CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8990 (4035)

Formula C₂₈H₂₈N₂O₁₁

MW 568.54

InChIKey SSJQVDUAKDRWTA-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.2

logP -0.087

PSA 197.87

MR 139.843

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.58999

PM7_Total_Energy_ev -7437.00428

PM7_Electronic_Energy_ev -69796.33979

PM7_Dipole_Debye 10.38584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 502.96

PM7_COSMO_Volue_cubic_ang 619.41

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.909495842274678

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(19~{S})-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1

AuxInfo 1/1/N:25,26,27,28,2,1,3,10,17,18,8,6,4,5,13,12,7,11,9,21,20,22,19,14,16,23,15,24,29,30,38,37,39,31,33,36,32,40,34,41,35/E:(35,36)/F:25,26,27,28,2,1,3,10,17,18,8,6,4,5,13,12,7,11,9,21,20,22,19,14,16,23,15,24,29,30,38,37,39,31,36,33,32,40,34,41,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;s13;s16;s19;s20;s21;s22;s12s15;;;s6s25;s24s26;d7s9;s11s14s17;d14;d15;d16;s15s18;s19s23;s16;s20;s21;s22;s24;s8s23;s1;s2;s3;s10;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s36;s37;s38;s39;s40;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;-2.7315,2.0516,0;4.3475,.5248,0;7.8213,.5337,0;-3.0658,1.1092,0;-3.7087,.3364,0;-3.36,-.6008,0;-2.3749,-.7732,0;-1.7321,-.0005,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;2.602,1.5096,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;-1.7481,2.2333,0;8.6966,.0402,0;-2.0742,.9446,0;-3.3805,2.8124,0;-5.2188,-.5479,0;-3.3543,-2.3508,0;-1.5073,-1.2704,0;7.1974,-2.2516,0;-.8662,.4998,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;-3.5004,1.3565,0;-4.0321,.7178,0;-3.8519,-.6902,0;-2.5449,-1.2435,0;-1.4098,-.3828,0;2.0966,2.5069,0;3.0966,2.5122,0;2.594,3.0096,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;2.102,1.5069,0;3.102,1.5123,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-3.2133,3.2836,0;-5.6534,-.3005,0;-3.7865,-2.6022,0;-1.5057,-1.7704,0;7.3711,-2.7204,0;

Duplicates ChEBI8990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8990.sdf

Formula	C₂₈H₂₈N₂O₁₁
MW	568.54
InChIKey	SSJQVDUAKDRWTA-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.2
logP	-0.087
PSA	197.87
MR	139.843
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.58999
PM7_Total_Energy_ev	-7437.00428
PM7_Electronic_Energy_ev	-69796.33979
PM7_Dipole_Debye	10.38584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	502.96
PM7_COSMO_Volue_cubic_ang	619.41
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.909495842274678
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(19~{S})-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1
AuxInfo	1/1/N:25,26,27,28,2,1,3,10,17,18,8,6,4,5,13,12,7,11,9,21,20,22,19,14,16,23,15,24,29,30,38,37,39,31,33,36,32,40,34,41,35/E:(35,36)/F:25,26,27,28,2,1,3,10,17,18,8,6,4,5,13,12,7,11,9,21,20,22,19,14,16,23,15,24,29,30,38,37,39,31,36,33,32,40,34,41,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;s13;s16;s19;s20;s21;s22;s12s15;;;s6s25;s24s26;d7s9;s11s14s17;d14;d15;d16;s15s18;s19s23;s16;s20;s21;s22;s24;s8s23;s1;s2;s3;s10;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s36;s37;s38;s39;s40;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;-2.7315,2.0516,0;4.3475,.5248,0;7.8213,.5337,0;-3.0658,1.1092,0;-3.7087,.3364,0;-3.36,-.6008,0;-2.3749,-.7732,0;-1.7321,-.0005,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;2.602,1.5096,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;-1.7481,2.2333,0;8.6966,.0402,0;-2.0742,.9446,0;-3.3805,2.8124,0;-5.2188,-.5479,0;-3.3543,-2.3508,0;-1.5073,-1.2704,0;7.1974,-2.2516,0;-.8662,.4998,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;-3.5004,1.3565,0;-4.0321,.7178,0;-3.8519,-.6902,0;-2.5449,-1.2435,0;-1.4098,-.3828,0;2.0966,2.5069,0;3.0966,2.5122,0;2.594,3.0096,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;2.102,1.5069,0;3.102,1.5123,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-3.2133,3.2836,0;-5.6534,-.3005,0;-3.7865,-2.6022,0;-1.5057,-1.7704,0;7.3711,-2.7204,0;
Duplicates	ChEBI8990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8990.sdf