CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31359_p0 (9328)

Formula C₂₆H₂₇NO₁₀

MW 513.5

InChIKey XREUEWVEMYWFFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.94

logP 1.4262

PSA 196.84

MR 127.031

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.84637

PM7_Total_Energy_ev -6697.91422

PM7_Electronic_Energy_ev -63728.27604

PM7_Dipole_Debye 5.02985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -2.384

PM7_COSMO_Area_square_ang 449.85

PM7_COSMO_Volue_cubic_ang 550.57

PM7_Electron_Affinity_ev 2.384

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -5.898

PM7_Electronigativity_ev 5.898

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 4.949687535571997

OPENEYE_Name (7~{S},9~{S})-9-acetyl-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)C)O)OC5CC(C(C(O5)C)O)N)O)C2=O

Canonical_SMILES N[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C

InChI 1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3

InChI_3D 1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1

AuxInfo 1/0/N:26,25,1,2,3,18,16,17,22,15,4,8,20,10,19,23,5,9,6,7,21,13,11,14,12,24,27,30,32,35,28,33,29,34,36,31,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;s9s17;s18;s20;s21;s18;s15s16s17;s15;s22;s20;d13;d14;d15;s22s23;s10;s11;s12;s21;s24;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-4.0688,3.7408,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;-4.4138,4.6794,0;1.2132,2.441,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-3.0835,3.5703,0;0,2.0104,0;-6.0145,-4.134,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-6.3176,3.7345,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.8831,4.5069,0;-3.9445,4.852,0;-4.5863,5.1487,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.6161,-1.2553,0;.9521,-1.8113,0;-5.5836,-3.8804,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-6.8098,3.6464,0;

Duplicates ChEBI31359_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31359_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31359_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31359_p0.sdf

Formula	C₂₆H₂₇NO₁₀
MW	513.5
InChIKey	XREUEWVEMYWFFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.94
logP	1.4262
PSA	196.84
MR	127.031
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.84637
PM7_Total_Energy_ev	-6697.91422
PM7_Electronic_Energy_ev	-63728.27604
PM7_Dipole_Debye	5.02985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-2.384
PM7_COSMO_Area_square_ang	449.85
PM7_COSMO_Volue_cubic_ang	550.57
PM7_Electron_Affinity_ev	2.384
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-5.898
PM7_Electronigativity_ev	5.898
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	4.949687535571997
OPENEYE_Name	(7~{S},9~{S})-9-acetyl-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)C)O)OC5CC(C(C(O5)C)O)N)O)C2=O
Canonical_SMILES	N[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
InChI	1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3
InChI_3D	1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
AuxInfo	1/0/N:26,25,1,2,3,18,16,17,22,15,4,8,20,10,19,23,5,9,6,7,21,13,11,14,12,24,27,30,32,35,28,33,29,34,36,31,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;s9s17;s18;s20;s21;s18;s15s16s17;s15;s22;s20;d13;d14;d15;s22s23;s10;s11;s12;s21;s24;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-4.0688,3.7408,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;-4.4138,4.6794,0;1.2132,2.441,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-3.0835,3.5703,0;0,2.0104,0;-6.0145,-4.134,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-6.3176,3.7345,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.8831,4.5069,0;-3.9445,4.852,0;-4.5863,5.1487,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.6161,-1.2553,0;.9521,-1.8113,0;-5.5836,-3.8804,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-6.8098,3.6464,0;
Duplicates	ChEBI31359_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31359_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31359_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31359_p0.sdf