CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107887_s0 (8441)

Formula C₄₀H₄₈O₁₄

MW 752.81

InChIKey YMCWRAZPUCCIQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.95

logP 3.0006

PSA 215.58

MR 190.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -553.93949

PM7_Total_Energy_ev -9695.48279

PM7_Electronic_Energy_ev -110816.09074

PM7_Dipole_Debye 4.22893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -2.075

PM7_COSMO_Area_square_ang 687.68

PM7_COSMO_Volue_cubic_ang 860.14

PM7_Electron_Affinity_ev 2.075

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -5.579

PM7_Electronigativity_ev 5.579

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 4.441387128995434

OPENEYE_Name (7~{S},9~{S})-9-acetyl-6,9,11-trihydroxy-7-[(2~{R},4~{S},5~{S},6~{S})-4-hydroxy-5-[[(2~{R},4~{S},5~{R})-4-hydroxy-5-[[(2~{S},6~{S})-6-methyl-5-oxo-tetrahydropyran-2-yl]methyl]tetrahydropyran-2-yl]methyl]-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)C)O)OC5CC(C(C(O5)C)CC6CC(C(CO6)CC7CCC(=O)C(O7)C)O)O)O)C2=O

Canonical_SMILES COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1C[C@H](O)[C@@H]([C@@H](O1)C)C[C@H]1OC[C@H]([C@H](C1)O)C[C@@H]1CCC(=O)[C@@H](O1)C)C[C@](C2)(O)C(=O)C

InChI 1/C40H48O14/c1-17-24(11-22-12-27(43)20(16-51-22)10-21-8-9-26(42)18(2)52-21)28(44)13-31(53-17)54-30-15-40(49,19(3)41)14-25-33(30)39(48)35-34(37(25)46)36(45)23-6-5-7-29(50-4)32(23)38(35)47/h5-7,17-18,20-22,24,27-28,30-31,43-44,46,48-49H,8-16H2,1-4H3

InChI_3D 1S/C40H48O14/c1-17-24(11-22-12-27(43)20(16-51-22)10-21-8-9-26(42)18(2)52-21)28(44)13-31(53-17)54-30-15-40(49,19(3)41)14-25-33(30)39(48)35-34(37(25)46)36(45)23-6-5-7-29(50-4)32(23)38(35)47/h5-7,17-18,20-22,24,27-28,30-31,43-44,46,48-49H,8-16H2,1-4H3/t17-,18-,20+,21-,22+,24+,27-,28-,30-,31+,40-/m0/s1

AuxInfo 1/0/N:37,36,35,38,1,2,3,19,18,39,40,21,22,17,20,23,32,25,16,26,30,31,4,27,8,15,28,29,10,24,33,5,9,6,7,13,11,14,12,34,44,43,50,51,41,48,42,49,52,53,45,46,47,54/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;s8;s15;s18;;;;;s9s20;s15;s23;;s21s26;s22s27;s19;s21;s27;s22;s16s17s20;s16;s25;s32;;s26s30;s27s31;d13;d14;d15;d16;s23s31;s25s30;s32s33;s11;s12;s28;s29;s34;s10s38;s24s33;s1;s2;s3;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s48;s49;s50;s51;s52;/rC:8.1602,17.8292,0;7.174,18.0259,0;8.4884,16.8787,0;6.5194,17.2627,0;6.8464,16.3117,0;4.8762,16.6976,0;5.2049,15.7447,0;3.2295,16.1296,0;3.5633,15.1781,0;7.8305,16.1249,0;3.8902,16.8936,0;4.5475,14.9877,0;5.536,17.4592,0;6.19,15.5573,0;-.8675,.4975,0;.06,14.6945,0;2.242,16.3205,0;;.8675,.4975,0;1.9188,14.6012,0;2.3871,6.494,0;2.9324,11.6603,0;1.0884,4.9663,0;2.9097,14.4174,0;-.8675,1.5027,0;2.0775,4.7869,0;2.6177,9.9541,0;2.7218,5.5517,0;3.2643,10.7169,0;.8675,1.5027,0;1.3981,6.6734,0;1.6292,10.1364,0;1.9438,11.8426,0;1.5851,15.5527,0;-.8005,15.204,0;-1.852,1.3271,0;-.0954,9.8392,0;9.139,14.9901,0;1.4725,3.1448,0;2.0079,8.3137,0;5.2122,18.4053,0;6.5172,14.6123,0;-1.7328,-.0038,0;.049,13.6946,0;.7437,5.9105,0;0,2.0104,0;1.2872,11.0816,0;3.5654,17.8394,0;4.8738,14.0424,0;3.8414,4.2067,0;4.3799,9.3687,0;.4741,16.9049,0;8.1572,15.1797,0;2.2951,12.7789,0;8.4889,18.2059,0;7.0109,18.4986,0;8.9791,16.783,0;2.4196,16.7879,0;1.812,16.5756,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.4255,14.5197,0;1.9139,14.1012,0;2.8801,6.5775,0;2.3901,6.994,0;3.4256,11.7423,0;2.9368,12.1603,0;.5959,4.8799,0;1.087,4.4663,0;3.34,14.1628,0;-1.0404,1.9719,0;2.5098,4.5356,0;3.0492,9.7015,0;3.1563,5.7991,0;3.6995,10.9631,0;1.3597,1.4149,0;.9673,6.9273,0;1.6263,9.6364,0;1.5138,12.0977,0;-.5457,15.6343,0;-1.0552,14.7738,0;-1.2307,15.4588,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;-.1803,10.3319,0;-.0105,9.3465,0;-.5881,9.7543,0;9.2338,15.481,0;9.6299,14.8953,0;9.0442,14.4992,0;1.0033,3.3177,0;1.9417,2.9719,0;1.5392,8.488,0;2.4766,8.1395,0;3.8938,18.2165,0;4.546,13.6648,0;4.3342,4.2916,0;4.8729,9.4521,0;.65,17.3729,0;

Duplicates CHEMBL107887_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107887_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107887_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107887_s0.sdf

Formula	C₄₀H₄₈O₁₄
MW	752.81
InChIKey	YMCWRAZPUCCIQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.95
logP	3.0006
PSA	215.58
MR	190.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-553.93949
PM7_Total_Energy_ev	-9695.48279
PM7_Electronic_Energy_ev	-110816.09074
PM7_Dipole_Debye	4.22893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-2.075
PM7_COSMO_Area_square_ang	687.68
PM7_COSMO_Volue_cubic_ang	860.14
PM7_Electron_Affinity_ev	2.075
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-5.579
PM7_Electronigativity_ev	5.579
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	4.441387128995434
OPENEYE_Name	(7~{S},9~{S})-9-acetyl-6,9,11-trihydroxy-7-[(2~{R},4~{S},5~{S},6~{S})-4-hydroxy-5-[[(2~{R},4~{S},5~{R})-4-hydroxy-5-[[(2~{S},6~{S})-6-methyl-5-oxo-tetrahydropyran-2-yl]methyl]tetrahydropyran-2-yl]methyl]-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)C)O)OC5CC(C(C(O5)C)CC6CC(C(CO6)CC7CCC(=O)C(O7)C)O)O)O)C2=O
Canonical_SMILES	COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1C[C@H](O)[C@@H]([C@@H](O1)C)C[C@H]1OC[C@H]([C@H](C1)O)C[C@@H]1CCC(=O)[C@@H](O1)C)C[C@](C2)(O)C(=O)C
InChI	1/C40H48O14/c1-17-24(11-22-12-27(43)20(16-51-22)10-21-8-9-26(42)18(2)52-21)28(44)13-31(53-17)54-30-15-40(49,19(3)41)14-25-33(30)39(48)35-34(37(25)46)36(45)23-6-5-7-29(50-4)32(23)38(35)47/h5-7,17-18,20-22,24,27-28,30-31,43-44,46,48-49H,8-16H2,1-4H3
InChI_3D	1S/C40H48O14/c1-17-24(11-22-12-27(43)20(16-51-22)10-21-8-9-26(42)18(2)52-21)28(44)13-31(53-17)54-30-15-40(49,19(3)41)14-25-33(30)39(48)35-34(37(25)46)36(45)23-6-5-7-29(50-4)32(23)38(35)47/h5-7,17-18,20-22,24,27-28,30-31,43-44,46,48-49H,8-16H2,1-4H3/t17-,18-,20+,21-,22+,24+,27-,28-,30-,31+,40-/m0/s1
AuxInfo	1/0/N:37,36,35,38,1,2,3,19,18,39,40,21,22,17,20,23,32,25,16,26,30,31,4,27,8,15,28,29,10,24,33,5,9,6,7,13,11,14,12,34,44,43,50,51,41,48,42,49,52,53,45,46,47,54/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;s8;s15;s18;;;;;s9s20;s15;s23;;s21s26;s22s27;s19;s21;s27;s22;s16s17s20;s16;s25;s32;;s26s30;s27s31;d13;d14;d15;d16;s23s31;s25s30;s32s33;s11;s12;s28;s29;s34;s10s38;s24s33;s1;s2;s3;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s48;s49;s50;s51;s52;/rC:8.1602,17.8292,0;7.174,18.0259,0;8.4884,16.8787,0;6.5194,17.2627,0;6.8464,16.3117,0;4.8762,16.6976,0;5.2049,15.7447,0;3.2295,16.1296,0;3.5633,15.1781,0;7.8305,16.1249,0;3.8902,16.8936,0;4.5475,14.9877,0;5.536,17.4592,0;6.19,15.5573,0;-.8675,.4975,0;.06,14.6945,0;2.242,16.3205,0;;.8675,.4975,0;1.9188,14.6012,0;2.3871,6.494,0;2.9324,11.6603,0;1.0884,4.9663,0;2.9097,14.4174,0;-.8675,1.5027,0;2.0775,4.7869,0;2.6177,9.9541,0;2.7218,5.5517,0;3.2643,10.7169,0;.8675,1.5027,0;1.3981,6.6734,0;1.6292,10.1364,0;1.9438,11.8426,0;1.5851,15.5527,0;-.8005,15.204,0;-1.852,1.3271,0;-.0954,9.8392,0;9.139,14.9901,0;1.4725,3.1448,0;2.0079,8.3137,0;5.2122,18.4053,0;6.5172,14.6123,0;-1.7328,-.0038,0;.049,13.6946,0;.7437,5.9105,0;0,2.0104,0;1.2872,11.0816,0;3.5654,17.8394,0;4.8738,14.0424,0;3.8414,4.2067,0;4.3799,9.3687,0;.4741,16.9049,0;8.1572,15.1797,0;2.2951,12.7789,0;8.4889,18.2059,0;7.0109,18.4986,0;8.9791,16.783,0;2.4196,16.7879,0;1.812,16.5756,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.4255,14.5197,0;1.9139,14.1012,0;2.8801,6.5775,0;2.3901,6.994,0;3.4256,11.7423,0;2.9368,12.1603,0;.5959,4.8799,0;1.087,4.4663,0;3.34,14.1628,0;-1.0404,1.9719,0;2.5098,4.5356,0;3.0492,9.7015,0;3.1563,5.7991,0;3.6995,10.9631,0;1.3597,1.4149,0;.9673,6.9273,0;1.6263,9.6364,0;1.5138,12.0977,0;-.5457,15.6343,0;-1.0552,14.7738,0;-1.2307,15.4588,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;-.1803,10.3319,0;-.0105,9.3465,0;-.5881,9.7543,0;9.2338,15.481,0;9.6299,14.8953,0;9.0442,14.4992,0;1.0033,3.3177,0;1.9417,2.9719,0;1.5392,8.488,0;2.4766,8.1395,0;3.8938,18.2165,0;4.546,13.6648,0;4.3342,4.2916,0;4.8729,9.4521,0;.65,17.3729,0;
Duplicates	CHEMBL107887_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107887_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107887_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107887_s0.sdf