CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100554_t1 (575)

Formula C₂₇H₂₄O₈

MW 476.48

InChIKey YXEDMRGPVIFTHJ-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 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.4884

PSA 125.68

MR 131.141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.85091

PM7_Total_Energy_ev -6000.87463

PM7_Electronic_Energy_ev -54503.12238

PM7_Dipole_Debye 3.38939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.554

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 443.04

PM7_COSMO_Volue_cubic_ang 527.22

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 7.554

PM7_Energy_Gap_ev 6.293

PM7_Global_Hardness_ev 3.1465

PM7_Global_Softness_ev 0.3178134435086604

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -0.786625

PM7_Electrophilicity_ev 3.0869309153027173

OPENEYE_Name (4~{R})-5,6,11,12-tetrahydroxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1~{H}-tetracen-2-one

SMILES c1ccc2c(c1)c(c3c(c2O)c(c4c(c3O)CC(=O)CC4c5cc(c(c(c5)OC)OC)OC)O)O

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1CC(=O)Cc2c1c(O)c1c(c2O)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/h4-9,16,29-32H,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/h4-9,16,29-32H,10-11H2,1-3H3/t16-/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;d17s21;d18s22s23;;;;s17;s18;d19;s14;s15;s12s25;s13s26;s16s27;s1;s2;s3;s4;s5;s6;s20;s20;s21;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;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;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;4.7754,-1.7511,0;4.7723,2.7656,0;3.0357,-1.7493,0;3.0309,2.7635,0;

Duplicates CHEMBL100554_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t1.sdf

Formula	C₂₇H₂₄O₈
MW	476.48
InChIKey	YXEDMRGPVIFTHJ-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	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.4884
PSA	125.68
MR	131.141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.85091
PM7_Total_Energy_ev	-6000.87463
PM7_Electronic_Energy_ev	-54503.12238
PM7_Dipole_Debye	3.38939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.554
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	443.04
PM7_COSMO_Volue_cubic_ang	527.22
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	7.554
PM7_Energy_Gap_ev	6.293
PM7_Global_Hardness_ev	3.1465
PM7_Global_Softness_ev	0.3178134435086604
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-0.786625
PM7_Electrophilicity_ev	3.0869309153027173
OPENEYE_Name	(4~{R})-5,6,11,12-tetrahydroxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1~{H}-tetracen-2-one
SMILES	c1ccc2c(c1)c(c3c(c2O)c(c4c(c3O)CC(=O)CC4c5cc(c(c(c5)OC)OC)OC)O)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1CC(=O)Cc2c1c(O)c1c(c2O)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/h4-9,16,29-32H,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/h4-9,16,29-32H,10-11H2,1-3H3/t16-/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;d17s21;d18s22s23;;;;s17;s18;d19;s14;s15;s12s25;s13s26;s16s27;s1;s2;s3;s4;s5;s6;s20;s20;s21;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;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;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;4.7754,-1.7511,0;4.7723,2.7656,0;3.0357,-1.7493,0;3.0309,2.7635,0;
Duplicates	CHEMBL100554_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100554_t1.sdf