CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32051 (10002)

Formula C₂₁H₁₈O₉

MW 414.37

InChIKey YGEWGLOEJMBKRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP 1.0415

PSA 161.59

MR 103.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.77409

PM7_Total_Energy_ev -5479.6918

PM7_Electronic_Energy_ev -44684.66249

PM7_Dipole_Debye 4.26588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 370.69

PM7_COSMO_Volue_cubic_ang 436.96

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.147241164041491

OPENEYE_Name (4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-3,8,10,11,12~{a}-pentahydroxy-4-methoxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione

SMILES c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)C)O)OC)O)O)O

Canonical_SMILES CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O)O

InChI 1/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3

InChI_3D 1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/t11-,18-,21+/m0/s1

AuxInfo 1/0/N:20,21,1,2,16,3,15,4,7,8,18,9,12,5,6,10,13,17,14,11,19,24,25,26,27,28,23,22,29,30/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;s13;s16s17;s11s14s18;s15;;d11;d14;d15;s8;s9;s10;s13;s19;s17s21;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:2.6012,1.5123,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;8.6851,-.0195,0;7.3793,3.0371,0;4.3423,-1.5012,0;6.0702,-1.5057,0;7.8097,-1.514,0;-.8675,1.5031,0;.8676,-1.4978,0;2.6029,-1.4989,0;7.827,1.4947,0;4.3456,.5022,0;6.7329,2.2741,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;8.9324,-.4541,0;8.4378,.4151,0;9.1197,.2278,0;6.9978,3.3603,0;7.7608,2.7139,0;7.7025,3.4186,0;-1.2998,1.2518,0;1.3005,-1.7479,0;3.0357,-1.7493,0;7.8299,1.9947,0;3.912,.2533,0;

Duplicates ChEBI32051

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32051.sdf

Formula	C₂₁H₁₈O₉
MW	414.37
InChIKey	YGEWGLOEJMBKRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	1.0415
PSA	161.59
MR	103.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.77409
PM7_Total_Energy_ev	-5479.6918
PM7_Electronic_Energy_ev	-44684.66249
PM7_Dipole_Debye	4.26588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	370.69
PM7_COSMO_Volue_cubic_ang	436.96
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.147241164041491
OPENEYE_Name	(4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-3,8,10,11,12~{a}-pentahydroxy-4-methoxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione
SMILES	c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)C)O)OC)O)O)O
Canonical_SMILES	CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O)O
InChI	1/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3
InChI_3D	1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/t11-,18-,21+/m0/s1
AuxInfo	1/0/N:20,21,1,2,16,3,15,4,7,8,18,9,12,5,6,10,13,17,14,11,19,24,25,26,27,28,23,22,29,30/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;s13;s16s17;s11s14s18;s15;;d11;d14;d15;s8;s9;s10;s13;s19;s17s21;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:2.6012,1.5123,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;8.6851,-.0195,0;7.3793,3.0371,0;4.3423,-1.5012,0;6.0702,-1.5057,0;7.8097,-1.514,0;-.8675,1.5031,0;.8676,-1.4978,0;2.6029,-1.4989,0;7.827,1.4947,0;4.3456,.5022,0;6.7329,2.2741,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;8.9324,-.4541,0;8.4378,.4151,0;9.1197,.2278,0;6.9978,3.3603,0;7.7608,2.7139,0;7.7025,3.4186,0;-1.2998,1.2518,0;1.3005,-1.7479,0;3.0357,-1.7493,0;7.8299,1.9947,0;3.912,.2533,0;
Duplicates	ChEBI32051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32051.sdf