CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184586_s0_p0_t0 (99286)

Formula C₂₁H₃₈N₂O₆S

MW 446.6

InChIKey ZLHMTQRLEBHTLQ-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 7

Chiral_Centers 2

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 0.23

logP 5.9514

PSA 175.58

MR 122.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.40059

PM7_Total_Energy_ev -5412.49489

PM7_Electronic_Energy_ev -46734.87449

PM7_Dipole_Debye 8.36524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 482.72

PM7_COSMO_Volue_cubic_ang 587.03

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 3.0157443216509954

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

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

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

InChI 1/C21H38N2O6S/c1-2-3-4-9-12-18(30-16-19(22)21(26)27)15-14-17(23(28)29)11-8-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H39N2O6S/c1-2-3-4-9-12-18(30-16-19(22)21(26)27)15-14-17(23(28)29)11-8-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b17-14+/t18-,19+/m0/s1

AuxInfo 1/1/N:5,9,12,15,16,13,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,25,28,26,29,24,27,30/E:(24,25)(26,27)(28,29)/F:5,9,12,15,16,13,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,28,25,29,26,24,27,30/E:(28,29)/CRV:23.5/rA:68cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13s14;s15;s17;;s4s19;s6s18;s20;s2;s23;d3;d4;d23;s3;s4;s19s21;s1;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;s19;s20;s21;s22;s22;s28;s29;/rC:;-.5,-.866,0;3.5,-7.7942,0;1.0981,4.0981,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3.5,6.0622,0;.5,-2.5981,0;2.5,-6.0622,0;-3,5.1962,0;1,-3.4641,0;2,-5.1962,0;-2.5,4.3301,0;1.5,-4.3301,0;-2,3.4641,0;-1.5,2.5981,0;.7321,2.7321,0;1.5981,3.2321,0;-1,1.7321,0;2.4641,3.7321,0;-1.5,-.866,0;-2,-1.7321,0;3,-8.6603,0;1.5981,4.9641,0;-2,0,0;4.5,-7.7942,0;.0981,4.0981,0;-.134,2.2321,0;.5,0,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.25,7.3612,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;.4821,3.1651,0;.9821,2.299,0;1.8481,2.799,0;-1.433,1.4821,0;2.4641,4.2321,0;2.8971,3.4821,0;4.75,-8.2272,0;-.1519,4.5311,0;

Duplicates ChEBI184586_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184586_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184586_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184586_s0_p0_t0.sdf

Formula	C₂₁H₃₈N₂O₆S
MW	446.6
InChIKey	ZLHMTQRLEBHTLQ-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	7
Chiral_Centers	2
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	0.23
logP	5.9514
PSA	175.58
MR	122.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.40059
PM7_Total_Energy_ev	-5412.49489
PM7_Electronic_Energy_ev	-46734.87449
PM7_Dipole_Debye	8.36524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	482.72
PM7_COSMO_Volue_cubic_ang	587.03
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	3.0157443216509954
OPENEYE_Name	(~{E},12~{S})-12-[(2~{S})-2-amino-2-carboxy-ethyl]sulfanyl-9-nitro-octadec-9-enoic acid
SMILES	C(=C(CCCCCCCC(=O)O)[N+](=O)[O-])CC(CCCCCC)SCC(C(=O)O)N
Canonical_SMILES	CCCCCC[C@@H](C/C=C(/[N](=O)O)CCCCCCCC(=O)O)SC[C@H](C(=O)O)N
InChI	1/C21H38N2O6S/c1-2-3-4-9-12-18(30-16-19(22)21(26)27)15-14-17(23(28)29)11-8-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H39N2O6S/c1-2-3-4-9-12-18(30-16-19(22)21(26)27)15-14-17(23(28)29)11-8-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b17-14+/t18-,19+/m0/s1
AuxInfo	1/1/N:5,9,12,15,16,13,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,25,28,26,29,24,27,30/E:(24,25)(26,27)(28,29)/F:5,9,12,15,16,13,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,28,25,29,26,24,27,30/E:(28,29)/CRV:23.5/rA:68cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13s14;s15;s17;;s4s19;s6s18;s20;s2;s23;d3;d4;d23;s3;s4;s19s21;s1;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;s19;s20;s21;s22;s22;s28;s29;/rC:;-.5,-.866,0;3.5,-7.7942,0;1.0981,4.0981,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3.5,6.0622,0;.5,-2.5981,0;2.5,-6.0622,0;-3,5.1962,0;1,-3.4641,0;2,-5.1962,0;-2.5,4.3301,0;1.5,-4.3301,0;-2,3.4641,0;-1.5,2.5981,0;.7321,2.7321,0;1.5981,3.2321,0;-1,1.7321,0;2.4641,3.7321,0;-1.5,-.866,0;-2,-1.7321,0;3,-8.6603,0;1.5981,4.9641,0;-2,0,0;4.5,-7.7942,0;.0981,4.0981,0;-.134,2.2321,0;.5,0,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.25,7.3612,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;.4821,3.1651,0;.9821,2.299,0;1.8481,2.799,0;-1.433,1.4821,0;2.4641,4.2321,0;2.8971,3.4821,0;4.75,-8.2272,0;-.1519,4.5311,0;
Duplicates	ChEBI184586_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184586_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184586_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184586_s0_p0_t0.sdf