CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31058_p0 (9098)

Formula C₂₆H₂₉NO₁₀

MW 515.52

InChIKey YXBSCYMMPXQFDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.87

logP 1.218

PSA 200

MR 127.993

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.8849

PM7_Total_Energy_ev -6724.88112

PM7_Electronic_Energy_ev -64810.42439

PM7_Dipole_Debye 5.57221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -2.183

PM7_COSMO_Area_square_ang 450.32

PM7_COSMO_Volue_cubic_ang 565.9

PM7_Electron_Affinity_ev 2.183

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -5.685

PM7_Electronigativity_ev 5.685

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 4.614395345516847

OPENEYE_Name (7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,9,11-tetrahydroxy-9-[(1~{R})-1-hydroxyethyl]-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(C)O)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@H](O)C

InChI 1/C26H29NO10/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/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3

InChI_3D 1S/C26H29NO10/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/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10+,13-,15-,16-,21+,26-/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,17,15,16,21,26,4,8,19,10,18,22,5,9,6,7,20,13,11,14,12,23,27,36,31,34,28,32,29,33,35,30,37/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;s8;;;s9s16;s17;s19;s20;s17;s15s16;s21;;s23s25;s19;d13;d14;s21s22;s10;s11;s12;s20;s23;s26;s18s22;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s27;s27;s31;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;-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;1.2132,2.441,0;-6.9623,4.4989,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;0,2.0104,0;-6.0145,-4.134,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-5.5532,4.3792,0;-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;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5801,4.8213,0;-7.3445,4.1766,0;-7.2847,4.8811,0;-6.6998,3.4121,0;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;-3.5761,3.6556,0;-5.6412,4.8713,0;

Duplicates ChEBI31058_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31058_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31058_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31058_p0.sdf

Formula	C₂₆H₂₉NO₁₀
MW	515.52
InChIKey	YXBSCYMMPXQFDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.87
logP	1.218
PSA	200
MR	127.993
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.8849
PM7_Total_Energy_ev	-6724.88112
PM7_Electronic_Energy_ev	-64810.42439
PM7_Dipole_Debye	5.57221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-2.183
PM7_COSMO_Area_square_ang	450.32
PM7_COSMO_Volue_cubic_ang	565.9
PM7_Electron_Affinity_ev	2.183
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-5.685
PM7_Electronigativity_ev	5.685
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	4.614395345516847
OPENEYE_Name	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,9,11-tetrahydroxy-9-[(1~{R})-1-hydroxyethyl]-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(C)O)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@H](O)C
InChI	1/C26H29NO10/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/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3
InChI_3D	1S/C26H29NO10/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/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10+,13-,15-,16-,21+,26-/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,17,15,16,21,26,4,8,19,10,18,22,5,9,6,7,20,13,11,14,12,23,27,36,31,34,28,32,29,33,35,30,37/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;s8;;;s9s16;s17;s19;s20;s17;s15s16;s21;;s23s25;s19;d13;d14;s21s22;s10;s11;s12;s20;s23;s26;s18s22;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s27;s27;s31;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;-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;1.2132,2.441,0;-6.9623,4.4989,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;0,2.0104,0;-6.0145,-4.134,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-5.5532,4.3792,0;-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;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5801,4.8213,0;-7.3445,4.1766,0;-7.2847,4.8811,0;-6.6998,3.4121,0;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;-3.5761,3.6556,0;-5.6412,4.8713,0;
Duplicates	ChEBI31058_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31058_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31058_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31058_p0.sdf