CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36221_p0 (11767)

Formula C₂₅H₄₀N₂O₇S

MW 512.66

InChIKey UBZUEDFBRKNTOQ-XMIDKYLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 25

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -0.64

logP 3.4893

PSA 195.48

MR 139.56

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.53325

PM7_Total_Energy_ev -6227.46768

PM7_Electronic_Energy_ev -55044.45516

PM7_Dipole_Debye 3.34662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 568.62

PM7_COSMO_Volue_cubic_ang 657.8

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.7672903215434084

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

SMILES C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N

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)N)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)/f/h27,30,32H

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)/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:12,15,17,1,2,3,4,18,5,6,16,19,7,20,8,13,14,21,22,24,25,23,10,11,9,26,27,33,34,31,29,32,30,28,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-.5,2.5981,0;-3,-1.7321,0;-6.9641,-.5981,0;-6,-6.9282,0;-8.6962,1.4019,0;2.5,7.7942,0;-5.5,-6.0622,0;-7.8301,.9019,0;2,6.9282,0;-5,-5.1962,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-4.5,-4.3301,0;-5.2321,-1.5981,0;0,3.4641,0;-3.5,-2.5981,0;-6.0981,-1.0981,0;-4,-3.4641,0;-6.5981,-1.9641,0;-6.9641,.4019,0;-7.8301,-1.0981,0;-5.5,-7.7942,0;-9.5622,.9019,0;-7,-6.9282,0;-8.6962,2.4019,0;-.866,3.9641,0;-3.134,-3.9641,0;-4.366,-2.0981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-1,2.5981,0;-3.25,-1.299,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-5.067,-6.3122,0;-5.933,-5.8122,0;-8.0801,.4689,0;-7.5801,1.3349,0;2.433,6.6782,0;1.567,7.1782,0;-4.567,-5.4462,0;-5.433,-4.9462,0;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;-4.067,-4.5801,0;-4.933,-4.0801,0;-5.4821,-2.0311,0;-4.9821,-1.1651,0;.433,3.2141,0;-3.067,-2.8481,0;-5.8481,-.6651,0;-4.433,-3.2141,0;-7.0981,-1.9641,0;-6.3481,-2.3971,0;-6.5311,.6519,0;-7.25,-7.3612,0;-9.1292,2.6519,0;-1.299,3.7141,0;-3.134,-4.4641,0;

Duplicates ChEBI36221_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p0.sdf

Formula	C₂₅H₄₀N₂O₇S
MW	512.66
InChIKey	UBZUEDFBRKNTOQ-XMIDKYLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	25
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-0.64
logP	3.4893
PSA	195.48
MR	139.56
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.53325
PM7_Total_Energy_ev	-6227.46768
PM7_Electronic_Energy_ev	-55044.45516
PM7_Dipole_Debye	3.34662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	568.62
PM7_COSMO_Volue_cubic_ang	657.8
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.7672903215434084
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoic acid
SMILES	C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N
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)N)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)/f/h27,30,32H
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)/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:12,15,17,1,2,3,4,18,5,6,16,19,7,20,8,13,14,21,22,24,25,23,10,11,9,26,27,33,34,31,29,32,30,28,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-.5,2.5981,0;-3,-1.7321,0;-6.9641,-.5981,0;-6,-6.9282,0;-8.6962,1.4019,0;2.5,7.7942,0;-5.5,-6.0622,0;-7.8301,.9019,0;2,6.9282,0;-5,-5.1962,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-4.5,-4.3301,0;-5.2321,-1.5981,0;0,3.4641,0;-3.5,-2.5981,0;-6.0981,-1.0981,0;-4,-3.4641,0;-6.5981,-1.9641,0;-6.9641,.4019,0;-7.8301,-1.0981,0;-5.5,-7.7942,0;-9.5622,.9019,0;-7,-6.9282,0;-8.6962,2.4019,0;-.866,3.9641,0;-3.134,-3.9641,0;-4.366,-2.0981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-1,2.5981,0;-3.25,-1.299,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-5.067,-6.3122,0;-5.933,-5.8122,0;-8.0801,.4689,0;-7.5801,1.3349,0;2.433,6.6782,0;1.567,7.1782,0;-4.567,-5.4462,0;-5.433,-4.9462,0;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;-4.067,-4.5801,0;-4.933,-4.0801,0;-5.4821,-2.0311,0;-4.9821,-1.1651,0;.433,3.2141,0;-3.067,-2.8481,0;-5.8481,-.6651,0;-4.433,-3.2141,0;-7.0981,-1.9641,0;-6.3481,-2.3971,0;-6.5311,.6519,0;-7.25,-7.3612,0;-9.1292,2.6519,0;-1.299,3.7141,0;-3.134,-4.4641,0;
Duplicates	ChEBI36221_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36221_p0.sdf