CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41919_p0_t0 (13071)

Formula C₂₆H₂₇NO₁₀

MW 513.5

InChIKey ROILTUODAPUWLG-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 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.18

logP 0.693

PSA 196.84

MR 126.17

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.29124

PM7_Total_Energy_ev -6697.33812

PM7_Electronic_Energy_ev -63121.13235

PM7_Dipole_Debye 4.86325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -2.195

PM7_COSMO_Area_square_ang 451.44

PM7_COSMO_Volue_cubic_ang 564.32

PM7_Electron_Affinity_ev 2.195

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -5.863

PM7_Electronigativity_ev 5.863

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 4.685764585605234

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-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)O)N)C2=O

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O

InChI 1/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3

InChI_3D 1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1

AuxInfo 1/0/N:25,1,2,3,4,18,16,17,26,22,9,5,6,20,11,19,15,23,10,7,8,21,13,12,14,24,27,36,32,30,34,28,33,29,35,31,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;s9;;;s10s17;s18;s20;s21;s18;s15s16s17;s22;s15;s20;d13;d14;d15;s22s23;s11;s12;s21;s24;s26;s19s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;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;-6.9261,.373,0;-7.7659,-2.1457,0;-6.9121,-.6322,0;-6.89,-2.6397,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;-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;-5.9779,4.675,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;0,2.0104,0;-6.0145,-4.134,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-7.3617,.6185,0;-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;-5.5077,4.5052,0;-6.4482,4.8449,0;1.6161,-1.2553,0;.9521,-1.8113,0;-5.5836,-3.8804,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-5.1461,5.7036,0;

Duplicates ChEBI41919_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41919_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41919_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41919_p0_t0.sdf

Formula	C₂₆H₂₇NO₁₀
MW	513.5
InChIKey	ROILTUODAPUWLG-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	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.18
logP	0.693
PSA	196.84
MR	126.17
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.29124
PM7_Total_Energy_ev	-6697.33812
PM7_Electronic_Energy_ev	-63121.13235
PM7_Dipole_Debye	4.86325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-2.195
PM7_COSMO_Area_square_ang	451.44
PM7_COSMO_Volue_cubic_ang	564.32
PM7_Electron_Affinity_ev	2.195
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-5.863
PM7_Electronigativity_ev	5.863
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	4.685764585605234
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-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)O)N)C2=O
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O
InChI	1/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3
InChI_3D	1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1
AuxInfo	1/0/N:25,1,2,3,4,18,16,17,26,22,9,5,6,20,11,19,15,23,10,7,8,21,13,12,14,24,27,36,32,30,34,28,33,29,35,31,37/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;s9;;;s10s17;s18;s20;s21;s18;s15s16s17;s22;s15;s20;d13;d14;d15;s22s23;s11;s12;s21;s24;s26;s19s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;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;-6.9261,.373,0;-7.7659,-2.1457,0;-6.9121,-.6322,0;-6.89,-2.6397,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;-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;-5.9779,4.675,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;0,2.0104,0;-6.0145,-4.134,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-7.3617,.6185,0;-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;-5.5077,4.5052,0;-6.4482,4.8449,0;1.6161,-1.2553,0;.9521,-1.8113,0;-5.5836,-3.8804,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-5.1461,5.7036,0;
Duplicates	ChEBI41919_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41919_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41919_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41919_p0_t0.sdf