CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187609_s0_p7_t0 (2529531)

Formula C₃₆H₄₅N₄O₄S

MW 629.84

InChIKey IGQZWUKVEBOWDQ-UWEWSIPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.62

logP 8.5857

PSA 109.36

MR 190.492

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.97783

PM7_Total_Energy_ev -7124.7081

PM7_Electronic_Energy_ev -78341.87286

PM7_Dipole_Debye 34.29897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -3.414

PM7_COSMO_Area_square_ang 644.24

PM7_COSMO_Volue_cubic_ang 778.97

PM7_Electron_Affinity_ev 3.414

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -6.5905

PM7_Electronigativity_ev 6.5905

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 6.83687867936408

OPENEYE_Name [2,6-dimethoxy-4-[5-phenyl-4-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] (2~{S},6~{S})-2,6-diethyl-4-piperidin-1-ium-1-yl-piperidine-1-carboxylate

SMILES c1ccc(cc1)c2c(nc([nH]2)c3cc(c(c(c3)OC)OC(=O)N4C(CC(CC4CC)[NH+]5CCCCC5)CC)OC)c6cccs6

Canonical_SMILES CC[C@H]1C[C@H](C[C@@H](N1C(=O)Oc1c(OC)cc(cc1OC)c1[nH]c(c(n1)c1cccs1)c1ccccc1)CC)[NH+]1CCCCC1

InChI 1/C36H44N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28H,5-6,8,11-12,17-18,22-23H2,1-4H3,(H,37,38)/p+1/fC36H45N4O4S/h37,39H/q+1

InChI_3D 1S/C36H44N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28H,5-6,8,11-12,17-18,22-23H2,1-4H3,(H,37,38)/p+1/t26-,27-/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,36,1,21,2,3,22,23,4,5,6,7,26,27,10,8,9,24,25,11,12,29,30,28,13,14,18,16,17,15,19,20,37,38,40,39,41,43,44,42,45/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(26,27)(29,30)(42,43)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s21;s21;;;s22;s23;s24s25;s24;s25;;;;;s29s31;s30s32;s16s19;s17d19;s20s29s30;s26s27s28;d20;s15s20;s13s33;s14s34;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s40;/rC:.6723,16.2119,0;1.0859,15.3014,0;-.3225,16.3147,0;-4.4293,14.9143,0;.4988,14.4855,0;-.9095,15.4987,0;-4.1156,13.9632,0;-1.1459,10.122,0;-2.8809,10.1169,0;-3.6213,15.5035,0;-.5019,14.58,0;-2.0149,10.617,0;-1.143,9.1168,0;-2.878,9.1118,0;-2.009,8.6066,0;-1.5239,13.1594,0;-2.5239,13.1578,0;-3.1141,13.9651,0;-2.0178,11.617,0;-1.1385,7.1091,0;;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.9994,4.8489,0;-.2644,4.854,0;-4.7053,4.3581,0;1.2751,6.1549,0;.5891,9.127,0;-4.3935,7.2368,0;-3.7213,4.5366,0;.3358,6.4979,0;-1.2075,12.2105,0;-2.8293,12.2041,0;-1.1334,5.3592,0;0,2.0104,0;-.274,7.6117,0;-2.006,7.6066,0;-.274,8.6219,0;-4.3935,8.2368,0;-2.8074,14.9218,0;.9643,16.6178,0;1.5835,15.2522,0;-.5273,16.7708,0;-4.9052,15.0674,0;.7057,14.0302,0;-1.4069,15.5502,0;-4.4083,13.5578,0;-.714,10.3739,0;-3.3143,10.3663,0;-3.6237,16.0034,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4474,2.9645,0;-2.1737,5.3176,0;.2281,4.7677,0;-4.616,3.8661,0;-4.7945,4.8501,0;-5.1972,4.2689,0;1.4466,6.6246,0;1.7448,5.9834,0;1.1036,5.6852,0;.3365,9.5586,0;1.0206,9.3796,0;.8416,8.6955,0;-4.8935,7.2368,0;-3.8935,7.2368,0;-4.3935,6.7368,0;-3.6321,4.0446,0;-3.8106,5.0286,0;.5072,6.9675,0;-.1339,6.6693,0;-.7311,12.0588,0;.3221,2.3928,0;

Duplicates CHEMBL5187609_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p7_t0.sdf

Formula	C₃₆H₄₅N₄O₄S
MW	629.84
InChIKey	IGQZWUKVEBOWDQ-UWEWSIPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.62
logP	8.5857
PSA	109.36
MR	190.492
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.97783
PM7_Total_Energy_ev	-7124.7081
PM7_Electronic_Energy_ev	-78341.87286
PM7_Dipole_Debye	34.29897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-3.414
PM7_COSMO_Area_square_ang	644.24
PM7_COSMO_Volue_cubic_ang	778.97
PM7_Electron_Affinity_ev	3.414
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-6.5905
PM7_Electronigativity_ev	6.5905
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	6.83687867936408
OPENEYE_Name	[2,6-dimethoxy-4-[5-phenyl-4-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] (2~{S},6~{S})-2,6-diethyl-4-piperidin-1-ium-1-yl-piperidine-1-carboxylate
SMILES	c1ccc(cc1)c2c(nc([nH]2)c3cc(c(c(c3)OC)OC(=O)N4C(CC(CC4CC)[NH+]5CCCCC5)CC)OC)c6cccs6
Canonical_SMILES	CC[C@H]1C[C@H](C[C@@H](N1C(=O)Oc1c(OC)cc(cc1OC)c1[nH]c(c(n1)c1cccs1)c1ccccc1)CC)[NH+]1CCCCC1
InChI	1/C36H44N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28H,5-6,8,11-12,17-18,22-23H2,1-4H3,(H,37,38)/p+1/fC36H45N4O4S/h37,39H/q+1
InChI_3D	1S/C36H44N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28H,5-6,8,11-12,17-18,22-23H2,1-4H3,(H,37,38)/p+1/t26-,27-/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,36,1,21,2,3,22,23,4,5,6,7,26,27,10,8,9,24,25,11,12,29,30,28,13,14,18,16,17,15,19,20,37,38,40,39,41,43,44,42,45/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(26,27)(29,30)(42,43)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s21;s21;;;s22;s23;s24s25;s24;s25;;;;;s29s31;s30s32;s16s19;s17d19;s20s29s30;s26s27s28;d20;s15s20;s13s33;s14s34;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s40;/rC:.6723,16.2119,0;1.0859,15.3014,0;-.3225,16.3147,0;-4.4293,14.9143,0;.4988,14.4855,0;-.9095,15.4987,0;-4.1156,13.9632,0;-1.1459,10.122,0;-2.8809,10.1169,0;-3.6213,15.5035,0;-.5019,14.58,0;-2.0149,10.617,0;-1.143,9.1168,0;-2.878,9.1118,0;-2.009,8.6066,0;-1.5239,13.1594,0;-2.5239,13.1578,0;-3.1141,13.9651,0;-2.0178,11.617,0;-1.1385,7.1091,0;;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.9994,4.8489,0;-.2644,4.854,0;-4.7053,4.3581,0;1.2751,6.1549,0;.5891,9.127,0;-4.3935,7.2368,0;-3.7213,4.5366,0;.3358,6.4979,0;-1.2075,12.2105,0;-2.8293,12.2041,0;-1.1334,5.3592,0;0,2.0104,0;-.274,7.6117,0;-2.006,7.6066,0;-.274,8.6219,0;-4.3935,8.2368,0;-2.8074,14.9218,0;.9643,16.6178,0;1.5835,15.2522,0;-.5273,16.7708,0;-4.9052,15.0674,0;.7057,14.0302,0;-1.4069,15.5502,0;-4.4083,13.5578,0;-.714,10.3739,0;-3.3143,10.3663,0;-3.6237,16.0034,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4474,2.9645,0;-2.1737,5.3176,0;.2281,4.7677,0;-4.616,3.8661,0;-4.7945,4.8501,0;-5.1972,4.2689,0;1.4466,6.6246,0;1.7448,5.9834,0;1.1036,5.6852,0;.3365,9.5586,0;1.0206,9.3796,0;.8416,8.6955,0;-4.8935,7.2368,0;-3.8935,7.2368,0;-4.3935,6.7368,0;-3.6321,4.0446,0;-3.8106,5.0286,0;.5072,6.9675,0;-.1339,6.6693,0;-.7311,12.0588,0;.3221,2.3928,0;
Duplicates	CHEMBL5187609_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p7_t0.sdf