CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31031_p0 (9069)

Formula C₂₇H₃₁NO₁₀

MW 529.54

InChIKey HJEZFVLKJYFNQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.13

logP 1.521

PSA 189

MR 132.462

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.01417

PM7_Total_Energy_ev -6874.19835

PM7_Electronic_Energy_ev -67783.56258

PM7_Dipole_Debye 4.38839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -2.055

PM7_COSMO_Area_square_ang 468.01

PM7_COSMO_Volue_cubic_ang 588.31

PM7_Electron_Affinity_ev 2.055

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 4.413543941979523

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-6,9,11-trihydroxy-9-[(1~{S})-1-hydroxyethyl]-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)(C(C)O)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)[C@@H](O)C

InChI 1/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3

InChI_3D 1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1

AuxInfo 1/0/N:24,25,26,1,2,3,17,15,16,21,27,4,8,19,10,18,22,5,9,6,7,20,13,11,14,12,23,28,36,34,29,32,30,33,35,37,31,38/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;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;s28;s28;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;-6.0061,-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;-5.5532,4.3792,0;-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;-6.5801,4.8213,0;-7.3445,4.1766,0;-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;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-5.6412,4.8713,0;

Duplicates ChEBI31031_p0;ChEBI31059_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31031_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31031_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31031_p0.sdf

Formula	C₂₇H₃₁NO₁₀
MW	529.54
InChIKey	HJEZFVLKJYFNQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.13
logP	1.521
PSA	189
MR	132.462
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.01417
PM7_Total_Energy_ev	-6874.19835
PM7_Electronic_Energy_ev	-67783.56258
PM7_Dipole_Debye	4.38839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-2.055
PM7_COSMO_Area_square_ang	468.01
PM7_COSMO_Volue_cubic_ang	588.31
PM7_Electron_Affinity_ev	2.055
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	4.413543941979523
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-6,9,11-trihydroxy-9-[(1~{S})-1-hydroxyethyl]-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)(C(C)O)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)[C@@H](O)C
InChI	1/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3
InChI_3D	1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1
AuxInfo	1/0/N:24,25,26,1,2,3,17,15,16,21,27,4,8,19,10,18,22,5,9,6,7,20,13,11,14,12,23,28,36,34,29,32,30,33,35,37,31,38/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;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;s28;s28;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;-6.0061,-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;-5.5532,4.3792,0;-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;-6.5801,4.8213,0;-7.3445,4.1766,0;-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;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-5.6412,4.8713,0;
Duplicates	ChEBI31031_p0;ChEBI31059_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31031_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31031_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31031_p0.sdf