CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192712_t0 (2535131)

Formula C₄₆H₅₃N₃O₈S

MW 808

InChIKey ZMDJUJITIFCSRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 9

Number_Bonds 119

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.63

logP 7.5628

PSA 159.06

MR 233.446

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.60043

PM7_Total_Energy_ev -9462.13345

PM7_Electronic_Energy_ev -109839.48649

PM7_Dipole_Debye 9.02841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 732.57

PM7_COSMO_Volue_cubic_ang 949.82

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 3.2855112575507963

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-(1,3-benzodioxol-5-ylmethylene)thiazolidine-2,4-dione

SMILES c1cc2c(cc1C=C3C(=O)N(C(=O)S3)CC(=O)N4CCN(CC4)C(=O)C5(CCC6(CCC7(C8=CC=C9C(=CC(=O)C(=C9C)O)C8(CCC7(C6C5)C)C)C)C)C)OCO2

Canonical_SMILES C[C@]1(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)C(=O)N1CCN(CC1)C(=O)CN1C(=O)S/C(=Cc2ccc3c(c2)OCO3)/C1=O

InChI 1/C46H53N3O8S/c1-27-29-8-10-35-44(4,30(29)23-31(50)38(27)52)14-16-46(6)36-24-43(3,12-11-42(36,2)13-15-45(35,46)5)40(54)48-19-17-47(18-20-48)37(51)25-49-39(53)34(58-41(49)55)22-28-7-9-32-33(21-28)57-26-56-32/h7-10,21-23,36,52H,11-20,24-26H2,1-6H3

InChI_3D 1S/C46H53N3O8S/c1-27-29-8-10-35-44(4,30(29)23-31(50)38(27)52)14-16-46(6)36-24-43(3,12-11-42(36,2)13-15-45(35,46)5)40(54)48-19-17-47(18-20-48)37(51)25-49-39(53)34(58-41(49)55)22-28-7-9-32-33(21-28)57-26-56-32/h7-10,21-23,36,52H,11-20,24-26H2,1-6H3/b34-22-/t36-,42-,43-,44+,45-,46+/m1/s1

AuxInfo 1/0/N:40,44,43,41,42,45,1,7,2,8,27,24,26,22,23,25,31,32,29,30,3,19,9,28,46,33,12,4,10,11,15,5,6,16,14,34,21,13,17,20,18,38,37,35,36,39,49,48,47,50,54,57,51,53,52,55,56,58/E:(17,18)(19,20)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;d7;d9s10;s10;d12;d8;s9s13;;s16;;s4w16;;;;;;s22;s23;s24;;;;s29;s30;;s28;s11s14s22;s14s23;s20s24s28;s26s27s34;s25s34s36;s12;s35;s36;s37;s38;s39;s21;s17s18s46;s20s29s30;s21s31s32;d15;d17;d18;d20;d21;s5s33;s6s33;s13;s16s18;s1;s2;s3;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;s33;s34;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s57;/rC:5.4902,6.6542,0;6.4897,6.7653,0;5.6717,4.9275,0;5.0812,5.7353,0;7.0762,5.9483,0;6.6667,5.0282,0;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;8.2873,4.858,0;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;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;8.0777,5.843,0;7.4151,4.3543,0;8.5294,-9.1973,0;4.1856,3.8511,0;5.195,7.0578,0;6.693,7.2221,0;5.4682,4.4708,0;8.4605,-5.6383,0;7.492,-4.4597,0;5.7458,-7.8798,0;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;8.7628,5.0126,0;8.4907,4.4013,0;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;1.4834,3.4456,0;1.9834,2.5796,0;9.0229,-9.1172,0;

Duplicates CHEMBL5192712_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192712_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192712_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192712_t0.sdf

Formula	C₄₆H₅₃N₃O₈S
MW	808
InChIKey	ZMDJUJITIFCSRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	9
Number_Bonds	119
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.63
logP	7.5628
PSA	159.06
MR	233.446
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.60043
PM7_Total_Energy_ev	-9462.13345
PM7_Electronic_Energy_ev	-109839.48649
PM7_Dipole_Debye	9.02841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	732.57
PM7_COSMO_Volue_cubic_ang	949.82
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	3.2855112575507963
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-(1,3-benzodioxol-5-ylmethylene)thiazolidine-2,4-dione
SMILES	c1cc2c(cc1C=C3C(=O)N(C(=O)S3)CC(=O)N4CCN(CC4)C(=O)C5(CCC6(CCC7(C8=CC=C9C(=CC(=O)C(=C9C)O)C8(CCC7(C6C5)C)C)C)C)C)OCO2
Canonical_SMILES	C[C@]1(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)C(=O)N1CCN(CC1)C(=O)CN1C(=O)S/C(=Cc2ccc3c(c2)OCO3)/C1=O
InChI	1/C46H53N3O8S/c1-27-29-8-10-35-44(4,30(29)23-31(50)38(27)52)14-16-46(6)36-24-43(3,12-11-42(36,2)13-15-45(35,46)5)40(54)48-19-17-47(18-20-48)37(51)25-49-39(53)34(58-41(49)55)22-28-7-9-32-33(21-28)57-26-56-32/h7-10,21-23,36,52H,11-20,24-26H2,1-6H3
InChI_3D	1S/C46H53N3O8S/c1-27-29-8-10-35-44(4,30(29)23-31(50)38(27)52)14-16-46(6)36-24-43(3,12-11-42(36,2)13-15-45(35,46)5)40(54)48-19-17-47(18-20-48)37(51)25-49-39(53)34(58-41(49)55)22-28-7-9-32-33(21-28)57-26-56-32/h7-10,21-23,36,52H,11-20,24-26H2,1-6H3/b34-22-/t36-,42-,43-,44+,45-,46+/m1/s1
AuxInfo	1/0/N:40,44,43,41,42,45,1,7,2,8,27,24,26,22,23,25,31,32,29,30,3,19,9,28,46,33,12,4,10,11,15,5,6,16,14,34,21,13,17,20,18,38,37,35,36,39,49,48,47,50,54,57,51,53,52,55,56,58/E:(17,18)(19,20)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;d7;d9s10;s10;d12;d8;s9s13;;s16;;s4w16;;;;;;s22;s23;s24;;;;s29;s30;;s28;s11s14s22;s14s23;s20s24s28;s26s27s34;s25s34s36;s12;s35;s36;s37;s38;s39;s21;s17s18s46;s20s29s30;s21s31s32;d15;d17;d18;d20;d21;s5s33;s6s33;s13;s16s18;s1;s2;s3;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;s33;s34;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s57;/rC:5.4902,6.6542,0;6.4897,6.7653,0;5.6717,4.9275,0;5.0812,5.7353,0;7.0762,5.9483,0;6.6667,5.0282,0;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;8.2873,4.858,0;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;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;8.0777,5.843,0;7.4151,4.3543,0;8.5294,-9.1973,0;4.1856,3.8511,0;5.195,7.0578,0;6.693,7.2221,0;5.4682,4.4708,0;8.4605,-5.6383,0;7.492,-4.4597,0;5.7458,-7.8798,0;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;8.7628,5.0126,0;8.4907,4.4013,0;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;1.4834,3.4456,0;1.9834,2.5796,0;9.0229,-9.1172,0;
Duplicates	CHEMBL5192712_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192712_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192712_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192712_t0.sdf