CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8991 (4036)

Formula C₂₈H₂₉N₂O₁₂

MW 585.54

InChIKey QTDOSXMJZIEEDG-OZWAXZGJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.14

logP -0.5669

PSA 229.1

MR 143.606

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.9378

PM7_Total_Energy_ev -7748.3295

PM7_Electronic_Energy_ev -73156.10159

PM7_Dipole_Debye 32.8418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.57

PM7_LUMO_Energy_ev 0.314

PM7_COSMO_Area_square_ang 516.7

PM7_COSMO_Volue_cubic_ang 639.17

PM7_Electron_Affinity_ev -0.314

PM7_Ionization_Energy_ev 5.57

PM7_Energy_Gap_ev 5.884

PM7_Global_Hardness_ev 2.942

PM7_Global_Softness_ev 0.3399048266485384

PM7_Chemical_Potential_ev -2.628

PM7_Electronigativity_ev 2.628

PM7_Back_Donation_Energy_ev -0.7355

PM7_Electrophilicity_ev 1.1737566281441196

OPENEYE_Name (2~{S})-2-[2-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-12-ethyl-8-(hydroxymethyl)-9-oxo-11~{H}-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate

SMILES c1cc(cc2c1nc-3c(c2CC)Cn4c3cc(c(c4=O)CO)C(C(=O)[O-])(CC)O)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES CCc1c2cc(ccc2nc2c1Cn1c2cc(c(c1=O)CO)[C@](C(=O)O)(CC)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-1/fC28H29N2O12/h36H/q-1

InChI_3D 1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/t20-,21-,22+,23-,26+,28-/m0/s1

AuxInfo 1/1/N:23,24,25,27,2,1,3,10,17,26,8,6,4,5,13,12,7,11,9,20,19,21,18,14,15,22,16,28,29,30,40,38,37,39,32,33,36,31,34,41,42,35/E:(36,37)(38,39)/F:23,24,25,27,2,1,3,10,17,26,8,6,4,5,13,12,7,11,9,20,19,21,18,14,15,22,16,28,29,30,40,38,37,39,32,36,33,31,34,41,42,35/E:(38,39)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;s15;s18;s19;s20;s21;;;s6s23;s13;s24;s12s16s27;d7s9;s11s14s17;s16;d14;d15;d16;s18s22;s15;s19;s20;s21;s26;s28;s8s22;s1;s2;s3;s10;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s36;s37;s38;s39;s40;s41;/rC:.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;1.7424,.0018,0;3.4792,.0014,0;2.6115,.5047,0;1.7418,-1.0055,0;;3.4762,-1.004,0;6.0818,-1.5041,0;5.2135,-1.0018,0;6.9528,-1.0022,0;6.9498,.007,0;6.0808,.5048,0;-2.7355,2.0462,0;9.3358,-2.3747,0;4.3407,.5126,0;-3.068,1.1031,0;-3.7094,.3291,0;-3.3588,-.6075,0;-2.3734,-.7779,0;-1.732,-.0039,0;2.6125,2.5047,0;7.4711,-3.6087,0;2.612,1.5047,0;7.8142,.5097,0;7.9702,-2.7421,0;8.4693,-1.8756,0;2.6102,-1.5042,0;5.2154,.0036,0;10.2013,-1.8737,0;6.0784,1.5048,0;-1.7525,2.2298,0;9.3369,-3.3747,0;-2.0761,.9405,0;-3.386,2.8057,0;-5.2178,-.5582,0;-3.3497,-2.3575,0;-1.5048,-1.2734,0;8.6787,1.0125,0;8.9684,-1.009,0;-.8671,.498,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;4.0167,.8934,0;4.6614,.8962,0;-3.503,1.3496,0;-4.0335,.7098,0;-3.8506,-.6978,0;-2.5424,-1.2485,0;-1.409,-.3856,0;2.1125,2.505,0;3.1125,2.5044,0;2.6128,3.0047,0;7.0378,-3.3592,0;7.9044,-3.8582,0;7.2216,-4.042,0;2.112,1.505,0;3.112,1.5044,0;7.5629,.942,0;8.0656,.0775,0;8.4035,-2.9917,0;7.5369,-2.4926,0;-3.2198,3.2773,0;-5.6528,-.3117,0;-3.7814,-2.6097,0;-1.5022,-1.7734,0;8.6771,1.5125,0;9.4684,-1.0085,0;

Duplicates ChEBI8991

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8991.sdf

Formula	C₂₈H₂₉N₂O₁₂
MW	585.54
InChIKey	QTDOSXMJZIEEDG-OZWAXZGJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.14
logP	-0.5669
PSA	229.1
MR	143.606
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.9378
PM7_Total_Energy_ev	-7748.3295
PM7_Electronic_Energy_ev	-73156.10159
PM7_Dipole_Debye	32.8418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.57
PM7_LUMO_Energy_ev	0.314
PM7_COSMO_Area_square_ang	516.7
PM7_COSMO_Volue_cubic_ang	639.17
PM7_Electron_Affinity_ev	-0.314
PM7_Ionization_Energy_ev	5.57
PM7_Energy_Gap_ev	5.884
PM7_Global_Hardness_ev	2.942
PM7_Global_Softness_ev	0.3399048266485384
PM7_Chemical_Potential_ev	-2.628
PM7_Electronigativity_ev	2.628
PM7_Back_Donation_Energy_ev	-0.7355
PM7_Electrophilicity_ev	1.1737566281441196
OPENEYE_Name	(2~{S})-2-[2-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-12-ethyl-8-(hydroxymethyl)-9-oxo-11~{H}-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate
SMILES	c1cc(cc2c1nc-3c(c2CC)Cn4c3cc(c(c4=O)CO)C(C(=O)[O-])(CC)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	CCc1c2cc(ccc2nc2c1Cn1c2cc(c(c1=O)CO)[C@](C(=O)O)(CC)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-1/fC28H29N2O12/h36H/q-1
InChI_3D	1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/t20-,21-,22+,23-,26+,28-/m0/s1
AuxInfo	1/1/N:23,24,25,27,2,1,3,10,17,26,8,6,4,5,13,12,7,11,9,20,19,21,18,14,15,22,16,28,29,30,40,38,37,39,32,33,36,31,34,41,42,35/E:(36,37)(38,39)/F:23,24,25,27,2,1,3,10,17,26,8,6,4,5,13,12,7,11,9,20,19,21,18,14,15,22,16,28,29,30,40,38,37,39,32,36,33,31,34,41,42,35/E:(38,39)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;s15;s18;s19;s20;s21;;;s6s23;s13;s24;s12s16s27;d7s9;s11s14s17;s16;d14;d15;d16;s18s22;s15;s19;s20;s21;s26;s28;s8s22;s1;s2;s3;s10;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s36;s37;s38;s39;s40;s41;/rC:.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;1.7424,.0018,0;3.4792,.0014,0;2.6115,.5047,0;1.7418,-1.0055,0;;3.4762,-1.004,0;6.0818,-1.5041,0;5.2135,-1.0018,0;6.9528,-1.0022,0;6.9498,.007,0;6.0808,.5048,0;-2.7355,2.0462,0;9.3358,-2.3747,0;4.3407,.5126,0;-3.068,1.1031,0;-3.7094,.3291,0;-3.3588,-.6075,0;-2.3734,-.7779,0;-1.732,-.0039,0;2.6125,2.5047,0;7.4711,-3.6087,0;2.612,1.5047,0;7.8142,.5097,0;7.9702,-2.7421,0;8.4693,-1.8756,0;2.6102,-1.5042,0;5.2154,.0036,0;10.2013,-1.8737,0;6.0784,1.5048,0;-1.7525,2.2298,0;9.3369,-3.3747,0;-2.0761,.9405,0;-3.386,2.8057,0;-5.2178,-.5582,0;-3.3497,-2.3575,0;-1.5048,-1.2734,0;8.6787,1.0125,0;8.9684,-1.009,0;-.8671,.498,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;4.0167,.8934,0;4.6614,.8962,0;-3.503,1.3496,0;-4.0335,.7098,0;-3.8506,-.6978,0;-2.5424,-1.2485,0;-1.409,-.3856,0;2.1125,2.505,0;3.1125,2.5044,0;2.6128,3.0047,0;7.0378,-3.3592,0;7.9044,-3.8582,0;7.2216,-4.042,0;2.112,1.505,0;3.112,1.5044,0;7.5629,.942,0;8.0656,.0775,0;8.4035,-2.9917,0;7.5369,-2.4926,0;-3.2198,3.2773,0;-5.6528,-.3117,0;-3.7814,-2.6097,0;-1.5022,-1.7734,0;8.6771,1.5125,0;9.4684,-1.0085,0;
Duplicates	ChEBI8991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8991.sdf