CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185600_t1 (2527395)

Formula C₄₆H₅₅N₃O₇S

MW 794.02

InChIKey LKMLXHILGINOTA-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 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.2159

PSA 146.67

MR 232.977

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.6483

PM7_Total_Energy_ev -9194.13436

PM7_Electronic_Energy_ev -107847.43151

PM7_Dipole_Debye 10.70468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -1.538

PM7_COSMO_Area_square_ang 732.28

PM7_COSMO_Volue_cubic_ang 950.48

PM7_Electron_Affinity_ev 1.538

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.7657906302904025

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

SMILES c1cc(cc(c1)OC)C=C2C(=O)N(C(=O)S2)CC(=O)N3CCN(CC3)C(=O)C4(CCC5(CCC6(C7C=CC8=C(C(=O)C(=O)C=C8C7(CCC6(C5C4)C)C)C)C)C)C

Canonical_SMILES COc1cccc(c1)/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@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C

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

InChI_3D 1S/C46H55N3O7S/c1-28-31-11-12-35-44(4,32(31)25-33(50)38(28)52)16-18-46(6)36-26-43(3,14-13-42(36,2)15-17-45(35,46)5)40(54)48-21-19-47(20-22-48)37(51)27-49-39(53)34(57-41(49)55)24-29-9-8-10-30(23-29)56-7/h8-12,23-25,35-36H,13-22,26-27H2,1-7H3/b34-24-/t35-,36+,42+,43+,44-,45+,46-/m0/s1

AuxInfo 1/0/N:39,43,42,40,41,44,45,1,2,3,7,8,27,24,26,22,23,25,31,32,29,30,4,19,9,28,46,12,5,6,10,11,15,16,14,33,21,13,17,20,18,37,36,34,35,38,49,48,47,50,54,55,51,53,52,56,57/E:(19,20)(21,22)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;d9s10;d10;s12;s8;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;d13;s6s45;s16s18;s1;s2;s3;s4;s7;s8;s9;s14;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;/rC:6.6662,5.0297,0;5.6714,4.928,0;7.075,5.9481,0;5.49,6.6536,0;5.0812,5.7353,0;6.4889,6.7647,0;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;3.6815,4.7151,0;2.703,4.5086,0;3.514,3.1042,0;4.0868,5.6292,0;.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;6.935,-5.89,0;5.3078,-5.2649,0;1.2582,-4.4633,0;3.375,-2.944,0;5.0048,-3.557,0;7.8901,7.7828,0;1.7334,3.0126,0;2.5995,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;6.5316,-9.5211,0;1.96,5.1779,0;3.7218,2.126,0;.0014,-2.7476,0;.0014,3.0126,0;8.5294,-9.1973,0;6.8956,7.6782,0;4.1856,3.8511,0;6.9596,4.6248,0;5.4681,4.4712,0;7.5724,5.9989,0;5.1948,7.0572,0;8.4605,-5.6383,0;7.492,-4.4597,0;5.7458,-7.8798,0;6.4755,-4.6347,0;3.7923,6.0333,0;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;7.0179,-6.3831,0;6.8521,-5.3969,0;7.4281,-5.8071,0;5.7765,-5.4389,0;4.839,-5.0908,0;5.1337,-5.7336,0;.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;7.9424,7.2856,0;7.8378,8.2801,0;8.3874,7.8351,0;1.4834,3.4456,0;1.9834,2.5796,0;

Duplicates CHEMBL5185600_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185600_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185600_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185600_t1.sdf

Formula	C₄₆H₅₅N₃O₇S
MW	794.02
InChIKey	LKMLXHILGINOTA-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	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.2159
PSA	146.67
MR	232.977
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.6483
PM7_Total_Energy_ev	-9194.13436
PM7_Electronic_Energy_ev	-107847.43151
PM7_Dipole_Debye	10.70468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-1.538
PM7_COSMO_Area_square_ang	732.28
PM7_COSMO_Volue_cubic_ang	950.48
PM7_Electron_Affinity_ev	1.538
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.7657906302904025
OPENEYE_Name	(5~{Z})-3-[2-[4-[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carbonyl]piperazin-1-yl]-2-oxo-ethyl]-5-[(3-methoxyphenyl)methylene]thiazolidine-2,4-dione
SMILES	c1cc(cc(c1)OC)C=C2C(=O)N(C(=O)S2)CC(=O)N3CCN(CC3)C(=O)C4(CCC5(CCC6(C7C=CC8=C(C(=O)C(=O)C=C8C7(CCC6(C5C4)C)C)C)C)C)C
Canonical_SMILES	COc1cccc(c1)/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@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C
InChI	1/C46H55N3O7S/c1-28-31-11-12-35-44(4,32(31)25-33(50)38(28)52)16-18-46(6)36-26-43(3,14-13-42(36,2)15-17-45(35,46)5)40(54)48-21-19-47(20-22-48)37(51)27-49-39(53)34(57-41(49)55)24-29-9-8-10-30(23-29)56-7/h8-12,23-25,35-36H,13-22,26-27H2,1-7H3
InChI_3D	1S/C46H55N3O7S/c1-28-31-11-12-35-44(4,32(31)25-33(50)38(28)52)16-18-46(6)36-26-43(3,14-13-42(36,2)15-17-45(35,46)5)40(54)48-21-19-47(20-22-48)37(51)27-49-39(53)34(57-41(49)55)24-29-9-8-10-30(23-29)56-7/h8-12,23-25,35-36H,13-22,26-27H2,1-7H3/b34-24-/t35-,36+,42+,43+,44-,45+,46-/m0/s1
AuxInfo	1/0/N:39,43,42,40,41,44,45,1,2,3,7,8,27,24,26,22,23,25,31,32,29,30,4,19,9,28,46,12,5,6,10,11,15,16,14,33,21,13,17,20,18,37,36,34,35,38,49,48,47,50,54,55,51,53,52,56,57/E:(19,20)(21,22)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;d9s10;d10;s12;s8;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;d13;s6s45;s16s18;s1;s2;s3;s4;s7;s8;s9;s14;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;/rC:6.6662,5.0297,0;5.6714,4.928,0;7.075,5.9481,0;5.49,6.6536,0;5.0812,5.7353,0;6.4889,6.7647,0;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;3.6815,4.7151,0;2.703,4.5086,0;3.514,3.1042,0;4.0868,5.6292,0;.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;6.935,-5.89,0;5.3078,-5.2649,0;1.2582,-4.4633,0;3.375,-2.944,0;5.0048,-3.557,0;7.8901,7.7828,0;1.7334,3.0126,0;2.5995,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;6.5316,-9.5211,0;1.96,5.1779,0;3.7218,2.126,0;.0014,-2.7476,0;.0014,3.0126,0;8.5294,-9.1973,0;6.8956,7.6782,0;4.1856,3.8511,0;6.9596,4.6248,0;5.4681,4.4712,0;7.5724,5.9989,0;5.1948,7.0572,0;8.4605,-5.6383,0;7.492,-4.4597,0;5.7458,-7.8798,0;6.4755,-4.6347,0;3.7923,6.0333,0;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;7.0179,-6.3831,0;6.8521,-5.3969,0;7.4281,-5.8071,0;5.7765,-5.4389,0;4.839,-5.0908,0;5.1337,-5.7336,0;.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;7.9424,7.2856,0;7.8378,8.2801,0;8.3874,7.8351,0;1.4834,3.4456,0;1.9834,2.5796,0;
Duplicates	CHEMBL5185600_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185600_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185600_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185600_t1.sdf