CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185391_s0_p0_t1 (100024)

Formula C₂₁H₃₇N₂O₆S

MW 445.59

InChIKey DNZGGYIFHBHZNM-XJLJHZDFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.2937

PSA 173.36

MR 125.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.54371

PM7_Total_Energy_ev -5401.22261

PM7_Electronic_Energy_ev -48621.69896

PM7_Dipole_Debye 18.24176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.025

PM7_LUMO_Energy_ev 1.953

PM7_COSMO_Area_square_ang 460.67

PM7_COSMO_Volue_cubic_ang 570.99

PM7_Electron_Affinity_ev -1.953

PM7_Ionization_Energy_ev 6.025

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -2.036

PM7_Electronigativity_ev 2.036

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 0.5195908749059914

OPENEYE_Name (~{E},11~{R},12~{S})-11-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-12-nitro-octadec-9-enoate

SMILES C(=CC(C(CCCCCC)N(=O)=O)SCC(C(=O)[O-])[NH3+])CCCCCCCC(=O)[O-]

Canonical_SMILES CCCCCC[C@@H]([C@H](SC[C@@H](C(=O)O)[NH3+])/C=C/CCCCCCCC(=O)O)N(=O)=O

InChI 1/C21H38N2O6S/c1-2-3-4-10-13-18(23(28)29)19(30-16-17(22)21(26)27)14-11-8-6-5-7-9-12-15-20(24)25/h11,14,17-19H,2-10,12-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/p-1/fC21H37N2O6S/h22H/q-1

InChI_3D 1S/C21H38N2O6S/c1-2-3-4-10-13-18(23(28)29)19(30-16-17(22)21(26)27)14-11-8-6-5-7-9-12-15-20(24)25/h11,14,17-19H,2-10,12-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/p+1/b14-11+/t17-,18-,19+/m0/s1

AuxInfo 1/1/N:5,8,11,14,12,9,15,6,13,16,1,10,17,2,7,18,20,21,19,3,4,23,22,24,26,25,27,28,29,30/E:(24,25)(26,27)(28,29)/F:m/E:m/CRV:23.5/rA:67cCCCCCCCCCCCCCCCCCCCCCNN+O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;;s2;s4s18;s17s19;s21;s20;s3;s4;d3;d4;d22;d22;s18s19;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;/rC:;-.5,-.866,0;-4,6.9282,0;3.0981,-1.0981,0;3.5,-7.7942,0;-.5,.866,0;-3.5,6.0622,0;3,-6.9282,0;-1,1.7321,0;-3,5.1962,0;2.5,-6.0622,0;-1.5,2.5981,0;-2.5,4.3301,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;1,-3.4641,0;1.7321,-.7321,0;0,-1.7321,0;2.5981,-.2321,0;.5,-2.5981,0;-.366,-3.0981,0;3.4641,.2679,0;-5,6.9282,0;4.0981,-1.0981,0;-3.5,7.7942,0;2.5981,-1.9641,0;-.366,-4.0981,0;-1.2321,-2.5981,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;1.9821,-1.1651,0;1.4821,-.299,0;-.433,-1.9821,0;2.3481,.201,0;.933,-2.3481,0;3.2141,.701,0;3.7141,-.1651,0;3.8971,.5179,0;

Duplicates ChEBI185391_s0_p0_t1;ChEBI185391_s0_p7_t0;ChEBI185391_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t1.sdf

Formula	C₂₁H₃₇N₂O₆S
MW	445.59
InChIKey	DNZGGYIFHBHZNM-XJLJHZDFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.2937
PSA	173.36
MR	125.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.54371
PM7_Total_Energy_ev	-5401.22261
PM7_Electronic_Energy_ev	-48621.69896
PM7_Dipole_Debye	18.24176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.025
PM7_LUMO_Energy_ev	1.953
PM7_COSMO_Area_square_ang	460.67
PM7_COSMO_Volue_cubic_ang	570.99
PM7_Electron_Affinity_ev	-1.953
PM7_Ionization_Energy_ev	6.025
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-2.036
PM7_Electronigativity_ev	2.036
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	0.5195908749059914
OPENEYE_Name	(~{E},11~{R},12~{S})-11-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-12-nitro-octadec-9-enoate
SMILES	C(=CC(C(CCCCCC)N(=O)=O)SCC(C(=O)[O-])[NH3+])CCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCCC[C@@H]([C@H](SC[C@@H](C(=O)O)[NH3+])/C=C/CCCCCCCC(=O)O)N(=O)=O
InChI	1/C21H38N2O6S/c1-2-3-4-10-13-18(23(28)29)19(30-16-17(22)21(26)27)14-11-8-6-5-7-9-12-15-20(24)25/h11,14,17-19H,2-10,12-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/p-1/fC21H37N2O6S/h22H/q-1
InChI_3D	1S/C21H38N2O6S/c1-2-3-4-10-13-18(23(28)29)19(30-16-17(22)21(26)27)14-11-8-6-5-7-9-12-15-20(24)25/h11,14,17-19H,2-10,12-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/p+1/b14-11+/t17-,18-,19+/m0/s1
AuxInfo	1/1/N:5,8,11,14,12,9,15,6,13,16,1,10,17,2,7,18,20,21,19,3,4,23,22,24,26,25,27,28,29,30/E:(24,25)(26,27)(28,29)/F:m/E:m/CRV:23.5/rA:67cCCCCCCCCCCCCCCCCCCCCCNN+O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;;s2;s4s18;s17s19;s21;s20;s3;s4;d3;d4;d22;d22;s18s19;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;/rC:;-.5,-.866,0;-4,6.9282,0;3.0981,-1.0981,0;3.5,-7.7942,0;-.5,.866,0;-3.5,6.0622,0;3,-6.9282,0;-1,1.7321,0;-3,5.1962,0;2.5,-6.0622,0;-1.5,2.5981,0;-2.5,4.3301,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;1,-3.4641,0;1.7321,-.7321,0;0,-1.7321,0;2.5981,-.2321,0;.5,-2.5981,0;-.366,-3.0981,0;3.4641,.2679,0;-5,6.9282,0;4.0981,-1.0981,0;-3.5,7.7942,0;2.5981,-1.9641,0;-.366,-4.0981,0;-1.2321,-2.5981,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;1.9821,-1.1651,0;1.4821,-.299,0;-.433,-1.9821,0;2.3481,.201,0;.933,-2.3481,0;3.2141,.701,0;3.7141,-.1651,0;3.8971,.5179,0;
Duplicates	ChEBI185391_s0_p0_t1;ChEBI185391_s0_p7_t0;ChEBI185391_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t1.sdf