CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189206_p7 (2531263)

Formula C₃₃H₃₆N₅O₅S

MW 614.74

InChIKey VCWGXNOMDMWBQR-BZROCHFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 5.04798

PSA 150.12

MR 173.059

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.71891

PM7_Total_Energy_ev -7116.11793

PM7_Electronic_Energy_ev -67134.38551

PM7_Dipole_Debye 35.21016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.74

PM7_LUMO_Energy_ev -4.489

PM7_COSMO_Area_square_ang 619.26

PM7_COSMO_Volue_cubic_ang 730.21

PM7_Electron_Affinity_ev 4.489

PM7_Ionization_Energy_ev 10.74

PM7_Energy_Gap_ev 6.251

PM7_Global_Hardness_ev 3.1255

PM7_Global_Softness_ev 0.3199488081906895

PM7_Chemical_Potential_ev -7.6145

PM7_Electronigativity_ev 7.6145

PM7_Back_Donation_Energy_ev -0.781375

PM7_Electrophilicity_ev 9.275413573828187

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

SMILES C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)S(=O)(=O)C

Canonical_SMILES N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(nc1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)S(=O)(=O)C

InChI 1/C33H35N5O5S/c1-44(42,43)29-9-6-25(7-10-29)31(39)26-12-18-38(19-13-26)33(41)30-11-8-27(21-35-30)32(40)36-28-14-16-37(17-15-28)22-24-4-2-23(20-34)3-5-24/h2-11,21,26,28H,12-19,22H2,1H3,(H,36,40)/p+1/fC33H36N5O5S/h36-37H/q+1

InChI_3D 1S/C33H35N5O5S/c1-44(42,43)29-9-6-25(7-10-29)31(39)26-12-18-38(19-13-26)33(41)30-11-8-27(21-35-30)32(40)36-28-14-16-37(17-15-28)22-24-4-2-23(20-34)3-5-24/h2-11,21,26,28H,12-19,22H2,1H3,(H,36,40)/p+1

AuxInfo 1/1/N:32,2,3,7,8,4,5,6,9,10,11,22,23,24,25,28,29,26,27,1,12,33,13,16,14,30,15,31,17,18,19,20,21,34,35,38,37,36,39,40,41,42,43,44/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(18,19)(42,43)/F:m/E:m/CRV:44.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;;s16;t1;s12d18;s21s26s27;s28s29s33;s20s31;d19;d20;d21;;;s17s32d42d43;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s38;s37;/rC:11.0705,-2.9399,0;10.214,-1.4361,0;9.3399,-2.9349,0;-7.002,-1.2985,0;-8.3354,-.1884,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-7.6451,-2.071,0;-8.9785,-.961,0;-.8675,.4975,0;.8675,1.5027,0;10.2067,-2.4362,0;-7.3504,-.3611,0;.8675,.4975,0;8.47,-1.4233,0;-8.6366,-1.9062,0;-.8675,1.5027,0;-6.7106,.4075,0;1.7328,-.0038,0;-1.735,2.0001,0;-4.12,-.3896,0;-4.9919,1.1104,0;4.7525,-1.1517,0;4.4554,.5577,0;-3.2509,.1155,0;-4.1228,1.6155,0;5.7429,-.9795,0;5.4457,.7298,0;-4.986,.1103,0;4.1138,-.3822,0;-9.9162,-3.4433,0;7.6062,-.9195,0;11.9343,-3.4437,0;0,2.0104,0;-3.248,1.1207,0;6.0945,-.0379,0;2.5995,.495,0;-7.0563,1.3458,0;1.7313,-1.0038,0;-1.7379,3.0001,0;-8.5079,-3.3145,0;-10.045,-2.035,0;-9.2764,-2.6747,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-6.5091,-1.3826,0;-8.5076,.281,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-7.4709,-2.5397,0;-9.471,-.8746,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.441,-.773,0;-3.7978,-.772,0;-5.1647,1.5795,0;-5.4839,1.0211,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0794,-.3541,0;-2.7584,.2019,0;-3.8041,2.0007,0;-4.4461,1.997,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-5.1561,-.3598,0;3.7911,-.7641,0;-9.5319,-3.7632,0;-10.3005,-3.1234,0;-10.2361,-3.8276,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;

Duplicates CHEMBL5189206_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189206_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189206_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189206_p7.sdf

Formula	C₃₃H₃₆N₅O₅S
MW	614.74
InChIKey	VCWGXNOMDMWBQR-BZROCHFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	5.04798
PSA	150.12
MR	173.059
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.71891
PM7_Total_Energy_ev	-7116.11793
PM7_Electronic_Energy_ev	-67134.38551
PM7_Dipole_Debye	35.21016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.74
PM7_LUMO_Energy_ev	-4.489
PM7_COSMO_Area_square_ang	619.26
PM7_COSMO_Volue_cubic_ang	730.21
PM7_Electron_Affinity_ev	4.489
PM7_Ionization_Energy_ev	10.74
PM7_Energy_Gap_ev	6.251
PM7_Global_Hardness_ev	3.1255
PM7_Global_Softness_ev	0.3199488081906895
PM7_Chemical_Potential_ev	-7.6145
PM7_Electronigativity_ev	7.6145
PM7_Back_Donation_Energy_ev	-0.781375
PM7_Electrophilicity_ev	9.275413573828187
OPENEYE_Name	~{N}-[1-[(4-cyanophenyl)methyl]piperidin-1-ium-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)S(=O)(=O)C
Canonical_SMILES	N#Cc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(nc1)C(=O)N1CC[C@H](CC1)C(=O)c1ccc(cc1)S(=O)(=O)C
InChI	1/C33H35N5O5S/c1-44(42,43)29-9-6-25(7-10-29)31(39)26-12-18-38(19-13-26)33(41)30-11-8-27(21-35-30)32(40)36-28-14-16-37(17-15-28)22-24-4-2-23(20-34)3-5-24/h2-11,21,26,28H,12-19,22H2,1H3,(H,36,40)/p+1/fC33H36N5O5S/h36-37H/q+1
InChI_3D	1S/C33H35N5O5S/c1-44(42,43)29-9-6-25(7-10-29)31(39)26-12-18-38(19-13-26)33(41)30-11-8-27(21-35-30)32(40)36-28-14-16-37(17-15-28)22-24-4-2-23(20-34)3-5-24/h2-11,21,26,28H,12-19,22H2,1H3,(H,36,40)/p+1
AuxInfo	1/1/N:32,2,3,7,8,4,5,6,9,10,11,22,23,24,25,28,29,26,27,1,12,33,13,16,14,30,15,31,17,18,19,20,21,34,35,38,37,36,39,40,41,42,43,44/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(18,19)(42,43)/F:m/E:m/CRV:44.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s15;s18;;;;;s22;s23;s24;s25;s19s22s23;s24s25;;s16;t1;s12d18;s21s26s27;s28s29s33;s20s31;d19;d20;d21;;;s17s32d42d43;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s38;s37;/rC:11.0705,-2.9399,0;10.214,-1.4361,0;9.3399,-2.9349,0;-7.002,-1.2985,0;-8.3354,-.1884,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-7.6451,-2.071,0;-8.9785,-.961,0;-.8675,.4975,0;.8675,1.5027,0;10.2067,-2.4362,0;-7.3504,-.3611,0;.8675,.4975,0;8.47,-1.4233,0;-8.6366,-1.9062,0;-.8675,1.5027,0;-6.7106,.4075,0;1.7328,-.0038,0;-1.735,2.0001,0;-4.12,-.3896,0;-4.9919,1.1104,0;4.7525,-1.1517,0;4.4554,.5577,0;-3.2509,.1155,0;-4.1228,1.6155,0;5.7429,-.9795,0;5.4457,.7298,0;-4.986,.1103,0;4.1138,-.3822,0;-9.9162,-3.4433,0;7.6062,-.9195,0;11.9343,-3.4437,0;0,2.0104,0;-3.248,1.1207,0;6.0945,-.0379,0;2.5995,.495,0;-7.0563,1.3458,0;1.7313,-1.0038,0;-1.7379,3.0001,0;-8.5079,-3.3145,0;-10.045,-2.035,0;-9.2764,-2.6747,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-6.5091,-1.3826,0;-8.5076,.281,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-7.4709,-2.5397,0;-9.471,-.8746,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.441,-.773,0;-3.7978,-.772,0;-5.1647,1.5795,0;-5.4839,1.0211,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-3.0794,-.3541,0;-2.7584,.2019,0;-3.8041,2.0007,0;-4.4461,1.997,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-5.1561,-.3598,0;3.7911,-.7641,0;-9.5319,-3.7632,0;-10.3005,-3.1234,0;-10.2361,-3.8276,0;7.8581,-.4876,0;7.3543,-1.3514,0;2.6003,.995,0;6.4161,.345,0;
Duplicates	CHEMBL5189206_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189206_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189206_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189206_p7.sdf