CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195606_t0 (2538342)

Formula C₄₆H₅₅N₃O₇S

MW 794.02

InChIKey NJDQIKWLOKTGFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 57

Number_Rings 8

Number_Bonds 119

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.76

logP 7.8427

PSA 149.83

MR 233.875

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.56597

PM7_Total_Energy_ev -9194.50005

PM7_Electronic_Energy_ev -107453.21916

PM7_Dipole_Debye 9.03713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 736.92

PM7_COSMO_Volue_cubic_ang 952.25

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 3.2734334157056564

OPENEYE_Name (5~{Z})-3-[2-[4-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carbonyl]piperazin-1-yl]-2-oxo-ethyl]-5-[(4-methoxyphenyl)methylene]thiazolidine-2,4-dione

SMILES c1cc(ccc1C=C2C(=O)N(C(=O)S2)CC(=O)N3CCN(CC3)C(=O)C4(CCC5(CCC6(C7=CC=C8C(=CC(=O)C(=C8C)O)C7(CCC6(C5C4)C)C)C)C)C)OC

Canonical_SMILES COc1ccc(cc1)/C=C/1SC(=O)N(C1=O)CC(=O)N1CCN(CC1)C(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C

InChI 1/C46H55N3O7S/c1-28-31-12-13-35-44(4,32(31)25-33(50)38(28)52)17-19-46(6)36-26-43(3,15-14-42(36,2)16-18-45(35,46)5)40(54)48-22-20-47(21-23-48)37(51)27-49-39(53)34(57-41(49)55)24-29-8-10-30(56-7)11-9-29/h8-13,24-25,36,52H,14-23,26-27H2,1-7H3

InChI_3D 1S/C46H55N3O7S/c1-28-31-12-13-35-44(4,32(31)25-33(50)38(28)52)17-19-46(6)36-26-43(3,15-14-42(36,2)16-18-45(35,46)5)40(54)48-22-20-47(21-23-48)37(51)27-49-39(53)34(57-41(49)55)24-29-8-10-30(56-7)11-9-29/h8-13,24-25,36,52H,14-23,26-27H2,1-7H3/b34-24-/t36-,42-,43-,44+,45-,46+/m1/s1

AuxInfo 1/0/N:39,43,42,40,41,44,45,1,2,3,4,7,8,27,24,26,22,23,25,31,32,29,30,19,9,28,46,12,5,6,10,11,15,16,14,33,21,13,17,20,18,37,36,34,35,38,49,48,47,50,54,55,51,53,52,56,57/E:(8,9)(10,11)(20,21)(22,23)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;d7;d9s10;s10;d12;d8;s9s13;;s16;;s5w16;;;;;;s22;s23;s24;;;;s29;s30;s28;s11s14s22;s14s23;s20s24s28;s26s27s33;s25s33s35;s12;s34;s35;s36;s37;s38;;s21;s17s18s46;s20s29s30;s21s31s32;d15;d17;d18;d20;d21;s13;s6s45;s16s18;s1;s2;s3;s4;s7;s8;s9;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s55;/rC:-3.7491,6.6507,0;-3.9331,4.9254,0;-4.7486,6.7573,0;-4.9326,5.032,0;-3.3464,5.7353,0;-5.3454,5.9485,0;7.9672,-5.7198,0;7.3177,-4.9283,0;6.2391,-7.7978,0;7.6074,-6.6761,0;6.5967,-6.8419,0;8.2595,-7.4662,0;7.8972,-8.4224,0;6.303,-5.104,0;6.8856,-8.5858,0;-1.9467,4.7151,0;-.9682,4.5086,0;-1.7792,3.1042,0;-2.352,5.6292,0;.8674,-2.2476,0;.8674,2.5126,0;4.9535,-6.2273,0;6.0096,-3.3794,0;2.7282,-2.1744,0;4.3046,-5.4512,0;5.3643,-2.5975,0;3.7187,-2.0038,0;3.0268,-3.8895,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.012,-3.7176,0;5.9489,-6.0557,0;5.6558,-4.3274,0;2.3829,-3.1226,0;4.3605,-2.7746,0;4.6556,-4.4941,0;9.246,-7.303,0;5.3103,-5.2862,0;7.3809,-4.0335,0;1.2582,-4.4633,0;3.375,-2.944,0;5.0048,-3.557,0;-6.7451,6.9687,0;.0014,3.0126,0;-.8647,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;6.5316,-9.5211,0;-.2252,5.1779,0;-1.987,2.126,0;.0014,-2.7476,0;1.7334,3.0126,0;8.5294,-9.1973,0;-6.3398,6.0545,0;-2.4508,3.8511,0;-3.454,7.0543,0;-3.7297,4.4687,0;-4.9499,7.2149,0;-5.2259,4.6271,0;8.4605,-5.6383,0;7.492,-4.4597,0;5.7458,-7.8798,0;-2.0575,6.0333,0;5.123,-6.6977,0;4.5199,-6.4762,0;6.3341,-2.999,0;6.4406,-3.6329,0;2.2359,-2.0869,0;2.7296,-1.6744,0;3.9824,-5.8336,0;3.8721,-5.2002,0;5.1945,-2.1272,0;5.7987,-2.3499,0;3.5495,-1.5333,0;4.1526,-1.7555,0;3.1973,-4.3595,0;2.5937,-4.1393,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8391,-4.1868,0;9.3276,-7.7963,0;9.1645,-6.8097,0;9.7393,-7.2214,0;4.9255,-5.6055,0;5.6951,-4.9669,0;4.991,-4.9014,0;7.2969,-3.5406,0;7.4649,-4.5263,0;7.8738,-3.9495,0;.8752,-4.142,0;1.6413,-4.7847,0;.9369,-4.8464,0;3.4596,-3.4368,0;3.2903,-2.4512,0;2.8822,-3.0286,0;4.5363,-3.3824,0;5.4734,-3.7317,0;5.1795,-3.0885,0;-6.2881,7.1714,0;-7.2022,6.766,0;-6.9478,7.4258,0;.2514,3.4456,0;-.2486,2.5796,0;9.0229,-9.1172,0;

Duplicates CHEMBL5195606_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195606_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195606_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195606_t0.sdf

Formula	C₄₆H₅₅N₃O₇S
MW	794.02
InChIKey	NJDQIKWLOKTGFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	57
Number_Rings	8
Number_Bonds	119
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.76
logP	7.8427
PSA	149.83
MR	233.875
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.56597
PM7_Total_Energy_ev	-9194.50005
PM7_Electronic_Energy_ev	-107453.21916
PM7_Dipole_Debye	9.03713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	736.92
PM7_COSMO_Volue_cubic_ang	952.25
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	3.2734334157056564
OPENEYE_Name	(5~{Z})-3-[2-[4-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carbonyl]piperazin-1-yl]-2-oxo-ethyl]-5-[(4-methoxyphenyl)methylene]thiazolidine-2,4-dione
SMILES	c1cc(ccc1C=C2C(=O)N(C(=O)S2)CC(=O)N3CCN(CC3)C(=O)C4(CCC5(CCC6(C7=CC=C8C(=CC(=O)C(=C8C)O)C7(CCC6(C5C4)C)C)C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/1SC(=O)N(C1=O)CC(=O)N1CCN(CC1)C(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C
InChI	1/C46H55N3O7S/c1-28-31-12-13-35-44(4,32(31)25-33(50)38(28)52)17-19-46(6)36-26-43(3,15-14-42(36,2)16-18-45(35,46)5)40(54)48-22-20-47(21-23-48)37(51)27-49-39(53)34(57-41(49)55)24-29-8-10-30(56-7)11-9-29/h8-13,24-25,36,52H,14-23,26-27H2,1-7H3
InChI_3D	1S/C46H55N3O7S/c1-28-31-12-13-35-44(4,32(31)25-33(50)38(28)52)17-19-46(6)36-26-43(3,15-14-42(36,2)16-18-45(35,46)5)40(54)48-22-20-47(21-23-48)37(51)27-49-39(53)34(57-41(49)55)24-29-8-10-30(56-7)11-9-29/h8-13,24-25,36,52H,14-23,26-27H2,1-7H3/b34-24-/t36-,42-,43-,44+,45-,46+/m1/s1
AuxInfo	1/0/N:39,43,42,40,41,44,45,1,2,3,4,7,8,27,24,26,22,23,25,31,32,29,30,19,9,28,46,12,5,6,10,11,15,16,14,33,21,13,17,20,18,37,36,34,35,38,49,48,47,50,54,55,51,53,52,56,57/E:(8,9)(10,11)(20,21)(22,23)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;d7;d9s10;s10;d12;d8;s9s13;;s16;;s5w16;;;;;;s22;s23;s24;;;;s29;s30;s28;s11s14s22;s14s23;s20s24s28;s26s27s33;s25s33s35;s12;s34;s35;s36;s37;s38;;s21;s17s18s46;s20s29s30;s21s31s32;d15;d17;d18;d20;d21;s13;s6s45;s16s18;s1;s2;s3;s4;s7;s8;s9;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s55;/rC:-3.7491,6.6507,0;-3.9331,4.9254,0;-4.7486,6.7573,0;-4.9326,5.032,0;-3.3464,5.7353,0;-5.3454,5.9485,0;7.9672,-5.7198,0;7.3177,-4.9283,0;6.2391,-7.7978,0;7.6074,-6.6761,0;6.5967,-6.8419,0;8.2595,-7.4662,0;7.8972,-8.4224,0;6.303,-5.104,0;6.8856,-8.5858,0;-1.9467,4.7151,0;-.9682,4.5086,0;-1.7792,3.1042,0;-2.352,5.6292,0;.8674,-2.2476,0;.8674,2.5126,0;4.9535,-6.2273,0;6.0096,-3.3794,0;2.7282,-2.1744,0;4.3046,-5.4512,0;5.3643,-2.5975,0;3.7187,-2.0038,0;3.0268,-3.8895,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.012,-3.7176,0;5.9489,-6.0557,0;5.6558,-4.3274,0;2.3829,-3.1226,0;4.3605,-2.7746,0;4.6556,-4.4941,0;9.246,-7.303,0;5.3103,-5.2862,0;7.3809,-4.0335,0;1.2582,-4.4633,0;3.375,-2.944,0;5.0048,-3.557,0;-6.7451,6.9687,0;.0014,3.0126,0;-.8647,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;6.5316,-9.5211,0;-.2252,5.1779,0;-1.987,2.126,0;.0014,-2.7476,0;1.7334,3.0126,0;8.5294,-9.1973,0;-6.3398,6.0545,0;-2.4508,3.8511,0;-3.454,7.0543,0;-3.7297,4.4687,0;-4.9499,7.2149,0;-5.2259,4.6271,0;8.4605,-5.6383,0;7.492,-4.4597,0;5.7458,-7.8798,0;-2.0575,6.0333,0;5.123,-6.6977,0;4.5199,-6.4762,0;6.3341,-2.999,0;6.4406,-3.6329,0;2.2359,-2.0869,0;2.7296,-1.6744,0;3.9824,-5.8336,0;3.8721,-5.2002,0;5.1945,-2.1272,0;5.7987,-2.3499,0;3.5495,-1.5333,0;4.1526,-1.7555,0;3.1973,-4.3595,0;2.5937,-4.1393,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8391,-4.1868,0;9.3276,-7.7963,0;9.1645,-6.8097,0;9.7393,-7.2214,0;4.9255,-5.6055,0;5.6951,-4.9669,0;4.991,-4.9014,0;7.2969,-3.5406,0;7.4649,-4.5263,0;7.8738,-3.9495,0;.8752,-4.142,0;1.6413,-4.7847,0;.9369,-4.8464,0;3.4596,-3.4368,0;3.2903,-2.4512,0;2.8822,-3.0286,0;4.5363,-3.3824,0;5.4734,-3.7317,0;5.1795,-3.0885,0;-6.2881,7.1714,0;-7.2022,6.766,0;-6.9478,7.4258,0;.2514,3.4456,0;-.2486,2.5796,0;9.0229,-9.1172,0;
Duplicates	CHEMBL5195606_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195606_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195606_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195606_t0.sdf