CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187706_p0 (2529636)

Formula C₃₃H₃₈N₄O₆S

MW 618.75

InChIKey PNWSOXVXBMGWGH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 4.9707

PSA 134.36

MR 173.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.64901

PM7_Total_Energy_ev -7259.12894

PM7_Electronic_Energy_ev -68735.73105

PM7_Dipole_Debye 6.8262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 622.78

PM7_COSMO_Volue_cubic_ang 728.36

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.370382882882883

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

SMILES c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cn1)C(=O)NC1CCN(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)/f/h35H

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)

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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;6.4689,-4.3227,0;4.8382,-4.9153,0;-2.3035,8.404,0;-.6754,9.0038,0;6.8122,-5.2674,0;5.1816,-5.86,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;5.4836,-4.1514,0;-1.665,9.1803,0;6.1703,-6.0409,0;-.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;5.0991,-.5535,0;3.4684,-1.1461,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.4424,-1.4982,0;3.8118,-2.0908,0;-1.7439,5.0105,0;4.1138,-.3822,0;-2.9961,10.2884,0;6.8535,-7.9206,0;5.1421,-3.2116,0;0,2.0104,0;-1.7379,3.0001,0;4.8005,-2.2717,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;7.4517,-6.6392,0;5.572,-7.3223,0;-2.0107,10.1186,0;6.5119,-6.9808,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;6.7899,-3.9394,0;4.346,-4.8275,0;-2.7964,8.4874,0;-.3544,9.3871,0;7.3049,-5.353,0;4.8589,-6.242,0;-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;5.0984,-.0535,0;5.5914,-.4664,0;3.0351,-1.3955,0;3.148,-.7623,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.8751,-1.2476,0;5.7651,-1.8801,0;3.8096,-2.5908,0;3.3192,-2.1765,0;-2.066,5.3929,0;4.2846,.0877,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;7.3234,-7.7498,0;6.3835,-8.0914,0;7.0242,-8.3906,0;4.6721,-3.3823,0;5.612,-3.0408,0;2.6003,.995,0;

Duplicates CHEMBL5187706_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p0.sdf

Formula	C₃₃H₃₈N₄O₆S
MW	618.75
InChIKey	PNWSOXVXBMGWGH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	4.9707
PSA	134.36
MR	173.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.64901
PM7_Total_Energy_ev	-7259.12894
PM7_Electronic_Energy_ev	-68735.73105
PM7_Dipole_Debye	6.8262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	622.78
PM7_COSMO_Volue_cubic_ang	728.36
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.370382882882883
OPENEYE_Name	6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-~{N}-[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1C(=O)C2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cn1)C(=O)NC1CCN(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)/f/h35H
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)
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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.956,7.4608,0;-.3279,8.0606,0;;6.4689,-4.3227,0;4.8382,-4.9153,0;-2.3035,8.404,0;-.6754,9.0038,0;6.8122,-5.2674,0;5.1816,-5.86,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;.8675,.4975,0;5.4836,-4.1514,0;-1.665,9.1803,0;6.1703,-6.0409,0;-.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;5.0991,-.5535,0;3.4684,-1.1461,0;-2.6069,3.5053,0;-.8719,3.5104,0;5.4424,-1.4982,0;3.8118,-2.0908,0;-1.7439,5.0105,0;4.1138,-.3822,0;-2.9961,10.2884,0;6.8535,-7.9206,0;5.1421,-3.2116,0;0,2.0104,0;-1.7379,3.0001,0;4.8005,-2.2717,0;2.5995,.495,0;.3612,6.1857,0;1.7313,-1.0038,0;-2.5995,1.4976,0;7.4517,-6.6392,0;5.572,-7.3223,0;-2.0107,10.1186,0;6.5119,-6.9808,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;6.7899,-3.9394,0;4.346,-4.8275,0;-2.7964,8.4874,0;-.3544,9.3871,0;7.3049,-5.353,0;4.8589,-6.242,0;-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;5.0984,-.0535,0;5.5914,-.4664,0;3.0351,-1.3955,0;3.148,-.7623,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;5.8751,-1.2476,0;5.7651,-1.8801,0;3.8096,-2.5908,0;3.3192,-2.1765,0;-2.066,5.3929,0;4.2846,.0877,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;7.3234,-7.7498,0;6.3835,-8.0914,0;7.0242,-8.3906,0;4.6721,-3.3823,0;5.612,-3.0408,0;2.6003,.995,0;
Duplicates	CHEMBL5187706_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187706_p0.sdf