CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112197_s0_p7 (13359)

Formula C₃₆H₄₆N₁₀O₆S₂

MW 778.94

InChIKey PODYAQNNRUPOOJ-MMQWYSKVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 16

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -2.85

logP 2.6954

PSA 266.74

MR 229.105

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.5969

PM7_Total_Energy_ev -9015.45629

PM7_Electronic_Energy_ev -91306.16687

PM7_Dipole_Debye 3.82061

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -4.7

PM7_COSMO_Area_square_ang 757.33

PM7_COSMO_Volue_cubic_ang 889.28

PM7_Electron_Affinity_ev 4.7

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 6.162

PM7_Global_Hardness_ev 3.081

PM7_Global_Softness_ev 0.32456994482310936

PM7_Chemical_Potential_ev -7.781

PM7_Electronigativity_ev 7.781

PM7_Back_Donation_Energy_ev -0.77025

PM7_Electrophilicity_ev 9.825375040571243

OPENEYE_Name [amino-[2-[4-[2-[4-[2-[4-[5-[amino(azaniumylidene)methyl]-6,7-dihydro-4~{H}-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]methylene]ammonium

SMILES c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)c3cc4c(s3)CCN(C4)C(=[NH2+])N)OCC(=O)N5CCN(CC5)C(=O)c6cc7c(s6)CCN(C7)C(=[NH2+])N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(s1)CCN(C2)C(=[NH2])N)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(s1)CCN(C2)C(=[NH2])N

InChI 1/C36H44N10O6S2/c37-35(38)45-7-5-27-23(19-45)17-29(53-27)33(49)43-13-9-41(10-14-43)31(47)21-51-25-1-2-26(4-3-25)52-22-32(48)42-11-15-44(16-12-42)34(50)30-18-24-20-46(36(39)40)8-6-28(24)54-30/h1-4,17-18H,5-16,19-22H2,(H3,37,38)(H3,39,40)/p+2/fC36H46N10O6S2/h37-40H2/q+2

InChI_3D 1S/C36H46N10O6S2/c37-35(38)45-7-5-27-23(19-45)17-29(53-27)33(49)43-13-9-41(10-14-43)31(47)21-51-25-1-2-26(4-3-25)52-22-32(48)42-11-15-44(16-12-42)34(50)30-18-24-20-46(36(39)40)8-6-28(24)54-30/h1-4,17-18H,5-16,19-22,37-40H2

AuxInfo 1/1/N:1,2,3,4,23,24,25,26,31,32,33,34,27,28,29,30,5,6,21,22,35,36,7,8,9,10,13,14,11,12,17,18,15,16,19,20,37,45,38,46,41,42,39,40,43,44,49,50,47,48,51,52,53,54/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)/F:m/E:m/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;s1d3;s2d4;d5;d6;d7;d8;s11;s12;;;;;s7;s8;s13;s14;s23;s24;;;;;s27;s28;s29;s30;s17;s18;d19;d20;s15s27s28;s16s29s30;s17s31s32;s18s33s34;s19s21s25;s20s22s26;s19;s20;d15;d16;d17;d18;s9s35;s10s36;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s45;s45;s46;s46;s37;s38;/rC:9.7908,3.1125,0;10.2934,2.242,0;8.2883,2.2449,0;8.7909,1.3744,0;2.6938,-.3125,0;15.893,4.7906,0;1.736,-.0012,0;16.8508,4.4793,0;8.7907,3.1095,0;9.796,1.3685,0;3.2858,.5023,0;15.301,3.9758,0;1.736,1.0058,0;16.8508,3.4723,0;4.2858,.5024,0;14.301,3.9757,0;6.2907,3.9754,0;12.2961,.5026,0;-.8653,-.5013,0;19.4521,4.9793,0;.868,-.4978,0;17.7188,4.9759,0;.868,1.5138,0;17.7188,2.9643,0;0,1.0058,0;18.5868,3.4723,0;4.2833,2.233,0;5.7857,1.3657,0;14.3035,2.245,0;12.8011,3.1124,0;4.7858,3.1035,0;6.2882,2.2362,0;13.801,1.3746,0;12.2986,2.2419,0;7.2907,3.9755,0;11.2961,.5026,0;-.8639,-1.5013,0;20.3188,4.4806,0;4.7857,1.3684,0;13.801,3.1096,0;5.7907,3.1094,0;12.796,1.3687,0;;18.5868,4.4781,0;-1.732,-.0025,0;19.4507,5.9793,0;4.7859,-.3636,0;13.8009,4.8417,0;5.7906,4.8414,0;12.7962,-.3633,0;8.2907,3.9755,0;10.2961,.5025,0;2.6938,1.3169,0;15.893,3.1612,0;10.0401,3.5459,0;10.7934,2.2435,0;7.7883,2.2456,0;8.5397,.9421,0;2.8483,-.788,0;15.7385,5.2661,0;1.1888,-.8814,0;.5468,-.881,0;17.398,5.3594,0;18.04,5.3591,0;.5459,1.8962,0;1.1901,1.8962,0;18.0409,2.5819,0;17.3967,2.5819,0;-.4922,.918,0;-.1729,1.475,0;19.079,3.5601,0;18.7597,3.0031,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;14.6859,2.5672,0;14.6868,1.924,0;12.3314,3.2838,0;12.8888,3.6046,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;14.2712,1.2045,0;13.7161,.8818,0;11.9143,1.9219,0;11.9161,2.564,0;7.2907,4.4755,0;7.2907,3.4755,0;11.2961,.0026,0;11.2961,1.0026,0;-1.2965,-1.7519,0;20.7515,4.7312,0;-1.7328,.4975,0;-2.1647,-.2531,0;19.0173,6.2287,0;19.8833,6.2299,0;-.4305,-1.7506,0;20.3196,3.9806,0;

Duplicates CHEMBL112197_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112197_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112197_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112197_s0_p7.sdf

Formula	C₃₆H₄₆N₁₀O₆S₂
MW	778.94
InChIKey	PODYAQNNRUPOOJ-MMQWYSKVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	16
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-2.85
logP	2.6954
PSA	266.74
MR	229.105
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.5969
PM7_Total_Energy_ev	-9015.45629
PM7_Electronic_Energy_ev	-91306.16687
PM7_Dipole_Debye	3.82061
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-4.7
PM7_COSMO_Area_square_ang	757.33
PM7_COSMO_Volue_cubic_ang	889.28
PM7_Electron_Affinity_ev	4.7
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	6.162
PM7_Global_Hardness_ev	3.081
PM7_Global_Softness_ev	0.32456994482310936
PM7_Chemical_Potential_ev	-7.781
PM7_Electronigativity_ev	7.781
PM7_Back_Donation_Energy_ev	-0.77025
PM7_Electrophilicity_ev	9.825375040571243
OPENEYE_Name	[amino-[2-[4-[2-[4-[2-[4-[5-[amino(azaniumylidene)methyl]-6,7-dihydro-4~{H}-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]methylene]ammonium
SMILES	c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)c3cc4c(s3)CCN(C4)C(=[NH2+])N)OCC(=O)N5CCN(CC5)C(=O)c6cc7c(s6)CCN(C7)C(=[NH2+])N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(s1)CCN(C2)C(=[NH2])N)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(s1)CCN(C2)C(=[NH2])N
InChI	1/C36H44N10O6S2/c37-35(38)45-7-5-27-23(19-45)17-29(53-27)33(49)43-13-9-41(10-14-43)31(47)21-51-25-1-2-26(4-3-25)52-22-32(48)42-11-15-44(16-12-42)34(50)30-18-24-20-46(36(39)40)8-6-28(24)54-30/h1-4,17-18H,5-16,19-22H2,(H3,37,38)(H3,39,40)/p+2/fC36H46N10O6S2/h37-40H2/q+2
InChI_3D	1S/C36H46N10O6S2/c37-35(38)45-7-5-27-23(19-45)17-29(53-27)33(49)43-13-9-41(10-14-43)31(47)21-51-25-1-2-26(4-3-25)52-22-32(48)42-11-15-44(16-12-42)34(50)30-18-24-20-46(36(39)40)8-6-28(24)54-30/h1-4,17-18H,5-16,19-22,37-40H2
AuxInfo	1/1/N:1,2,3,4,23,24,25,26,31,32,33,34,27,28,29,30,5,6,21,22,35,36,7,8,9,10,13,14,11,12,17,18,15,16,19,20,37,45,38,46,41,42,39,40,43,44,49,50,47,48,51,52,53,54/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)/F:m/E:m/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;s1d3;s2d4;d5;d6;d7;d8;s11;s12;;;;;s7;s8;s13;s14;s23;s24;;;;;s27;s28;s29;s30;s17;s18;d19;d20;s15s27s28;s16s29s30;s17s31s32;s18s33s34;s19s21s25;s20s22s26;s19;s20;d15;d16;d17;d18;s9s35;s10s36;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s45;s45;s46;s46;s37;s38;/rC:9.7908,3.1125,0;10.2934,2.242,0;8.2883,2.2449,0;8.7909,1.3744,0;2.6938,-.3125,0;15.893,4.7906,0;1.736,-.0012,0;16.8508,4.4793,0;8.7907,3.1095,0;9.796,1.3685,0;3.2858,.5023,0;15.301,3.9758,0;1.736,1.0058,0;16.8508,3.4723,0;4.2858,.5024,0;14.301,3.9757,0;6.2907,3.9754,0;12.2961,.5026,0;-.8653,-.5013,0;19.4521,4.9793,0;.868,-.4978,0;17.7188,4.9759,0;.868,1.5138,0;17.7188,2.9643,0;0,1.0058,0;18.5868,3.4723,0;4.2833,2.233,0;5.7857,1.3657,0;14.3035,2.245,0;12.8011,3.1124,0;4.7858,3.1035,0;6.2882,2.2362,0;13.801,1.3746,0;12.2986,2.2419,0;7.2907,3.9755,0;11.2961,.5026,0;-.8639,-1.5013,0;20.3188,4.4806,0;4.7857,1.3684,0;13.801,3.1096,0;5.7907,3.1094,0;12.796,1.3687,0;;18.5868,4.4781,0;-1.732,-.0025,0;19.4507,5.9793,0;4.7859,-.3636,0;13.8009,4.8417,0;5.7906,4.8414,0;12.7962,-.3633,0;8.2907,3.9755,0;10.2961,.5025,0;2.6938,1.3169,0;15.893,3.1612,0;10.0401,3.5459,0;10.7934,2.2435,0;7.7883,2.2456,0;8.5397,.9421,0;2.8483,-.788,0;15.7385,5.2661,0;1.1888,-.8814,0;.5468,-.881,0;17.398,5.3594,0;18.04,5.3591,0;.5459,1.8962,0;1.1901,1.8962,0;18.0409,2.5819,0;17.3967,2.5819,0;-.4922,.918,0;-.1729,1.475,0;19.079,3.5601,0;18.7597,3.0031,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;14.6859,2.5672,0;14.6868,1.924,0;12.3314,3.2838,0;12.8888,3.6046,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;14.2712,1.2045,0;13.7161,.8818,0;11.9143,1.9219,0;11.9161,2.564,0;7.2907,4.4755,0;7.2907,3.4755,0;11.2961,.0026,0;11.2961,1.0026,0;-1.2965,-1.7519,0;20.7515,4.7312,0;-1.7328,.4975,0;-2.1647,-.2531,0;19.0173,6.2287,0;19.8833,6.2299,0;-.4305,-1.7506,0;20.3196,3.9806,0;
Duplicates	CHEMBL112197_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112197_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112197_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112197_s0_p7.sdf