CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5617 (2392)

Formula C₂₈H₂₆N₂O₆

MW 486.52

InChIKey ZTSCGHFGGQONGE-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.5313

PSA 91.9

MR 134.707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.41107

PM7_Total_Energy_ev -5931.79626

PM7_Electronic_Energy_ev -59595.83086

PM7_Dipole_Debye 3.47853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 423.82

PM7_COSMO_Volue_cubic_ang 555.09

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.6699063231850118

OPENEYE_Name (1~{S},2~{S},14~{R},15~{S})-4,8,9-trimethoxy-16,16-dimethyl-13,17-dioxa-11,25-diazaheptacyclo[13.12.0.0^{2,14}.0^{3,12}.0^{5,10}.0^{18,27}.0^{19,24}]heptacosa-3,5(10),6,8,11,18(27),19,21,23-nonaen-26-one

SMILES c1ccc2c(c1)c3c(c(=O)[nH]2)C4C5c6c(c7ccc(c(c7nc6OC5C4C(O3)(C)C)OC)OC)OC

Canonical_SMILES COc1c2c(O[C@@H]3[C@H]2[C@H]2[C@@H]3C(C)(C)Oc3c2c(=O)[nH]c2c3cccc2)nc2c1ccc(c2OC)OC

InChI 1/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/f/h29H

InChI_3D 1S/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/t16-,17+,20+,25-/m1/s1

AuxInfo 1/1/N:24,25,26,27,28,1,2,4,5,3,6,8,7,11,12,20,19,17,9,21,10,13,16,14,22,18,15,23,30,29,31,34,35,36,32,33/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d7;d5s8;s6;s7d9;s10d12;s9;s8;d16;s17;s9;s17s19;s20;s19s21;s21;s23;s23;;;;s10d15;s11s18;d18;s15s22;s16s23;s12s26;s13s27;s14s28;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;/rC:;-.5,.866,0;6.1351,5.552,0;1,0,0;0,1.7321,0;6.9441,6.1398,0;6.2396,4.5575,0;1.5,.866,0;5.5352,2.9752,0;7.1532,4.1508,0;1,1.7321,0;7.8577,5.7331,0;5.4306,3.9697,0;7.9622,4.7385,0;6.4487,2.5685,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;4.866,2.232,0;4,1.732,0;4.5,.866,0;5.366,1.366,0;4,0,0;5.6445,-.5985,0;3.6961,-1.7234,0;9.5802,5.9141,0;4.4126,5.371,0;8.9803,3.3373,0;7.2577,3.1562,0;1.5,2.5981,0;3,3.4641,0;6.3442,1.5739,0;3,0,0;8.6667,6.3209,0;4.5171,4.3765,0;8.8758,4.3318,0;-.25,-.433,0;-1,.866,0;5.6783,5.7554,0;1.25,-.433,0;-.25,2.1651,0;6.8919,6.6371,0;4.5514,2.6206,0;3.8706,2.215,0;4,.866,0;5.5452,.8992,0;5.8155,-.1287,0;5.4734,-1.0684,0;6.1143,-.7695,0;4.1885,-1.8102,0;3.2037,-1.6366,0;3.6093,-2.2158,0;9.7836,6.3709,0;9.3769,5.4573,0;10.037,5.7107,0;4.9098,5.4232,0;3.9153,5.3187,0;4.3603,5.8682,0;8.483,3.285,0;9.4775,3.3895,0;9.0325,2.84,0;1.25,3.0311,0;

Duplicates ChEBI5617

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5617.sdf

Formula	C₂₈H₂₆N₂O₆
MW	486.52
InChIKey	ZTSCGHFGGQONGE-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.5313
PSA	91.9
MR	134.707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.41107
PM7_Total_Energy_ev	-5931.79626
PM7_Electronic_Energy_ev	-59595.83086
PM7_Dipole_Debye	3.47853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	423.82
PM7_COSMO_Volue_cubic_ang	555.09
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.6699063231850118
OPENEYE_Name	(1~{S},2~{S},14~{R},15~{S})-4,8,9-trimethoxy-16,16-dimethyl-13,17-dioxa-11,25-diazaheptacyclo[13.12.0.0^{2,14}.0^{3,12}.0^{5,10}.0^{18,27}.0^{19,24}]heptacosa-3,5(10),6,8,11,18(27),19,21,23-nonaen-26-one
SMILES	c1ccc2c(c1)c3c(c(=O)[nH]2)C4C5c6c(c7ccc(c(c7nc6OC5C4C(O3)(C)C)OC)OC)OC
Canonical_SMILES	COc1c2c(O[C@@H]3[C@H]2[C@H]2[C@@H]3C(C)(C)Oc3c2c(=O)[nH]c2c3cccc2)nc2c1ccc(c2OC)OC
InChI	1/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/f/h29H
InChI_3D	1S/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/t16-,17+,20+,25-/m1/s1
AuxInfo	1/1/N:24,25,26,27,28,1,2,4,5,3,6,8,7,11,12,20,19,17,9,21,10,13,16,14,22,18,15,23,30,29,31,34,35,36,32,33/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d7;d5s8;s6;s7d9;s10d12;s9;s8;d16;s17;s9;s17s19;s20;s19s21;s21;s23;s23;;;;s10d15;s11s18;d18;s15s22;s16s23;s12s26;s13s27;s14s28;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;/rC:;-.5,.866,0;6.1351,5.552,0;1,0,0;0,1.7321,0;6.9441,6.1398,0;6.2396,4.5575,0;1.5,.866,0;5.5352,2.9752,0;7.1532,4.1508,0;1,1.7321,0;7.8577,5.7331,0;5.4306,3.9697,0;7.9622,4.7385,0;6.4487,2.5685,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;4.866,2.232,0;4,1.732,0;4.5,.866,0;5.366,1.366,0;4,0,0;5.6445,-.5985,0;3.6961,-1.7234,0;9.5802,5.9141,0;4.4126,5.371,0;8.9803,3.3373,0;7.2577,3.1562,0;1.5,2.5981,0;3,3.4641,0;6.3442,1.5739,0;3,0,0;8.6667,6.3209,0;4.5171,4.3765,0;8.8758,4.3318,0;-.25,-.433,0;-1,.866,0;5.6783,5.7554,0;1.25,-.433,0;-.25,2.1651,0;6.8919,6.6371,0;4.5514,2.6206,0;3.8706,2.215,0;4,.866,0;5.5452,.8992,0;5.8155,-.1287,0;5.4734,-1.0684,0;6.1143,-.7695,0;4.1885,-1.8102,0;3.2037,-1.6366,0;3.6093,-2.2158,0;9.7836,6.3709,0;9.3769,5.4573,0;10.037,5.7107,0;4.9098,5.4232,0;3.9153,5.3187,0;4.3603,5.8682,0;8.483,3.285,0;9.4775,3.3895,0;9.0325,2.84,0;1.25,3.0311,0;
Duplicates	ChEBI5617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5617.sdf