CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2762 (813)

Formula C₂₈H₄₀N₂O₉

MW 548.63

InChIKey UIFFUZWRFRDZJC-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.12

logP 4.5802

PSA 157.33

MR 144.43

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.95456

PM7_Total_Energy_ev -7011.66213

PM7_Electronic_Energy_ev -68238.1591

PM7_Dipole_Debye 6.41544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 561.69

PM7_COSMO_Volue_cubic_ang 673.8

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.9863913190599236

OPENEYE_Name [(2~{R},3~{S},6~{S},7~{R},8~{R})-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

SMILES c1cc(c(c(c1)NC=O)O)C(=O)NC2C(=O)OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)CC(C)C)C

Canonical_SMILES CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O

InChI 1/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/f/h29-30H

InChI_3D 1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

AuxInfo 1/1/N:19,20,21,17,18,24,26,27,25,1,23,2,3,22,9,28,15,16,4,12,5,11,13,6,14,10,7,8,29,30,33,35,38,34,31,32,36,37,39/E:(2,3)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;;s7;s8;s12;s13;s14;s15;s16;;;;s11;s12;s19;s23;s24;s25s26;s20s21s22;s5s9;s10s13;d7;d8;d9;d10;d11;s7s15;s8s16;s6;s11s14;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s38;/rC:5.933,4.1851,0;5.1899,3.5159,0;6.8859,3.8817,0;5.4018,2.5333,0;7.0979,2.8991,0;6.3569,2.2199,0;;1.819,1.8116,0;8.7899,3.2693,0;4.6587,1.8641,0;-2.4577,3.3145,0;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;3.3345,-.6825,0;.6443,2.7748,0;-3.5089,-3.864,0;-2.2106,5.5369,0;-3.4946,6.1296,0;-2.8034,4.2529,0;-1.2076,-.4428,0;-2.5686,-4.2042,0;-1.5479,-1.3832,0;-2.2283,-3.2639,0;-1.8881,-2.3235,0;-3.149,5.1912,0;8.0507,2.5957,0;3.7077,2.1731,0;.0019,-1,0;2.128,2.7627,0;8.5762,4.2462,0;4.8667,.886,0;-3.0976,2.546,0;.8672,.5018,0;.8674,1.5025,0;6.5677,1.2424,0;-1.4723,3.1446,0;5.8276,4.6739,0;4.7142,3.6697,0;7.256,4.2179,0;9.2663,3.1176,0;-1.3599,.5839,0;2.7788,.6675,0;-1.3596,1.4147,0;1.6156,-.2643,0;-.3221,2.3924,0;3.5845,-.2495,0;3.7675,-.9325,0;3.0845,-1.1155,0;1.0267,2.4527,0;.2619,3.0969,0;.9664,3.1572,0;-3.679,-4.3341,0;-3.3388,-3.3938,0;-3.9791,-3.6939,0;-2.0378,5.0677,0;-2.3835,6.0061,0;-1.7415,5.7097,0;-3.0255,6.3024,0;-3.9638,5.9568,0;-3.6675,6.5988,0;-2.3342,4.4257,0;-3.2726,4.08,0;-.7375,-.613,0;-1.6778,-.2727,0;-2.7387,-4.6744,0;-2.0984,-4.3743,0;-1.0777,-1.5533,0;-2.018,-1.2131,0;-2.6985,-3.0937,0;-1.7582,-3.434,0;-1.4179,-2.4936,0;-2.3583,-2.1534,0;-3.6182,5.0184,0;8.1576,2.1073,0;3.6037,2.6622,0;6.1972,.9067,0;

Duplicates ChEBI2762;ChEBI94396_s0;ChEBI94424_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2762.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2762.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2762.sdf

Formula	C₂₈H₄₀N₂O₉
MW	548.63
InChIKey	UIFFUZWRFRDZJC-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.12
logP	4.5802
PSA	157.33
MR	144.43
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.95456
PM7_Total_Energy_ev	-7011.66213
PM7_Electronic_Energy_ev	-68238.1591
PM7_Dipole_Debye	6.41544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	561.69
PM7_COSMO_Volue_cubic_ang	673.8
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.9863913190599236
OPENEYE_Name	[(2~{R},3~{S},6~{S},7~{R},8~{R})-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILES	c1cc(c(c(c1)NC=O)O)C(=O)NC2C(=O)OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)CC(C)C)C
Canonical_SMILES	CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O
InChI	1/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/f/h29-30H
InChI_3D	1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
AuxInfo	1/1/N:19,20,21,17,18,24,26,27,25,1,23,2,3,22,9,28,15,16,4,12,5,11,13,6,14,10,7,8,29,30,33,35,38,34,31,32,36,37,39/E:(2,3)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;;s7;s8;s12;s13;s14;s15;s16;;;;s11;s12;s19;s23;s24;s25s26;s20s21s22;s5s9;s10s13;d7;d8;d9;d10;d11;s7s15;s8s16;s6;s11s14;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s38;/rC:5.933,4.1851,0;5.1899,3.5159,0;6.8859,3.8817,0;5.4018,2.5333,0;7.0979,2.8991,0;6.3569,2.2199,0;;1.819,1.8116,0;8.7899,3.2693,0;4.6587,1.8641,0;-2.4577,3.3145,0;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;3.3345,-.6825,0;.6443,2.7748,0;-3.5089,-3.864,0;-2.2106,5.5369,0;-3.4946,6.1296,0;-2.8034,4.2529,0;-1.2076,-.4428,0;-2.5686,-4.2042,0;-1.5479,-1.3832,0;-2.2283,-3.2639,0;-1.8881,-2.3235,0;-3.149,5.1912,0;8.0507,2.5957,0;3.7077,2.1731,0;.0019,-1,0;2.128,2.7627,0;8.5762,4.2462,0;4.8667,.886,0;-3.0976,2.546,0;.8672,.5018,0;.8674,1.5025,0;6.5677,1.2424,0;-1.4723,3.1446,0;5.8276,4.6739,0;4.7142,3.6697,0;7.256,4.2179,0;9.2663,3.1176,0;-1.3599,.5839,0;2.7788,.6675,0;-1.3596,1.4147,0;1.6156,-.2643,0;-.3221,2.3924,0;3.5845,-.2495,0;3.7675,-.9325,0;3.0845,-1.1155,0;1.0267,2.4527,0;.2619,3.0969,0;.9664,3.1572,0;-3.679,-4.3341,0;-3.3388,-3.3938,0;-3.9791,-3.6939,0;-2.0378,5.0677,0;-2.3835,6.0061,0;-1.7415,5.7097,0;-3.0255,6.3024,0;-3.9638,5.9568,0;-3.6675,6.5988,0;-2.3342,4.4257,0;-3.2726,4.08,0;-.7375,-.613,0;-1.6778,-.2727,0;-2.7387,-4.6744,0;-2.0984,-4.3743,0;-1.0777,-1.5533,0;-2.018,-1.2131,0;-2.6985,-3.0937,0;-1.7582,-3.434,0;-1.4179,-2.4936,0;-2.3583,-2.1534,0;-3.6182,5.0184,0;8.1576,2.1073,0;3.6037,2.6622,0;6.1972,.9067,0;
Duplicates	ChEBI2762;ChEBI94396_s0;ChEBI94424_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2762.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2762.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2762.sdf