s10s28d36d37;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:12.0953,-1.0925,0;11.7932,.616,0;13.0851,-.9175,0;12.783,.791,0;-.8675,.4975,0;-.8675,1.5027,0;11.4543,-.3249,0;.8675,.4975,0;;13.434,.0252,0;.8675,1.5027,0;10.4696,-.499,0;2.3818,-.3797,0;9.0052,1.7819,0;8.7031,.0734,0;5.6426,.4957,0;4.7772,1.9996,0;8.0154,1.9569,0;7.7133,.2484,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;10.088,-4.0843,0;15.4034,.3734,0;10.4296,-3.1445,0;10.128,-1.4389,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;0,3.0104,0;2.3803,-1.3797,0;14.5928,-.7854,0;14.2446,1.184,0;10.7712,-2.2046,0;14.4187,.1993,0;11.9238,-1.5622,0;11.471,.9984,0;13.4056,-1.3013,0;12.9524,1.2614,0;-1.3001,.2469,0;-1.3012,1.7514,0;9.4978,1.8675,0;9.0059,2.2819,0;8.5323,-.3966,0;9.1365,-.176,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.1875,2.4263,0;7.5835,2.2088,0;7.2212,.1599,0;7.714,-.2516,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.7774,1.0904,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;9.6181,-3.9136,0;10.558,-4.2551,0;9.9173,-4.5543,0;15.4905,-.119,0;15.3164,.8658,0;15.8958,.4605,0;10.8995,-3.3153,0;9.9597,-2.9737,0;

Duplicates CHEMBL106558_p0_t0;CHEMBL138263_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t0.sdf

Formula	C₂₉H₄₀N₄O₅S
MW	556.72
InChIKey	XUKFFCVBZPYDCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	4.554
PSA	111.13
MR	165.278
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.31933
PM7_Total_Energy_ev	-6497.51293
PM7_Electronic_Energy_ev	-65580.60345
PM7_Dipole_Debye	7.88138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	545.37
PM7_COSMO_Volue_cubic_ang	683.32
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.840434266834487
OPENEYE_Name	(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(~{Z})-~{N}-ethoxy-~{C}-(4-methylsulfonylphenyl)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc[n+](c4C)[O-])C)C)S(=O)(=O)C
Canonical_SMILES	CCO/N=C(c1ccc(cc1)S(=O)(=O)C)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1C(C)CCN(C1C)O
InChI	1/C29H40N4O5S/c1-6-38-30-27(23-7-9-25(10-8-23)39(5,36)37)24-12-16-32(17-13-24)29(4)14-19-31(20-15-29)28(34)26-21(2)11-18-33(35)22(26)3/h7-11,18,24H,6,12-17,19-20H2,1-5H3
InChI_3D	1S/C29H46N4O5S/c1-6-38-30-27(23-7-9-25(10-8-23)39(5,36)37)24-12-16-32(17-13-24)29(4)14-19-31(20-15-29)28(34)26-21(2)11-18-33(35)22(26)3/h7-10,21-22,24,26,35H,6,11-20H2,1-5H3/b30-27+
AuxInfo	1/0/N:27,24,25,26,28,29,1,2,3,4,5,14,15,16,17,18,19,6,20,21,9,11,7,22,10,8,12,13,23,30,32,33,31,35,34,36,37,38,39/E:(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)(36,37)/CRV:33.5,39.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s5d8;s3d4;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s9;s11;s23;;;s27;w12;s6d11;s13s20s21;s18s19s23;s31;d13;;;s29s30;s10s28d36d37;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:12.0953,-1.0925,0;11.7932,.616,0;13.0851,-.9175,0;12.783,.791,0;-.8675,.4975,0;-.8675,1.5027,0;11.4543,-.3249,0;.8675,.4975,0;;13.434,.0252,0;.8675,1.5027,0;10.4696,-.499,0;2.3818,-.3797,0;9.0052,1.7819,0;8.7031,.0734,0;5.6426,.4957,0;4.7772,1.9996,0;8.0154,1.9569,0;7.7133,.2484,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;10.088,-4.0843,0;15.4034,.3734,0;10.4296,-3.1445,0;10.128,-1.4389,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;0,3.0104,0;2.3803,-1.3797,0;14.5928,-.7854,0;14.2446,1.184,0;10.7712,-2.2046,0;14.4187,.1993,0;11.9238,-1.5622,0;11.471,.9984,0;13.4056,-1.3013,0;12.9524,1.2614,0;-1.3001,.2469,0;-1.3012,1.7514,0;9.4978,1.8675,0;9.0059,2.2819,0;8.5323,-.3966,0;9.1365,-.176,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.1875,2.4263,0;7.5835,2.2088,0;7.2212,.1599,0;7.714,-.2516,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.7774,1.0904,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;9.6181,-3.9136,0;10.558,-4.2551,0;9.9173,-4.5543,0;15.4905,-.119,0;15.3164,.8658,0;15.8958,.4605,0;10.8995,-3.3153,0;9.9597,-2.9737,0;
Duplicates	CHEMBL106558_p0_t0;CHEMBL138263_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t0.sdf