CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184610_p7 (99309)

Formula C₂₅H₄₁N₂O₇S

MW 513.67

InChIKey PPVZAWNVARPNML-GTNCQFSNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 26

Unbranched_Chain 9

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 -0.2

logP 2.2962

PSA 197.1

MR 141.292

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.33318

PM7_Total_Energy_ev -6242.14654

PM7_Electronic_Energy_ev -58784.42197

PM7_Dipole_Debye 24.25219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.803

PM7_LUMO_Energy_ev 0.26

PM7_COSMO_Area_square_ang 519.23

PM7_COSMO_Volue_cubic_ang 673.01

PM7_Electron_Affinity_ev -0.26

PM7_Ionization_Energy_ev 4.803

PM7_Energy_Gap_ev 5.063

PM7_Global_Hardness_ev 2.5315

PM7_Global_Softness_ev 0.39502271380604387

PM7_Chemical_Potential_ev -2.2715

PM7_Electronigativity_ev 2.2715

PM7_Back_Donation_Energy_ev -0.632875

PM7_Electrophilicity_ev 1.0191017677266443

OPENEYE_Name (5~{Z},8~{Z},11~{S},12~{E},14~{R},15~{S})-14-[(2~{R})-2-azaniumyl-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-11,15-dihydroxy-icosa-5,8,12-trienoate

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

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

InChI 1/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p-1/fC25H41N2O7S/h26-27H/q-1

InChI_3D 1S/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p+1/b6-4-,10-7-,16-15+/t19-,20-,21-,22+/m0/s1

AuxInfo 1/1/N:10,16,18,1,11,3,2,12,19,4,17,13,20,14,5,6,15,21,22,24,25,23,8,9,7,26,27,33,34,29,31,30,32,28,35/E:(30,31)(32,33)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s8;s9;s10;s12s14;s16;s18;s19;;s5s13;s6;s7s21;s20s23;s24;s7s15;d7;d8;d9;s8;s9;s22;s25;s21s23;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3.5,-.866,0;-4.5,-.866,0;-2.9019,-4.0981,0;1.5,-4.3301,0;-3.4019,-6.6962,0;-8,-6.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;1,-3.4641,0;-2.9019,-5.8301,0;-7.5,-6.0622,0;.5,-2.5981,0;-7,-5.1962,0;-6.5,-4.3301,0;-6,-3.4641,0;-3.268,-2.7321,0;-3,0,0;-5,-1.732,0;-2.4019,-3.2321,0;-5.5,-2.5981,0;-1.5359,-3.7321,0;-2.4019,-4.9641,0;-3.9019,-4.0981,0;1,-5.1962,0;-4.4019,-6.6962,0;2.5,-4.3301,0;-2.9019,-7.5622,0;-3.866,.5,0;-6.366,-2.0981,0;-4.134,-2.232,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;-3.25,-1.299,0;-4.75,-.433,0;-7.567,-7.1782,0;-8.433,-6.6782,0;-8.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;.567,-3.7141,0;1.433,-3.2141,0;-3.3349,-5.5801,0;-2.4689,-6.0801,0;-7.933,-5.8122,0;-7.067,-6.3122,0;.933,-2.3481,0;.067,-2.8481,0;-7.433,-4.9462,0;-6.567,-5.4462,0;-6.933,-4.0801,0;-6.067,-4.5801,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-3.518,-3.1651,0;-3.018,-2.299,0;-2.567,-.25,0;-5.433,-1.482,0;-2.1519,-2.799,0;-5.067,-2.8481,0;-1.2859,-3.299,0;-1.7859,-4.1651,0;-1.9019,-4.9641,0;-3.866,1,0;-6.799,-2.3481,0;-1.1029,-3.9821,0;

Duplicates ChEBI184610_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p7.sdf

Formula	C₂₅H₄₁N₂O₇S
MW	513.67
InChIKey	PPVZAWNVARPNML-GTNCQFSNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	26
Unbranched_Chain	9
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	-0.2
logP	2.2962
PSA	197.1
MR	141.292
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.33318
PM7_Total_Energy_ev	-6242.14654
PM7_Electronic_Energy_ev	-58784.42197
PM7_Dipole_Debye	24.25219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.803
PM7_LUMO_Energy_ev	0.26
PM7_COSMO_Area_square_ang	519.23
PM7_COSMO_Volue_cubic_ang	673.01
PM7_Electron_Affinity_ev	-0.26
PM7_Ionization_Energy_ev	4.803
PM7_Energy_Gap_ev	5.063
PM7_Global_Hardness_ev	2.5315
PM7_Global_Softness_ev	0.39502271380604387
PM7_Chemical_Potential_ev	-2.2715
PM7_Electronigativity_ev	2.2715
PM7_Back_Donation_Energy_ev	-0.632875
PM7_Electrophilicity_ev	1.0191017677266443
OPENEYE_Name	(5~{Z},8~{Z},11~{S},12~{E},14~{R},15~{S})-14-[(2~{R})-2-azaniumyl-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-11,15-dihydroxy-icosa-5,8,12-trienoate
SMILES	C(=CCCCC(=O)[O-])CC=CCC(C=CC(C(CCCCC)O)SCC(C(=O)NCC(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCC[C@@H]([C@H](SC[C@@H](C(=O)NCC(=O)O)[NH3+])/C=C/[C@H](C/C=CC/C=CCCCC(=O)O)O)O
InChI	1/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p-1/fC25H41N2O7S/h26-27H/q-1
InChI_3D	1S/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/p+1/b6-4-,10-7-,16-15+/t19-,20-,21-,22+/m0/s1
AuxInfo	1/1/N:10,16,18,1,11,3,2,12,19,4,17,13,20,14,5,6,15,21,22,24,25,23,8,9,7,26,27,33,34,29,31,30,32,28,35/E:(30,31)(32,33)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s8;s9;s10;s12s14;s16;s18;s19;;s5s13;s6;s7s21;s20s23;s24;s7s15;d7;d8;d9;s8;s9;s22;s25;s21s23;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3.5,-.866,0;-4.5,-.866,0;-2.9019,-4.0981,0;1.5,-4.3301,0;-3.4019,-6.6962,0;-8,-6.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;1,-3.4641,0;-2.9019,-5.8301,0;-7.5,-6.0622,0;.5,-2.5981,0;-7,-5.1962,0;-6.5,-4.3301,0;-6,-3.4641,0;-3.268,-2.7321,0;-3,0,0;-5,-1.732,0;-2.4019,-3.2321,0;-5.5,-2.5981,0;-1.5359,-3.7321,0;-2.4019,-4.9641,0;-3.9019,-4.0981,0;1,-5.1962,0;-4.4019,-6.6962,0;2.5,-4.3301,0;-2.9019,-7.5622,0;-3.866,.5,0;-6.366,-2.0981,0;-4.134,-2.232,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;-3.25,-1.299,0;-4.75,-.433,0;-7.567,-7.1782,0;-8.433,-6.6782,0;-8.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;.567,-3.7141,0;1.433,-3.2141,0;-3.3349,-5.5801,0;-2.4689,-6.0801,0;-7.933,-5.8122,0;-7.067,-6.3122,0;.933,-2.3481,0;.067,-2.8481,0;-7.433,-4.9462,0;-6.567,-5.4462,0;-6.933,-4.0801,0;-6.067,-4.5801,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-3.518,-3.1651,0;-3.018,-2.299,0;-2.567,-.25,0;-5.433,-1.482,0;-2.1519,-2.799,0;-5.067,-2.8481,0;-1.2859,-3.299,0;-1.7859,-4.1651,0;-1.9019,-4.9641,0;-3.866,1,0;-6.799,-2.3481,0;-1.1029,-3.9821,0;
Duplicates	ChEBI184610_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184610_p7.sdf