CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185391_s0_p0_t0 (100023)

Formula C₂₁H₃₈N₂O₆S

MW 446.6

InChIKey DNZGGYIFHBHZNM-PWIKPTQSNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 5.6022

PSA 175.58

MR 122.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.02152

PM7_Total_Energy_ev -5412.55396

PM7_Electronic_Energy_ev -45951.12195

PM7_Dipole_Debye 4.08067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 499.68

PM7_COSMO_Volue_cubic_ang 582.62

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.9294819490325623

OPENEYE_Name (~{E},11~{R},12~{S})-11-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-12-nitro-octadec-9-enoic acid

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

Canonical_SMILES CCCCCC[C@@H]([C@H](SC[C@@H](C(=O)O)N)/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)/f/h24,26H

InChI_3D 1S/C21H39N2O6S/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)(H,28,29)/b14-11+/t17-,18-,19+/m0/s1

AuxInfo 1/1/N:5,8,11,14,12,9,15,6,13,16,1,10,17,2,7,18,20,21,19,3,4,22,23,25,28,26,29,24,27,30/E:(24,25)(26,27)(28,29)/F:5,8,11,14,12,9,15,6,13,16,1,10,17,2,7,18,20,21,19,3,4,22,23,28,25,29,26,24,27,30/E:(28,29)/CRV:23.5/rA:68cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;;s2;s4s18;s17s19;s20;s21;s23;d3;d4;d23;s3;s4;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;s22;s22;s28;s29;/rC:;-.5,-.866,0;-4,6.9282,0;-3.4641,-3.7321,0;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,-2.7321,0;0,-1.7321,0;-2.5981,-3.2321,0;.5,-2.5981,0;-2.0981,-4.0981,0;1.366,-2.0981,0;2.2321,-2.5981,0;-3.5,7.7942,0;-3.4641,-4.732,0;1.366,-1.0981,0;-5,6.9282,0;-4.3301,-3.232,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;3.067,-8.0442,0;3.75,-8.2272,0;3.933,-7.5442,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;.433,-1.4821,0;-2.8481,-2.799,0;.067,-2.8481,0;-2.3481,-4.5311,0;-1.5981,-4.0981,0;-5.25,7.3612,0;-4.7631,-3.482,0;

Duplicates ChEBI185391_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t0.sdf

Formula	C₂₁H₃₈N₂O₆S
MW	446.6
InChIKey	DNZGGYIFHBHZNM-PWIKPTQSNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	5.6022
PSA	175.58
MR	122.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.02152
PM7_Total_Energy_ev	-5412.55396
PM7_Electronic_Energy_ev	-45951.12195
PM7_Dipole_Debye	4.08067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	499.68
PM7_COSMO_Volue_cubic_ang	582.62
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.9294819490325623
OPENEYE_Name	(~{E},11~{R},12~{S})-11-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-12-nitro-octadec-9-enoic acid
SMILES	C(=CC(C(CCCCCC)[N+](=O)[O-])SCC(C(=O)O)N)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCC[C@@H]([C@H](SC[C@@H](C(=O)O)N)/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)/f/h24,26H
InChI_3D	1S/C21H39N2O6S/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)(H,28,29)/b14-11+/t17-,18-,19+/m0/s1
AuxInfo	1/1/N:5,8,11,14,12,9,15,6,13,16,1,10,17,2,7,18,20,21,19,3,4,22,23,25,28,26,29,24,27,30/E:(24,25)(26,27)(28,29)/F:5,8,11,14,12,9,15,6,13,16,1,10,17,2,7,18,20,21,19,3,4,22,23,28,25,29,26,24,27,30/E:(28,29)/CRV:23.5/rA:68cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;;s2;s4s18;s17s19;s20;s21;s23;d3;d4;d23;s3;s4;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;s22;s22;s28;s29;/rC:;-.5,-.866,0;-4,6.9282,0;-3.4641,-3.7321,0;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,-2.7321,0;0,-1.7321,0;-2.5981,-3.2321,0;.5,-2.5981,0;-2.0981,-4.0981,0;1.366,-2.0981,0;2.2321,-2.5981,0;-3.5,7.7942,0;-3.4641,-4.732,0;1.366,-1.0981,0;-5,6.9282,0;-4.3301,-3.232,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;3.067,-8.0442,0;3.75,-8.2272,0;3.933,-7.5442,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;.433,-1.4821,0;-2.8481,-2.799,0;.067,-2.8481,0;-2.3481,-4.5311,0;-1.5981,-4.0981,0;-5.25,7.3612,0;-4.7631,-3.482,0;
Duplicates	ChEBI185391_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185391_s0_p0_t0.sdf