CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36221_p7 (11768)

Formula C₂₅H₃₉N₂O₇S

MW 511.65

InChIKey UBZUEDFBRKNTOQ-YOZQXZEGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.78

logP 2.0722

PSA 197.1

MR 140.818

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.53097

PM7_Total_Energy_ev -6216.11439

PM7_Electronic_Energy_ev -54775.44447

PM7_Dipole_Debye 36.37252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.667

PM7_LUMO_Energy_ev 0.73

PM7_COSMO_Area_square_ang 557.06

PM7_COSMO_Volue_cubic_ang 639.43

PM7_Electron_Affinity_ev -0.73

PM7_Ionization_Energy_ev 5.667

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -2.4685

PM7_Electronigativity_ev 2.4685

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 0.9525546740659684

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-azaniumyl-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoate

SMILES C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)NCC(=O)[O-])[NH3+]

Canonical_SMILES CCCCC[C@@H](/C=C/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)[NH3+])O

InChI 1/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p-1/fC25H39N2O7S/h26-27H/q-1

InChI_3D 1S/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p+1/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1

AuxInfo 1/1/N:12,15,17,1,2,3,4,18,5,6,16,19,7,20,8,13,14,21,22,24,25,23,10,11,9,26,27,33,34,29,31,30,32,28,35/E:(30,31)(32,33)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;s10;s11;s12;s13;s15;s17;s18;s16;;s7s19;s8;s9s21;s20s23;s24;s9s14;d9;d10;d11;s10;s11;s22;s25;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s33;s34;s26;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-.5,2.5981,0;1.5,-2.5981,0;3.5,-5.5981,0;7.5,-2.5981,0;6,-6.4641,0;2.5,7.7942,0;6.5,-2.5981,0;5,-6.4641,0;2,6.9282,0;5.5,-2.5981,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;4.5,-2.5981,0;2.5,-4.5981,0;0,3.4641,0;2.5,-2.5981,0;2.5,-5.5981,0;3.5,-2.5981,0;2.5,-6.5981,0;4,-6.4641,0;4,-4.7321,0;8,-1.7321,0;6.5,-5.5981,0;8,-3.4641,0;6.5,-7.3301,0;-.866,3.9641,0;3.5,-1.5981,0;2.5,-3.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1,2.5981,0;1.25,-3.0311,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;6.5,-2.0981,0;6.5,-3.0981,0;5,-5.9641,0;5,-6.9641,0;2.433,6.6782,0;1.567,7.1782,0;5.5,-2.0981,0;5.5,-3.0981,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;4.5,-2.0981,0;4.5,-3.0981,0;3,-4.5981,0;2,-4.5981,0;.433,3.2141,0;2.5,-2.0981,0;2,-5.5981,0;3.5,-3.0981,0;2,-6.5981,0;3,-6.5981,0;3.75,-6.8971,0;-1.299,3.7141,0;3.933,-1.3481,0;2.5,-7.0981,0;

Duplicates ChEBI36221_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p7.sdf

Formula	C₂₅H₃₉N₂O₇S
MW	511.65
InChIKey	UBZUEDFBRKNTOQ-YOZQXZEGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.78
logP	2.0722
PSA	197.1
MR	140.818
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.53097
PM7_Total_Energy_ev	-6216.11439
PM7_Electronic_Energy_ev	-54775.44447
PM7_Dipole_Debye	36.37252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.667
PM7_LUMO_Energy_ev	0.73
PM7_COSMO_Area_square_ang	557.06
PM7_COSMO_Volue_cubic_ang	639.43
PM7_Electron_Affinity_ev	-0.73
PM7_Ionization_Energy_ev	5.667
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-2.4685
PM7_Electronigativity_ev	2.4685
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	0.9525546740659684
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-azaniumyl-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoate
SMILES	C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)NCC(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)[NH3+])O
InChI	1/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p-1/fC25H39N2O7S/h26-27H/q-1
InChI_3D	1S/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p+1/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1
AuxInfo	1/1/N:12,15,17,1,2,3,4,18,5,6,16,19,7,20,8,13,14,21,22,24,25,23,10,11,9,26,27,33,34,29,31,30,32,28,35/E:(30,31)(32,33)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;s10;s11;s12;s13;s15;s17;s18;s16;;s7s19;s8;s9s21;s20s23;s24;s9s14;d9;d10;d11;s10;s11;s22;s25;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s33;s34;s26;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-.5,2.5981,0;1.5,-2.5981,0;3.5,-5.5981,0;7.5,-2.5981,0;6,-6.4641,0;2.5,7.7942,0;6.5,-2.5981,0;5,-6.4641,0;2,6.9282,0;5.5,-2.5981,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;4.5,-2.5981,0;2.5,-4.5981,0;0,3.4641,0;2.5,-2.5981,0;2.5,-5.5981,0;3.5,-2.5981,0;2.5,-6.5981,0;4,-6.4641,0;4,-4.7321,0;8,-1.7321,0;6.5,-5.5981,0;8,-3.4641,0;6.5,-7.3301,0;-.866,3.9641,0;3.5,-1.5981,0;2.5,-3.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1,2.5981,0;1.25,-3.0311,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;6.5,-2.0981,0;6.5,-3.0981,0;5,-5.9641,0;5,-6.9641,0;2.433,6.6782,0;1.567,7.1782,0;5.5,-2.0981,0;5.5,-3.0981,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;4.5,-2.0981,0;4.5,-3.0981,0;3,-4.5981,0;2,-4.5981,0;.433,3.2141,0;2.5,-2.0981,0;2,-5.5981,0;3.5,-3.0981,0;2,-6.5981,0;3,-6.5981,0;3.75,-6.8971,0;-1.299,3.7141,0;3.933,-1.3481,0;2.5,-7.0981,0;
Duplicates	ChEBI36221_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p7.sdf