CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42037_t0 (13088)

Formula C₂₇H₂₉INO₁₀

MW 654.43

InChIKey PDQGEKGUTOTUNV-DRHDPWQHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.78

logP 0.7272

PSA 187.46

MR 145.721

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.79919

PM7_Total_Energy_ev -7063.26719

PM7_Electronic_Energy_ev -69389.74722

PM7_Dipole_Debye 15.83746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.127

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 495.44

PM7_COSMO_Volue_cubic_ang 622.8

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 11.127

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -7.5265

PM7_Electronigativity_ev 7.5265

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 7.866713268990418

OPENEYE_Name [(2~{S},3~{S},4~{S},6~{R})-3-iodo-2-methyl-6-[[(1~{S},3~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]tetrahydropyran-4-yl]ammonium

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)I)[NH3+])O)C2=O

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)I)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC

InChI 1/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/fC27H29INO10/h29H/q+1

InChI_3D 1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,18,16,17,27,22,4,8,20,10,19,15,23,5,9,6,7,21,13,11,14,12,24,39,28,36,31,29,33,30,34,35,37,32,38/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;s9s17;s18;s20;s21;s18;s15s16s17;s22;;s15;s20;d13;d14;d15;s22s23;s11;s12;s24;s27;s10s26;s19s23;s21;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s28;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;-6.3176,3.7345,0;-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;-6.0061,-5.134,0;-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;-7.7973,.8639,0;-4.3006,-1.1114,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-6.0145,-4.134,0;-2.5903,1.1954,0;1.8525,.6702,0;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-5.5077,4.5052,0;-6.4482,4.8449,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-8.2277,.6094,0;-3.8698,-.8576,0;-3.5761,3.6556,0;-5.1461,5.7036,0;

Duplicates ChEBI42037_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42037_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42037_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42037_t0.sdf

Formula	C₂₇H₂₉INO₁₀
MW	654.43
InChIKey	PDQGEKGUTOTUNV-DRHDPWQHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.78
logP	0.7272
PSA	187.46
MR	145.721
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.79919
PM7_Total_Energy_ev	-7063.26719
PM7_Electronic_Energy_ev	-69389.74722
PM7_Dipole_Debye	15.83746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.127
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	495.44
PM7_COSMO_Volue_cubic_ang	622.8
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	11.127
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-7.5265
PM7_Electronigativity_ev	7.5265
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	7.866713268990418
OPENEYE_Name	[(2~{S},3~{S},4~{S},6~{R})-3-iodo-2-methyl-6-[[(1~{S},3~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]tetrahydropyran-4-yl]ammonium
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)I)[NH3+])O)C2=O
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)I)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChI	1/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/fC27H29INO10/h29H/q+1
InChI_3D	1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,18,16,17,27,22,4,8,20,10,19,15,23,5,9,6,7,21,13,11,14,12,24,39,28,36,31,29,33,30,34,35,37,32,38/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;s9s17;s18;s20;s21;s18;s15s16s17;s22;;s15;s20;d13;d14;d15;s22s23;s11;s12;s24;s27;s10s26;s19s23;s21;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s28;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;-6.3176,3.7345,0;-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;-6.0061,-5.134,0;-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;-7.7973,.8639,0;-4.3006,-1.1114,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-6.0145,-4.134,0;-2.5903,1.1954,0;1.8525,.6702,0;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-5.5077,4.5052,0;-6.4482,4.8449,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-8.2277,.6094,0;-3.8698,-.8576,0;-3.5761,3.6556,0;-5.1461,5.7036,0;
Duplicates	ChEBI42037_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42037_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42037_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42037_t0.sdf