CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196368_t1 (2539148)

Formula C₄₃H₅₁N₃O₇S

MW 753.95

InChIKey BAWNKYBMNYBRGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 112

Rotat_Bonds 6

Unbranched_Chain 1

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 5.95

logP 6.8003

PSA 150.58

MR 218.751

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.18799

PM7_Total_Energy_ev -8771.00934

PM7_Electronic_Energy_ev -101032.79351

PM7_Dipole_Debye 9.90895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.546

PM7_COSMO_Area_square_ang 686.74

PM7_COSMO_Volue_cubic_ang 893.02

PM7_Electron_Affinity_ev 1.546

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 3.7154823581200054

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-(2-furylmethylene)thiazolidine-2,4-dione

SMILES c1cc(oc1)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 O=C(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)CN1C(=O)S/C(=Cc2ccco2)/C1=O

InChI 1/C43H51N3O7S/c1-26-28-9-10-32-41(4,29(28)23-30(47)35(26)49)14-16-43(6)33-24-40(3,12-11-39(33,2)13-15-42(32,43)5)37(51)45-19-17-44(18-20-45)34(48)25-46-36(50)31(54-38(46)52)22-27-8-7-21-53-27/h7-10,21-23,32-33H,11-20,24-25H2,1-6H3

InChI_3D 1S/C43H51N3O7S/c1-26-28-9-10-32-41(4,29(28)23-30(47)35(26)49)14-16-43(6)33-24-40(3,12-11-39(33,2)13-15-42(32,43)5)37(51)45-19-17-44(18-20-45)34(48)25-46-36(50)31(54-38(46)52)22-27-8-7-21-53-27/h7-10,21-23,32-33H,11-20,24-25H2,1-6H3/b31-22-/t32-,33+,39+,40+,41-,42+,43-/m0/s1

AuxInfo 1/0/N:37,41,40,38,39,42,1,2,5,6,25,22,24,20,21,23,29,30,27,28,3,17,7,26,43,10,4,8,9,13,14,12,31,19,11,15,18,16,35,34,32,33,36,46,45,44,47,51,53,48,50,49,52,54/E:(17,18)(19,20)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;d7s8;d8;s10;s6;s7s11;;s14;;s4w14;;;;;;s20;s21;s22;;;;s27;s28;s26;s9s12s20;s12s21;s18s22s26;s24s25s31;s23s31s33;s10;s32;s33;s34;s35;s36;s19;s15s16s43;s18s27s28;s19s29s30;d13;d15;d16;d18;d19;s3s4;d11;s14s16;s1;s2;s3;s5;s6;s7;s12;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;/rC:6.5617,6.3976,0;5.5815,6.6029,0;6.6666,5.4032,0;5.0812,5.7353,0;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;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;5.7553,4.9904,0;8.5294,-9.1973,0;4.1856,3.8511,0;6.9328,6.7327,0;5.3774,7.0594,0;7.1004,5.1546,0;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;1.4834,3.4456,0;1.9834,2.5796,0;

Duplicates CHEMBL5196368_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196368_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196368_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196368_t1.sdf

Formula	C₄₃H₅₁N₃O₇S
MW	753.95
InChIKey	BAWNKYBMNYBRGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	112
Rotat_Bonds	6
Unbranched_Chain	1
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	5.95
logP	6.8003
PSA	150.58
MR	218.751
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.18799
PM7_Total_Energy_ev	-8771.00934
PM7_Electronic_Energy_ev	-101032.79351
PM7_Dipole_Debye	9.90895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.546
PM7_COSMO_Area_square_ang	686.74
PM7_COSMO_Volue_cubic_ang	893.02
PM7_Electron_Affinity_ev	1.546
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	3.7154823581200054
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-(2-furylmethylene)thiazolidine-2,4-dione
SMILES	c1cc(oc1)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	O=C(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)CN1C(=O)S/C(=Cc2ccco2)/C1=O
InChI	1/C43H51N3O7S/c1-26-28-9-10-32-41(4,29(28)23-30(47)35(26)49)14-16-43(6)33-24-40(3,12-11-39(33,2)13-15-42(32,43)5)37(51)45-19-17-44(18-20-45)34(48)25-46-36(50)31(54-38(46)52)22-27-8-7-21-53-27/h7-10,21-23,32-33H,11-20,24-25H2,1-6H3
InChI_3D	1S/C43H51N3O7S/c1-26-28-9-10-32-41(4,29(28)23-30(47)35(26)49)14-16-43(6)33-24-40(3,12-11-39(33,2)13-15-42(32,43)5)37(51)45-19-17-44(18-20-45)34(48)25-46-36(50)31(54-38(46)52)22-27-8-7-21-53-27/h7-10,21-23,32-33H,11-20,24-25H2,1-6H3/b31-22-/t32-,33+,39+,40+,41-,42+,43-/m0/s1
AuxInfo	1/0/N:37,41,40,38,39,42,1,2,5,6,25,22,24,20,21,23,29,30,27,28,3,17,7,26,43,10,4,8,9,13,14,12,31,19,11,15,18,16,35,34,32,33,36,46,45,44,47,51,53,48,50,49,52,54/E:(17,18)(19,20)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;d7s8;d8;s10;s6;s7s11;;s14;;s4w14;;;;;;s20;s21;s22;;;;s27;s28;s26;s9s12s20;s12s21;s18s22s26;s24s25s31;s23s31s33;s10;s32;s33;s34;s35;s36;s19;s15s16s43;s18s27s28;s19s29s30;d13;d15;d16;d18;d19;s3s4;d11;s14s16;s1;s2;s3;s5;s6;s7;s12;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;/rC:6.5617,6.3976,0;5.5815,6.6029,0;6.6666,5.4032,0;5.0812,5.7353,0;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;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;5.7553,4.9904,0;8.5294,-9.1973,0;4.1856,3.8511,0;6.9328,6.7327,0;5.3774,7.0594,0;7.1004,5.1546,0;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;1.4834,3.4456,0;1.9834,2.5796,0;
Duplicates	CHEMBL5196368_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196368_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196368_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196368_t1.sdf