CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195404_t1 (2538118)

Formula C₄₃H₅₈N₃O₁₄S₂

MW 905.06

InChIKey DAPUJQQUHBHRAO-DUVNQZGANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 122

Number_Heavy_Atoms 62

Number_Rings 5

Number_Bonds 126

Rotat_Bonds 27

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 17

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 0.78

logP 5.4562

PSA 278.81

MR 239.042

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.20052

PM7_Total_Energy_ev -11110.66215

PM7_Electronic_Energy_ev -142119.57354

PM7_Dipole_Debye 28.36736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.391

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 767.63

PM7_COSMO_Volue_cubic_ang 1077.15

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 6.391

PM7_Energy_Gap_ev 5.632

PM7_Global_Hardness_ev 2.816

PM7_Global_Softness_ev 0.35511363636363635

PM7_Chemical_Potential_ev -3.575

PM7_Electronigativity_ev 3.575

PM7_Back_Donation_Energy_ev -0.704

PM7_Electrophilicity_ev 2.269287109375

OPENEYE_Name (2~{Z})-2-[(2~{E},4~{E})-5-[3,3-dimethyl-1-[6-oxo-6-[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethylamino]hexyl]-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate

SMILES c1cc(cc2c1[N+](=C(C2(C)C)C=CC=CC=C3C(c4cc(ccc4N3CC)S(=O)(=O)[O-])(C)C)CCCCCC(=O)NCCOCCOC5C(C(C(C(O5)CO)O)O)O)S(=O)(=O)[O-]

Canonical_SMILES OC[C@@H]1O[C@H](OCCOCCNC(=O)CCCCC[N]2=C(/C=C/C=C/C=C/3N(CC)c4c(C3(C)C)cc(cc4)S(=O)(=O)O)C(c3c2ccc(c3)S(=O)(=O)O)(C)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C43H59N3O14S2/c1-6-45-32-18-16-28(61(52,53)54)25-30(32)42(2,3)35(45)13-9-7-10-14-36-43(4,5)31-26-29(62(55,56)57)17-19-33(31)46(36)21-12-8-11-15-37(48)44-20-22-58-23-24-59-41-40(51)39(50)38(49)34(27-47)60-41/h7,9-10,13-14,16-19,25-26,34,38-41,47,49-51H,6,8,11-12,15,20-24,27H2,1-5H3,(H2-,44,48,52,53,54,55,56,57)/p-1/fC43H58N3O14S2/h44H/q-1

InChI_3D 1S/C43H60N3O14S2/c1-6-45-32-18-16-28(61(52,53)54)25-30(32)42(2,3)35(45)13-9-7-10-14-36-43(4,5)31-26-29(62(55,56)57)17-19-33(31)46(36)21-12-8-11-15-37(48)44-20-22-58-23-24-59-41-40(51)39(50)38(49)34(27-47)60-41/h7,9-10,13-14,16-19,25-26,34,38-41,47,49-51H,6,8,11-12,15,20-24,27H2,1-5H3,(H,44,48)(H,52,53,54)(H,55,56,57)/b9-7+,14-10+,35-13-/t34-,38+,39-,40-,41-/m0/s1

AuxInfo 1/2/N:32,30,31,28,29,39,19,36,18,17,35,37,16,15,33,4,3,2,1,40,38,41,43,42,6,5,34,11,12,8,7,10,9,24,14,13,20,22,21,23,25,27,26,46,45,44,57,48,55,54,56,47,49,50,51,52,58,60,59,53,61,62/E:(2,3)(4,5)(52,53,54)(55,56,57)/F:m/E:m/CRV:46+1,57-1,61.6,62.6/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNO-OOOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;s13;w14;w15;s16;s17w18;;;s21;s21;s22;s23;s7s13;s8s14;s26;s26;s27;s27;;s20;s24;s33;s35;s36;s37;s32;;s40;;s42;s9d13s38;s10s14s39;s20s40;;d20;;;;;s24s25;s21;s22;s23;s34;;s25s42;s41s43;s11s47d49d50;s12d51d52s58;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s54;s55;s56;s57;/rC:.868,1.5138,0;8.8683,5.7003,0;0,1.0058,0;9.7421,6.1982,0;.868,-.4978,0;10.6105,4.6947,0;1.736,-.0012,0;9.7465,4.1912,0;1.736,1.0058,0;8.8743,4.6946,0;10.6133,5.6954,0;;3.2858,.5023,0;8.5356,3.1007,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;4.5478,7.0233,0;6.8502,15.9591,0;7.7364,15.4957,0;6.0027,15.4283,0;7.7754,14.4912,0;6.0417,14.4238,0;2.6938,-.3125,0;9.5373,3.2061,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.5374,2.2061,0;11.2777,3.0235,0;7.3557,5.2066,0;4.2388,6.0722,0;8.4437,12.8739,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;7.1479,4.2284,0;4.1877,8.7175,0;4.4967,9.6685,0;5.4237,12.5217,0;5.1147,11.5706,0;2.6938,1.3169,0;8.1261,4.0206,0;3.8787,7.7664,0;12.3466,6.6931,0;5.526,7.2312,0;11.9788,5.3275,0;10.9811,7.0609,0;-.3641,-1.3666,0;-1.3666,.3641,0;6.9283,13.9502,0;5.6754,17.2561,0;8.2674,17.1632,0;4.292,15.0593,0;8.8256,11.9497,0;-1.7306,-1.0025,0;5.7327,13.4728,0;4.8057,10.6196,0;11.4799,6.1942,0;-.8653,-.5013,0;.868,2.0138,0;8.4352,5.9503,0;-.4337,1.2545,0;9.7436,6.6982,0;.8677,-.9978,0;11.0436,4.445,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;7.1561,16.3546,0;8.2318,15.4285,0;5.8144,15.8915,0;8.2639,14.5981,0;5.5465,14.4924,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;9.0374,2.206,0;10.0374,2.2062,0;9.5375,1.7061,0;11.2255,2.5262,0;11.3299,3.5207,0;11.775,2.9713,0;6.8666,5.3105,0;7.8448,5.1027,0;7.4596,5.6957,0;4.7144,5.9177,0;3.7633,6.2267,0;8.9058,13.0648,0;7.9816,12.6829,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;7.044,3.7393,0;6.6588,4.3323,0;4.6632,8.563,0;3.7122,8.872,0;4.0212,9.823,0;4.9722,9.514,0;4.9482,12.6762,0;5.8992,12.3672,0;5.5902,11.4161,0;4.6392,11.7251,0;3.3896,7.6624,0;5.8284,17.7321,0;8.7558,17.27,0;3.9563,15.4299,0;9.3213,11.884,0;

Duplicates CHEMBL5195404_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195404_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195404_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195404_t1.sdf

Formula	C₄₃H₅₈N₃O₁₄S₂
MW	905.06
InChIKey	DAPUJQQUHBHRAO-DUVNQZGANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	122
Number_Heavy_Atoms	62
Number_Rings	5
Number_Bonds	126
Rotat_Bonds	27
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	17
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	0.78
logP	5.4562
PSA	278.81
MR	239.042
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.20052
PM7_Total_Energy_ev	-11110.66215
PM7_Electronic_Energy_ev	-142119.57354
PM7_Dipole_Debye	28.36736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.391
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	767.63
PM7_COSMO_Volue_cubic_ang	1077.15
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	6.391
PM7_Energy_Gap_ev	5.632
PM7_Global_Hardness_ev	2.816
PM7_Global_Softness_ev	0.35511363636363635
PM7_Chemical_Potential_ev	-3.575
PM7_Electronigativity_ev	3.575
PM7_Back_Donation_Energy_ev	-0.704
PM7_Electrophilicity_ev	2.269287109375
OPENEYE_Name	(2~{Z})-2-[(2~{E},4~{E})-5-[3,3-dimethyl-1-[6-oxo-6-[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethylamino]hexyl]-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate
SMILES	c1cc(cc2c1[N+](=C(C2(C)C)C=CC=CC=C3C(c4cc(ccc4N3CC)S(=O)(=O)[O-])(C)C)CCCCCC(=O)NCCOCCOC5C(C(C(C(O5)CO)O)O)O)S(=O)(=O)[O-]
Canonical_SMILES	OC[C@@H]1O[C@H](OCCOCCNC(=O)CCCCC[N]2=C(/C=C/C=C/C=C/3N(CC)c4c(C3(C)C)cc(cc4)S(=O)(=O)O)C(c3c2ccc(c3)S(=O)(=O)O)(C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C43H59N3O14S2/c1-6-45-32-18-16-28(61(52,53)54)25-30(32)42(2,3)35(45)13-9-7-10-14-36-43(4,5)31-26-29(62(55,56)57)17-19-33(31)46(36)21-12-8-11-15-37(48)44-20-22-58-23-24-59-41-40(51)39(50)38(49)34(27-47)60-41/h7,9-10,13-14,16-19,25-26,34,38-41,47,49-51H,6,8,11-12,15,20-24,27H2,1-5H3,(H2-,44,48,52,53,54,55,56,57)/p-1/fC43H58N3O14S2/h44H/q-1
InChI_3D	1S/C43H60N3O14S2/c1-6-45-32-18-16-28(61(52,53)54)25-30(32)42(2,3)35(45)13-9-7-10-14-36-43(4,5)31-26-29(62(55,56)57)17-19-33(31)46(36)21-12-8-11-15-37(48)44-20-22-58-23-24-59-41-40(51)39(50)38(49)34(27-47)60-41/h7,9-10,13-14,16-19,25-26,34,38-41,47,49-51H,6,8,11-12,15,20-24,27H2,1-5H3,(H,44,48)(H,52,53,54)(H,55,56,57)/b9-7+,14-10+,35-13-/t34-,38+,39-,40-,41-/m0/s1
AuxInfo	1/2/N:32,30,31,28,29,39,19,36,18,17,35,37,16,15,33,4,3,2,1,40,38,41,43,42,6,5,34,11,12,8,7,10,9,24,14,13,20,22,21,23,25,27,26,46,45,44,57,48,55,54,56,47,49,50,51,52,58,60,59,53,61,62/E:(2,3)(4,5)(52,53,54)(55,56,57)/F:m/E:m/CRV:46+1,57-1,61.6,62.6/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNO-OOOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;s13;w14;w15;s16;s17w18;;;s21;s21;s22;s23;s7s13;s8s14;s26;s26;s27;s27;;s20;s24;s33;s35;s36;s37;s32;;s40;;s42;s9d13s38;s10s14s39;s20s40;;d20;;;;;s24s25;s21;s22;s23;s34;;s25s42;s41s43;s11s47d49d50;s12d51d52s58;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s54;s55;s56;s57;/rC:.868,1.5138,0;8.8683,5.7003,0;0,1.0058,0;9.7421,6.1982,0;.868,-.4978,0;10.6105,4.6947,0;1.736,-.0012,0;9.7465,4.1912,0;1.736,1.0058,0;8.8743,4.6946,0;10.6133,5.6954,0;;3.2858,.5023,0;8.5356,3.1007,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;4.5478,7.0233,0;6.8502,15.9591,0;7.7364,15.4957,0;6.0027,15.4283,0;7.7754,14.4912,0;6.0417,14.4238,0;2.6938,-.3125,0;9.5373,3.2061,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.5374,2.2061,0;11.2777,3.0235,0;7.3557,5.2066,0;4.2388,6.0722,0;8.4437,12.8739,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;7.1479,4.2284,0;4.1877,8.7175,0;4.4967,9.6685,0;5.4237,12.5217,0;5.1147,11.5706,0;2.6938,1.3169,0;8.1261,4.0206,0;3.8787,7.7664,0;12.3466,6.6931,0;5.526,7.2312,0;11.9788,5.3275,0;10.9811,7.0609,0;-.3641,-1.3666,0;-1.3666,.3641,0;6.9283,13.9502,0;5.6754,17.2561,0;8.2674,17.1632,0;4.292,15.0593,0;8.8256,11.9497,0;-1.7306,-1.0025,0;5.7327,13.4728,0;4.8057,10.6196,0;11.4799,6.1942,0;-.8653,-.5013,0;.868,2.0138,0;8.4352,5.9503,0;-.4337,1.2545,0;9.7436,6.6982,0;.8677,-.9978,0;11.0436,4.445,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;7.1561,16.3546,0;8.2318,15.4285,0;5.8144,15.8915,0;8.2639,14.5981,0;5.5465,14.4924,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;9.0374,2.206,0;10.0374,2.2062,0;9.5375,1.7061,0;11.2255,2.5262,0;11.3299,3.5207,0;11.775,2.9713,0;6.8666,5.3105,0;7.8448,5.1027,0;7.4596,5.6957,0;4.7144,5.9177,0;3.7633,6.2267,0;8.9058,13.0648,0;7.9816,12.6829,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;7.044,3.7393,0;6.6588,4.3323,0;4.6632,8.563,0;3.7122,8.872,0;4.0212,9.823,0;4.9722,9.514,0;4.9482,12.6762,0;5.8992,12.3672,0;5.5902,11.4161,0;4.6392,11.7251,0;3.3896,7.6624,0;5.8284,17.7321,0;8.7558,17.27,0;3.9563,15.4299,0;9.3213,11.884,0;
Duplicates	CHEMBL5195404_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195404_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195404_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195404_t1.sdf