CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187706_p7 (2529637)

Formula C₃₃H₃₉N₄O₆S

MW 619.75

InChIKey PNWSOXVXBMGWGH-ZJLWFIRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 11

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 2.84

logP 5.1849

PSA 135.56

MR 174.836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.05383

PM7_Total_Energy_ev -7266.18005

PM7_Electronic_Energy_ev -68959.37803

PM7_Dipole_Debye 23.42612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.497

PM7_LUMO_Energy_ev -4.322

PM7_COSMO_Area_square_ang 623.56

PM7_COSMO_Volue_cubic_ang 730.81

PM7_Electron_Affinity_ev 4.322

PM7_Ionization_Energy_ev 10.497

PM7_Energy_Gap_ev 6.175

PM7_Global_Hardness_ev 3.0875

PM7_Global_Softness_ev 0.32388663967611336

PM7_Chemical_Potential_ev -7.4095

PM7_Electronigativity_ev 7.4095

PM7_Back_Donation_Energy_ev -0.771875

PM7_Electrophilicity_ev 8.89080004048583

OPENEYE_Name 6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-~{N}-[1-[(4-methylsulfonylphenyl)methyl]piperidin-1-ium-4-yl]pyridine-3-carboxamide

SMILES c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)S(=O)(=O)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)S(=O)(=O)C

InChI 1/C33H38N4O6S/c1-43-28-8-5-24(6-9-28)31(38)25-13-19-37(20-14-25)33(40)30-12-7-26(21-34-30)32(39)35-27-15-17-36(18-16-27)22-23-3-10-29(11-4-23)44(2,41)42/h3-12,21,25,27H,13-20,22H2,1-2H3,(H,35,39)/p+1/fC33H39N4O6S/h35-36H/q+1

InChI_3D 1S/C33H38N4O6S/c1-43-28-8-5-24(6-9-28)31(38)25-13-19-37(20-14-25)33(40)30-12-7-26(21-34-30)32(39)35-27-15-17-36(18-16-27)22-23-3-10-29(11-4-23)44(2,41)42/h3-12,21,25,27H,13-20,22H2,1-2H3,(H,35,39)/p+1

AuxInfo 1/1/N:31,32,4,5,1,2,3,6,7,8,9,10,21,22,23,24,27,28,25,26,11,33,14,12,29,13,30,15,16,17,18,19,20,34,37,36,35,38,39,40,41,42,43,44/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(41,42)/F:m/E:m/CRV:44.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s13;s17;;;;;s21;s22;s23;s24;s18s21s22;s23s24;;;s14;s11d17;s20s25s26;s27s28s33;s19s30;d18;d19;d20;;;s15s31;s16s32d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s36;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;9.3368,-.9246,0;8.4627,-2.4233,0;-2.3035,8.404,0;-.6754,9.0038,0;10.2051,-1.431,0;9.3311,-2.9297,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;8.47,-1.4233,0;-1.665,9.1803,0;10.2067,-2.4362,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;-2.9961,10.2884,0;11.9343,-3.4437,0;7.6062,-.9195,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;11.5743,-2.0761,0;10.5667,-3.8038,0;-2.0107,10.1186,0;11.0705,-2.9399,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;9.3383,-.4246,0;8.0283,-2.6708,0;-2.7964,8.4874,0;-.3544,9.3871,0;10.6385,-1.1816,0;9.3274,-3.4297,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;12.1862,-3.0118,0;11.6824,-3.8757,0;12.3662,-3.6956,0;7.3543,-1.3514,0;7.8581,-.4876,0;2.6003,.995,0;6.4161,.345,0;

Duplicates CHEMBL5187706_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p7.sdf

Formula	C₃₃H₃₉N₄O₆S
MW	619.75
InChIKey	PNWSOXVXBMGWGH-ZJLWFIRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	11
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	2.84
logP	5.1849
PSA	135.56
MR	174.836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.05383
PM7_Total_Energy_ev	-7266.18005
PM7_Electronic_Energy_ev	-68959.37803
PM7_Dipole_Debye	23.42612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.497
PM7_LUMO_Energy_ev	-4.322
PM7_COSMO_Area_square_ang	623.56
PM7_COSMO_Volue_cubic_ang	730.81
PM7_Electron_Affinity_ev	4.322
PM7_Ionization_Energy_ev	10.497
PM7_Energy_Gap_ev	6.175
PM7_Global_Hardness_ev	3.0875
PM7_Global_Softness_ev	0.32388663967611336
PM7_Chemical_Potential_ev	-7.4095
PM7_Electronigativity_ev	7.4095
PM7_Back_Donation_Energy_ev	-0.771875
PM7_Electrophilicity_ev	8.89080004048583
OPENEYE_Name	6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-~{N}-[1-[(4-methylsulfonylphenyl)methyl]piperidin-1-ium-4-yl]pyridine-3-carboxamide
SMILES	c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CC[NH+](CC4)Cc5ccc(cc5)S(=O)(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C33H38N4O6S/c1-43-28-8-5-24(6-9-28)31(38)25-13-19-37(20-14-25)33(40)30-12-7-26(21-34-30)32(39)35-27-15-17-36(18-16-27)22-23-3-10-29(11-4-23)44(2,41)42/h3-12,21,25,27H,13-20,22H2,1-2H3,(H,35,39)/p+1/fC33H39N4O6S/h35-36H/q+1
InChI_3D	1S/C33H38N4O6S/c1-43-28-8-5-24(6-9-28)31(38)25-13-19-37(20-14-25)33(40)30-12-7-26(21-34-30)32(39)35-27-15-17-36(18-16-27)22-23-3-10-29(11-4-23)44(2,41)42/h3-12,21,25,27H,13-20,22H2,1-2H3,(H,35,39)/p+1
AuxInfo	1/1/N:31,32,4,5,1,2,3,6,7,8,9,10,21,22,23,24,27,28,25,26,11,33,14,12,29,13,30,15,16,17,18,19,20,34,37,36,35,38,39,40,41,42,43,44/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(41,42)/F:m/E:m/CRV:44.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s13;s17;;;;;s21;s22;s23;s24;s18s21s22;s23s24;;;s14;s11d17;s20s25s26;s27s28s33;s19s30;d18;d19;d20;;;s15s31;s16s32d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s36;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;9.3368,-.9246,0;8.4627,-2.4233,0;-2.3035,8.404,0;-.6754,9.0038,0;10.2051,-1.431,0;9.3311,-2.9297,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;8.47,-1.4233,0;-1.665,9.1803,0;10.2067,-2.4362,0;-.8675,1.5027,0;-.6243,6.3555,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;4.7525,-1.1517,0;4.4554,.5577,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.7429,-.9795,0;5.4457,.7298,0;-1.7439,5.0105,0;4.1138,-.3822,0;-2.9961,10.2884,0;11.9343,-3.4437,0;7.6062,-.9195,0;0,2.0104,0;-1.7379,3.0001,0;6.0945,-.0379,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;11.5743,-2.0761,0;10.5667,-3.8038,0;-2.0107,10.1186,0;11.0705,-2.9399,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;9.3383,-.4246,0;8.0283,-2.6708,0;-2.7964,8.4874,0;-.3544,9.3871,0;10.6385,-1.1816,0;9.3274,-3.4297,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-2.066,5.3929,0;3.7911,-.7641,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;12.1862,-3.0118,0;11.6824,-3.8757,0;12.3662,-3.6956,0;7.3543,-1.3514,0;7.8581,-.4876,0;2.6003,.995,0;6.4161,.345,0;
Duplicates	CHEMBL5187706_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p7.sdf