CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31050 (9088)

Formula C₂₅H₂₄O₉

MW 468.46

InChIKey RPINDSDUVXDEGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 1.3248

PSA 161.59

MR 117.951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.63446

PM7_Total_Energy_ev -6052.97437

PM7_Electronic_Energy_ev -52435.19738

PM7_Dipole_Debye 5.50499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -1.962

PM7_COSMO_Area_square_ang 430.32

PM7_COSMO_Volue_cubic_ang 510.5

PM7_Electron_Affinity_ev 1.962

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -5.809

PM7_Electronigativity_ev 5.809

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 4.385817650116974

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

SMILES c1cc(c(c2c1C(=O)c3c4c(cc(c3C2=O)O)CC(CC4=O)(C)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)c1c(C2=O)c2C(=O)C[C@](Cc2cc1O)(C)O

InChI 1/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3

InChI_3D 1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,14-,16-,21-,25-/m1/s1

AuxInfo 1/0/N:24,25,2,1,3,18,16,17,22,10,9,4,11,20,15,19,6,7,8,5,21,12,13,14,23,30,32,28,33,31,26,27,34,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d4;s5;s2;d3s6;s3d8;s7d9;s4s5;s7s8;s6;s10;s15;;s9s18;s18;s20;s21;s16s17;s22;s23;d13;d14;d15;s19s22;s11;s12;s20;s21;s23;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;s34;/rC:-3.9272,.0657,0;-2.9348,.2473,0;-7.4913,2.99,0;-4.5715,.842,0;-6.2076,1.4443,0;-7.1959,1.2693,0;-4.223,1.7887,0;-5.8595,2.3885,0;-2.5903,1.1954,0;-7.8419,2.0507,0;-6.4997,3.1579,0;-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;-6.1526,4.0957,0;-2.8976,2.9024,0;1.1236,-1.3417,0;2.5912,.7997,0;-10.6997,1.8227,0;-4.098,-.4043,0;-2.6121,-.1346,0;-7.8098,3.3755,0;-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;-10.7081,-.0729,0;-9.9473,-.7219,0;-10.6522,-.7778,0;-6.4719,4.4805,0;-3.2196,3.2849,0;.9521,-1.8113,0;2.9122,.4164,0;-11.1349,1.5766,0;

Duplicates ChEBI31050

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31050.sdf

Formula	C₂₅H₂₄O₉
MW	468.46
InChIKey	RPINDSDUVXDEGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	1.3248
PSA	161.59
MR	117.951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.63446
PM7_Total_Energy_ev	-6052.97437
PM7_Electronic_Energy_ev	-52435.19738
PM7_Dipole_Debye	5.50499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-1.962
PM7_COSMO_Area_square_ang	430.32
PM7_COSMO_Volue_cubic_ang	510.5
PM7_Electron_Affinity_ev	1.962
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-5.809
PM7_Electronigativity_ev	5.809
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	4.385817650116974
OPENEYE_Name	(3~{R})-9-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc(c(c2c1C(=O)c3c4c(cc(c3C2=O)O)CC(CC4=O)(C)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)c1c(C2=O)c2C(=O)C[C@](Cc2cc1O)(C)O
InChI	1/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3
InChI_3D	1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,14-,16-,21-,25-/m1/s1
AuxInfo	1/0/N:24,25,2,1,3,18,16,17,22,10,9,4,11,20,15,19,6,7,8,5,21,12,13,14,23,30,32,28,33,31,26,27,34,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d4;s5;s2;d3s6;s3d8;s7d9;s4s5;s7s8;s6;s10;s15;;s9s18;s18;s20;s21;s16s17;s22;s23;d13;d14;d15;s19s22;s11;s12;s20;s21;s23;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s30;s31;s32;s33;s34;/rC:-3.9272,.0657,0;-2.9348,.2473,0;-7.4913,2.99,0;-4.5715,.842,0;-6.2076,1.4443,0;-7.1959,1.2693,0;-4.223,1.7887,0;-5.8595,2.3885,0;-2.5903,1.1954,0;-7.8419,2.0507,0;-6.4997,3.1579,0;-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;-6.1526,4.0957,0;-2.8976,2.9024,0;1.1236,-1.3417,0;2.5912,.7997,0;-10.6997,1.8227,0;-4.098,-.4043,0;-2.6121,-.1346,0;-7.8098,3.3755,0;-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;-10.7081,-.0729,0;-9.9473,-.7219,0;-10.6522,-.7778,0;-6.4719,4.4805,0;-3.2196,3.2849,0;.9521,-1.8113,0;2.9122,.4164,0;-11.1349,1.5766,0;
Duplicates	ChEBI31050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31050.sdf