CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100554_t0 (574)

Formula C₂₇H₂₄O₈

MW 476.48

InChIKey VLQWOHNGEHGWDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 4.0349

PSA 119.36

MR 127.546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.41249

PM7_Total_Energy_ev -6001.4738

PM7_Electronic_Energy_ev -54805.71032

PM7_Dipole_Debye 4.10015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 442.44

PM7_COSMO_Volue_cubic_ang 526.51

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 3.774908321775312

OPENEYE_Name (4~{S},4~{a}~{S},12~{a}~{R})-6,11-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3,4,4~{a},12~{a}-tetrahydro-1~{H}-tetracene-2,5,12-trione

SMILES c1ccc2c(c1)c(c3c(c2O)C(=O)C4C(CC(=O)CC4C3=O)c5cc(c(c(c5)OC)OC)OC)O

Canonical_SMILES COc1c(OC)cc(cc1OC)[C@H]1CC(=O)C[C@@H]2[C@H]1C(=O)c1c(C2=O)c(O)c2c(c1O)cccc2

InChI 1/C27H24O8/c1-33-18-8-12(9-19(34-2)27(18)35-3)16-10-13(28)11-17-20(16)26(32)22-21(25(17)31)23(29)14-6-4-5-7-15(14)24(22)30/h4-9,16-17,20,29-30H,10-11H2,1-3H3

InChI_3D 1S/C27H24O8/c1-33-18-8-12(9-19(34-2)27(18)35-3)16-10-13(28)11-17-20(16)26(32)22-21(25(17)31)23(29)14-6-4-5-7-15(14)24(22)30/h4-9,16-17,20,29-30H,10-11H2,1-3H3/t16-,17-,20+/m1/s1

AuxInfo 1/0/N:25,26,27,1,2,3,4,5,6,20,21,11,19,7,8,22,23,12,13,24,9,10,14,15,17,18,16,30,31,32,28,29,33,34,35/E:(1,2)(8,9)(18,19)(33,34)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;s9;d5s6;s5;d6;s7d9;s8d10;d12s13;s9;s10;;s19;s19;s11s20;s17s21;s18s22s23;;;;d17;d18;d19;s14;s15;s12s25;s13s26;s16s27;s1;s2;s3;s4;s5;s6;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;6.8774,3.7867,0;8.2012,2.6652,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0002,0;3.4735,1.0078,0;7.2177,2.8464,0;7.5271,4.5537,0;8.8509,3.4322,0;2.6038,-.4989,0;2.6012,1.5123,0;8.5172,4.3803,0;4.3422,-.5012,0;4.3415,1.5149,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;6.0865,1.5111,0;5.2104,0,0;5.2154,1.0084,0;6.2023,5.6694,0;10.483,4.0121,0;8.826,6.0846,0;4.3423,-1.5012,0;4.3398,2.5149,0;7.816,-.514,0;2.6029,-1.4989,0;2.5985,2.5123,0;7.1868,5.494,0;9.8344,3.251,0;9.1636,5.1433,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;6.3852,3.8751,0;8.3693,2.1943,0;7.132,1.4686,0;7.4499,.9102,0;6.3953,-.8909,0;5.7529,-.8868,0;5.766,1.8949,0;4.778,.2511,0;5.6478,.7573,0;6.1146,5.1771,0;6.29,6.1616,0;5.71,5.757,0;10.1025,4.3364,0;10.8636,3.6878,0;10.8073,4.3926,0;8.3554,5.9158,0;9.2967,6.2534,0;8.6572,6.5552,0;3.0357,-1.7493,0;3.0309,2.7635,0;

Duplicates CHEMBL100554_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t0.sdf

Formula	C₂₇H₂₄O₈
MW	476.48
InChIKey	VLQWOHNGEHGWDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	4.0349
PSA	119.36
MR	127.546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.41249
PM7_Total_Energy_ev	-6001.4738
PM7_Electronic_Energy_ev	-54805.71032
PM7_Dipole_Debye	4.10015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	442.44
PM7_COSMO_Volue_cubic_ang	526.51
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	3.774908321775312
OPENEYE_Name	(4~{S},4~{a}~{S},12~{a}~{R})-6,11-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3,4,4~{a},12~{a}-tetrahydro-1~{H}-tetracene-2,5,12-trione
SMILES	c1ccc2c(c1)c(c3c(c2O)C(=O)C4C(CC(=O)CC4C3=O)c5cc(c(c(c5)OC)OC)OC)O
Canonical_SMILES	COc1c(OC)cc(cc1OC)[C@H]1CC(=O)C[C@@H]2[C@H]1C(=O)c1c(C2=O)c(O)c2c(c1O)cccc2
InChI	1/C27H24O8/c1-33-18-8-12(9-19(34-2)27(18)35-3)16-10-13(28)11-17-20(16)26(32)22-21(25(17)31)23(29)14-6-4-5-7-15(14)24(22)30/h4-9,16-17,20,29-30H,10-11H2,1-3H3
InChI_3D	1S/C27H24O8/c1-33-18-8-12(9-19(34-2)27(18)35-3)16-10-13(28)11-17-20(16)26(32)22-21(25(17)31)23(29)14-6-4-5-7-15(14)24(22)30/h4-9,16-17,20,29-30H,10-11H2,1-3H3/t16-,17-,20+/m1/s1
AuxInfo	1/0/N:25,26,27,1,2,3,4,5,6,20,21,11,19,7,8,22,23,12,13,24,9,10,14,15,17,18,16,30,31,32,28,29,33,34,35/E:(1,2)(8,9)(18,19)(33,34)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;s9;d5s6;s5;d6;s7d9;s8d10;d12s13;s9;s10;;s19;s19;s11s20;s17s21;s18s22s23;;;;d17;d18;d19;s14;s15;s12s25;s13s26;s16s27;s1;s2;s3;s4;s5;s6;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;6.8774,3.7867,0;8.2012,2.6652,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0002,0;3.4735,1.0078,0;7.2177,2.8464,0;7.5271,4.5537,0;8.8509,3.4322,0;2.6038,-.4989,0;2.6012,1.5123,0;8.5172,4.3803,0;4.3422,-.5012,0;4.3415,1.5149,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;6.0865,1.5111,0;5.2104,0,0;5.2154,1.0084,0;6.2023,5.6694,0;10.483,4.0121,0;8.826,6.0846,0;4.3423,-1.5012,0;4.3398,2.5149,0;7.816,-.514,0;2.6029,-1.4989,0;2.5985,2.5123,0;7.1868,5.494,0;9.8344,3.251,0;9.1636,5.1433,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;6.3852,3.8751,0;8.3693,2.1943,0;7.132,1.4686,0;7.4499,.9102,0;6.3953,-.8909,0;5.7529,-.8868,0;5.766,1.8949,0;4.778,.2511,0;5.6478,.7573,0;6.1146,5.1771,0;6.29,6.1616,0;5.71,5.757,0;10.1025,4.3364,0;10.8636,3.6878,0;10.8073,4.3926,0;8.3554,5.9158,0;9.2967,6.2534,0;8.6572,6.5552,0;3.0357,-1.7493,0;3.0309,2.7635,0;
Duplicates	CHEMBL100554_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t0.sdf