CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106558_p0_t1 (6931)

Formula C₂₉H₄₁N₄O₅S

MW 557.73

InChIKey XUKFFCVBZPYDCD-XSPSJSMENA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 5.4537

PSA 114.32

MR 162.967

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.15303

PM7_Total_Energy_ev -6504.52254

PM7_Electronic_Energy_ev -65992.52963

PM7_Dipole_Debye 11.7069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.857

PM7_LUMO_Energy_ev -3.442

PM7_COSMO_Area_square_ang 544.62

PM7_COSMO_Volue_cubic_ang 686.18

PM7_Electron_Affinity_ev 3.442

PM7_Ionization_Energy_ev 10.857

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -7.1495

PM7_Electronigativity_ev 7.1495

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 6.893506439649359

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

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccn(=O)c4C)C)C)S(=O)(=O)C

Canonical_SMILES CCO/N=C(c1ccc(cc1)S(=O)(=O)C)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccn(=O)c1C

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/p+1/fC29H41N4O5S/h32H/q+1

InChI_3D 1S/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/p+1/b30-27+

AuxInfo 1/1/N:27,24,25,26,28,29,1,2,3,4,7,16,17,14,15,20,21,8,18,19,10,11,5,22,6,9,12,13,23,30,32,33,31,34,35,36,37,38,39/E:(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)(36,37)/F:m/E:m/CRV:33.5,39.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;s5;s9;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s10;s11;s23;;;s27;w12;s8d11;s13s18s19;s20s21s23;d13;d31;;;s29s30;s6s28d36d37;s1;s2;s3;s4;s7;s8;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;s33;/rC:12.4538,2.4927,0;11.1219,3.6047,0;13.098,3.2643,0;11.7662,4.3763,0;11.469,2.6668,0;12.7575,4.21,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;10.8281,1.8992,0;2.3818,-.3797,0;5.6426,.4957,0;4.7772,1.9996,0;8.2386,2.7001,0;9.1083,1.1988,0;4.7713,-.0056,0;3.906,1.4982,0;7.3688,2.1962,0;8.2385,.6949,0;9.1039,2.1988,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;12.8463,-1.0886,0;14.0393,5.7453,0;12.502,-.1498,0;11.1724,.9603,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;0,3.0104,0;14.166,4.3367,0;12.6308,5.6185,0;12.1576,.7891,0;13.3984,4.9776,0;12.6252,2.023,0;10.6292,3.6896,0;13.5904,3.1772,0;11.5926,4.8452,0;-1.3001,.2469,0;-1.3012,1.7514,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.5602,3.083,0;7.917,3.0829,0;9.2805,.7294,0;9.6004,1.2873,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;7.198,2.6661,0;6.8762,2.1106,0;7.9192,.3102,0;8.5612,.313,0;9.2747,2.6688,0;.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;13.3157,-.9164,0;12.3769,-1.2608,0;13.0184,-1.558,0;14.4231,5.4248,0;13.6555,6.0657,0;14.3597,6.1291,0;12.0325,-.3219,0;12.9714,.0224,0;7.195,.7206,0;

Duplicates CHEMBL106558_p0_t1;CHEMBL106558_p7_t0;CHEMBL106558_p7_t1;CHEMBL138263_p0_t1;CHEMBL138263_p7_t0;CHEMBL138263_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t1.sdf

Formula	C₂₉H₄₁N₄O₅S
MW	557.73
InChIKey	XUKFFCVBZPYDCD-XSPSJSMENA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	5.4537
PSA	114.32
MR	162.967
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.15303
PM7_Total_Energy_ev	-6504.52254
PM7_Electronic_Energy_ev	-65992.52963
PM7_Dipole_Debye	11.7069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.857
PM7_LUMO_Energy_ev	-3.442
PM7_COSMO_Area_square_ang	544.62
PM7_COSMO_Volue_cubic_ang	686.18
PM7_Electron_Affinity_ev	3.442
PM7_Ionization_Energy_ev	10.857
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-7.1495
PM7_Electronigativity_ev	7.1495
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	6.893506439649359
OPENEYE_Name	(2,4-dimethyl-1-oxo-3-pyridyl)-[4-[4-[(~{Z})-~{N}-ethoxy-~{C}-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccn(=O)c4C)C)C)S(=O)(=O)C
Canonical_SMILES	CCO/N=C(c1ccc(cc1)S(=O)(=O)C)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccn(=O)c1C
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/p+1/fC29H41N4O5S/h32H/q+1
InChI_3D	1S/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/p+1/b30-27+
AuxInfo	1/1/N:27,24,25,26,28,29,1,2,3,4,7,16,17,14,15,20,21,8,18,19,10,11,5,22,6,9,12,13,23,30,32,33,31,34,35,36,37,38,39/E:(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)(36,37)/F:m/E:m/CRV:33.5,39.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;s5;s9;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s10;s11;s23;;;s27;w12;s8d11;s13s18s19;s20s21s23;d13;d31;;;s29s30;s6s28d36d37;s1;s2;s3;s4;s7;s8;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;s33;/rC:12.4538,2.4927,0;11.1219,3.6047,0;13.098,3.2643,0;11.7662,4.3763,0;11.469,2.6668,0;12.7575,4.21,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;10.8281,1.8992,0;2.3818,-.3797,0;5.6426,.4957,0;4.7772,1.9996,0;8.2386,2.7001,0;9.1083,1.1988,0;4.7713,-.0056,0;3.906,1.4982,0;7.3688,2.1962,0;8.2385,.6949,0;9.1039,2.1988,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;12.8463,-1.0886,0;14.0393,5.7453,0;12.502,-.1498,0;11.1724,.9603,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;0,3.0104,0;14.166,4.3367,0;12.6308,5.6185,0;12.1576,.7891,0;13.3984,4.9776,0;12.6252,2.023,0;10.6292,3.6896,0;13.5904,3.1772,0;11.5926,4.8452,0;-1.3001,.2469,0;-1.3012,1.7514,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.5602,3.083,0;7.917,3.0829,0;9.2805,.7294,0;9.6004,1.2873,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;7.198,2.6661,0;6.8762,2.1106,0;7.9192,.3102,0;8.5612,.313,0;9.2747,2.6688,0;.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;13.3157,-.9164,0;12.3769,-1.2608,0;13.0184,-1.558,0;14.4231,5.4248,0;13.6555,6.0657,0;14.3597,6.1291,0;12.0325,-.3219,0;12.9714,.0224,0;7.195,.7206,0;
Duplicates	CHEMBL106558_p0_t1;CHEMBL106558_p7_t0;CHEMBL106558_p7_t1;CHEMBL138263_p0_t1;CHEMBL138263_p7_t0;CHEMBL138263_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106558_p0_t1.sdf