CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32283 (10203)

Formula C₂₅H₂₄O₈

MW 452.46

InChIKey RWSPXLDDWKEOIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.6192

PSA 141.36

MR 115.928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.69947

PM7_Total_Energy_ev -5757.41616

PM7_Electronic_Energy_ev -49327.6491

PM7_Dipole_Debye 7.03699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.793

PM7_COSMO_Area_square_ang 424.52

PM7_COSMO_Volue_cubic_ang 501.74

PM7_Electron_Affinity_ev 1.793

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.67

PM7_Electronigativity_ev 5.67

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 4.146105236007222

OPENEYE_Name (3~{R})-9-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc2c(c3c1C(=O)c4c(ccc(c4O)C5CC(C(C(O5)C)O)O)C3=O)C(=O)CC(C2)(C)O

Canonical_SMILES O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O

InChI 1/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3

InChI_3D 1S/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3/t10-,15-,17-,21-,25-/m1/s1

AuxInfo 1/0/N:24,25,3,1,4,2,18,16,17,22,10,11,5,6,20,15,19,8,7,9,21,12,13,14,23,31,28,32,30,26,27,33,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;s7;d6;s3d8;s4;s9d11;s6s7;s5s9;s8;s10;s15;;s11s18;s18;s20;s21;s16s17;s22;s23;d13;d14;d15;s19s22;s12;s20;s21;s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;/rC:-6.4997,3.1579,0;-3.9272,.0657,0;-7.4913,2.99,0;-2.9348,.2473,0;-5.8595,2.3885,0;-4.5715,.842,0;-6.2076,1.4443,0;-7.1959,1.2693,0;-4.223,1.7887,0;-7.8419,2.0507,0;-2.5903,1.1954,0;-3.2381,1.9622,0;-5.5622,.6661,0;-4.8651,2.5597,0;-7.5439,.32,0;-8.8361,1.8827,0;-8.546,.1529,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-9.1921,.9341,0;1.2132,2.441,0;-10.3277,-.3974,0;-5.9064,-.2727,0;-4.5194,3.498,0;-6.9056,-.4498,0;0,2.0104,0;-2.8976,2.9024,0;1.1236,-1.3417,0;2.5912,.7997,0;-10.6997,1.8227,0;-6.3262,3.6268,0;-4.098,-.4043,0;-7.8098,3.3755,0;-2.6121,-.1346,0;-9.3277,1.974,0;-8.832,2.3827,0;-8.379,-.3184,0;-8.981,-.0937,0;-1.0376,.0273,0;-1.36,.5838,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-9.9473,-.7219,0;-10.7081,-.0729,0;-10.6522,-.7778,0;-3.2196,3.2849,0;.9521,-1.8113,0;2.9122,.4164,0;-11.1349,1.5766,0;

Duplicates ChEBI32283

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32283.sdf

Formula	C₂₅H₂₄O₈
MW	452.46
InChIKey	RWSPXLDDWKEOIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.6192
PSA	141.36
MR	115.928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.69947
PM7_Total_Energy_ev	-5757.41616
PM7_Electronic_Energy_ev	-49327.6491
PM7_Dipole_Debye	7.03699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.793
PM7_COSMO_Area_square_ang	424.52
PM7_COSMO_Volue_cubic_ang	501.74
PM7_Electron_Affinity_ev	1.793
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.67
PM7_Electronigativity_ev	5.67
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	4.146105236007222
OPENEYE_Name	(3~{R})-9-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc2c(c3c1C(=O)c4c(ccc(c4O)C5CC(C(C(O5)C)O)O)C3=O)C(=O)CC(C2)(C)O
Canonical_SMILES	O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)C[C@](Cc2cc1)(C)O
InChI	1/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3
InChI_3D	1S/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3/t10-,15-,17-,21-,25-/m1/s1
AuxInfo	1/0/N:24,25,3,1,4,2,18,16,17,22,10,11,5,6,20,15,19,8,7,9,21,12,13,14,23,31,28,32,30,26,27,33,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;s7;d6;s3d8;s4;s9d11;s6s7;s5s9;s8;s10;s15;;s11s18;s18;s20;s21;s16s17;s22;s23;d13;d14;d15;s19s22;s12;s20;s21;s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;/rC:-6.4997,3.1579,0;-3.9272,.0657,0;-7.4913,2.99,0;-2.9348,.2473,0;-5.8595,2.3885,0;-4.5715,.842,0;-6.2076,1.4443,0;-7.1959,1.2693,0;-4.223,1.7887,0;-7.8419,2.0507,0;-2.5903,1.1954,0;-3.2381,1.9622,0;-5.5622,.6661,0;-4.8651,2.5597,0;-7.5439,.32,0;-8.8361,1.8827,0;-8.546,.1529,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-9.1921,.9341,0;1.2132,2.441,0;-10.3277,-.3974,0;-5.9064,-.2727,0;-4.5194,3.498,0;-6.9056,-.4498,0;0,2.0104,0;-2.8976,2.9024,0;1.1236,-1.3417,0;2.5912,.7997,0;-10.6997,1.8227,0;-6.3262,3.6268,0;-4.098,-.4043,0;-7.8098,3.3755,0;-2.6121,-.1346,0;-9.3277,1.974,0;-8.832,2.3827,0;-8.379,-.3184,0;-8.981,-.0937,0;-1.0376,.0273,0;-1.36,.5838,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-9.9473,-.7219,0;-10.7081,-.0729,0;-10.6522,-.7778,0;-3.2196,3.2849,0;.9521,-1.8113,0;2.9122,.4164,0;-11.1349,1.5766,0;
Duplicates	ChEBI32283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32283.sdf