CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31230 (9216)

Formula C₂₅H₂₆O₁₀

MW 486.47

InChIKey KCOULPRVOZDQEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.76

logP -0.2146

PSA 181.82

MR 118.922

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.42935

PM7_Total_Energy_ev -6374.46943

PM7_Electronic_Energy_ev -57318.28931

PM7_Dipole_Debye 6.86935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -2.281

PM7_COSMO_Area_square_ang 433.35

PM7_COSMO_Volue_cubic_ang 531.22

PM7_Electron_Affinity_ev 2.281

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -6.0425

PM7_Electronigativity_ev 6.0425

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 4.853357204572644

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

SMILES c1cc(c(c2c1C(=O)C3=C(C2=O)C=CC4(C3(C(=O)CC(C4)(C)O)O)O)O)C5CC(C(C(O5)C)O)O

Canonical_SMILES O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O

InChI 1/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3

InChI_3D 1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1

AuxInfo 1/0/N:24,25,2,1,7,8,15,14,16,20,5,3,11,18,17,13,4,12,19,6,10,9,23,21,22,31,28,32,30,27,26,35,33,34,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;;s5s15;s15;s18;s19;s8s16;s12s13s21;s14s16;s20;s23;d9;d10;d13;s17s20;s6;s18;s19;s21;s22;s23;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;s34;s35;/rC:-3.9272,.0657,0;-2.9348,.2473,0;-4.5715,.842,0;-4.223,1.7887,0;-2.5903,1.1954,0;-3.2381,1.9622,0;-6.4997,3.1579,0;-7.4913,2.99,0;-5.5622,.6661,0;-4.8651,2.5597,0;-5.8595,2.3885,0;-6.2076,1.4443,0;-7.5439,.32,0;-8.546,.1529,0;-.8675,.4975,0;-8.8361,1.8827,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-7.8419,2.0507,0;-7.1959,1.2693,0;-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;-6.8557,2.2167,0;-6.5537,.5028,0;-10.6997,1.8227,0;-4.098,-.4043,0;-2.6121,-.1346,0;-6.3262,3.6268,0;-7.8098,3.3755,0;-8.379,-.3184,0;-8.981,-.0937,0;-1.0376,.0273,0;-1.36,.5838,0;-9.3277,1.974,0;-8.832,2.3827,0;-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;-6.5373,1.8312,0;-6.0612,.5892,0;-11.1349,1.5766,0;

Duplicates ChEBI31230

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31230.sdf

Formula	C₂₅H₂₆O₁₀
MW	486.47
InChIKey	KCOULPRVOZDQEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.76
logP	-0.2146
PSA	181.82
MR	118.922
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.42935
PM7_Total_Energy_ev	-6374.46943
PM7_Electronic_Energy_ev	-57318.28931
PM7_Dipole_Debye	6.86935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-2.281
PM7_COSMO_Area_square_ang	433.35
PM7_COSMO_Volue_cubic_ang	531.22
PM7_Electron_Affinity_ev	2.281
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-6.0425
PM7_Electronigativity_ev	6.0425
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	4.853357204572644
OPENEYE_Name	(3~{R},4~{a}~{R},12~{b}~{S})-9-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,4~{a},8,12~{b}-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc(c(c2c1C(=O)C3=C(C2=O)C=CC4(C3(C(=O)CC(C4)(C)O)O)O)O)C5CC(C(C(O5)C)O)O
Canonical_SMILES	O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O
InChI	1/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3
InChI_3D	1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1
AuxInfo	1/0/N:24,25,2,1,7,8,15,14,16,20,5,3,11,18,17,13,4,12,19,6,10,9,23,21,22,31,28,32,30,27,26,35,33,34,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;;s5s15;s15;s18;s19;s8s16;s12s13s21;s14s16;s20;s23;d9;d10;d13;s17s20;s6;s18;s19;s21;s22;s23;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;s34;s35;/rC:-3.9272,.0657,0;-2.9348,.2473,0;-4.5715,.842,0;-4.223,1.7887,0;-2.5903,1.1954,0;-3.2381,1.9622,0;-6.4997,3.1579,0;-7.4913,2.99,0;-5.5622,.6661,0;-4.8651,2.5597,0;-5.8595,2.3885,0;-6.2076,1.4443,0;-7.5439,.32,0;-8.546,.1529,0;-.8675,.4975,0;-8.8361,1.8827,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-7.8419,2.0507,0;-7.1959,1.2693,0;-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;-6.8557,2.2167,0;-6.5537,.5028,0;-10.6997,1.8227,0;-4.098,-.4043,0;-2.6121,-.1346,0;-6.3262,3.6268,0;-7.8098,3.3755,0;-8.379,-.3184,0;-8.981,-.0937,0;-1.0376,.0273,0;-1.36,.5838,0;-9.3277,1.974,0;-8.832,2.3827,0;-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;-6.5373,1.8312,0;-6.0612,.5892,0;-11.1349,1.5766,0;
Duplicates	ChEBI31230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31230.sdf