CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31057_p0 (9097)

Formula C₂₇H₃₁NO₉

MW 513.54

InChIKey XAMIMZAWZUSOPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1

logP 2.5502

PSA 168.77

MR 131.3

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.90096

PM7_Total_Energy_ev -6578.84368

PM7_Electronic_Energy_ev -64927.24498

PM7_Dipole_Debye 3.75046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -2.084

PM7_COSMO_Area_square_ang 461

PM7_COSMO_Volue_cubic_ang 577.28

PM7_Electron_Affinity_ev 2.084

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -5.6015

PM7_Electronigativity_ev 5.6015

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 4.4600998223169865

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-9-ethyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7~{H}-tetracene-5,12-dione

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

Canonical_SMILES COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)CC

InChI 1/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3

InChI_3D 1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1

AuxInfo 1/0/N:25,24,26,27,1,2,3,17,15,16,21,4,8,19,10,18,22,5,9,6,7,20,13,11,14,12,23,28,34,29,32,30,33,35,36,31,37/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;s20;s23;s10s26;s18s22;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;s34;s35;/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;-6.0061,-5.134,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-6.0145,-4.134,0;-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;-7.3445,4.1766,0;-6.5801,4.8213,0;-7.2847,4.8811,0;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-6.6998,3.4121,0;-5.9354,4.0568,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-4.2413,4.2101,0;

Duplicates ChEBI31057_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31057_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31057_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31057_p0.sdf

Formula	C₂₇H₃₁NO₉
MW	513.54
InChIKey	XAMIMZAWZUSOPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1
logP	2.5502
PSA	168.77
MR	131.3
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.90096
PM7_Total_Energy_ev	-6578.84368
PM7_Electronic_Energy_ev	-64927.24498
PM7_Dipole_Debye	3.75046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-2.084
PM7_COSMO_Area_square_ang	461
PM7_COSMO_Volue_cubic_ang	577.28
PM7_Electron_Affinity_ev	2.084
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-5.6015
PM7_Electronigativity_ev	5.6015
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	4.4600998223169865
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-9-ethyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(CC)O)OC5CC(C(C(O5)C)O)N)O)C2=O
Canonical_SMILES	COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)CC
InChI	1/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3
InChI_3D	1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1
AuxInfo	1/0/N:25,24,26,27,1,2,3,17,15,16,21,4,8,19,10,18,22,5,9,6,7,20,13,11,14,12,23,28,34,29,32,30,33,35,36,31,37/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;s20;s23;s10s26;s18s22;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;s34;s35;/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;-6.0061,-5.134,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-6.0145,-4.134,0;-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;-7.3445,4.1766,0;-6.5801,4.8213,0;-7.2847,4.8811,0;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-6.6998,3.4121,0;-5.9354,4.0568,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-4.2413,4.2101,0;
Duplicates	ChEBI31057_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31057_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31057_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31057_p0.sdf