CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184798_s0_p0_t0 (99492)

Formula C₂₁H₃₈N₂O₆S

MW 446.6

InChIKey YMJWRQDWULDWDN-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 -238.23283

PM7_Total_Energy_ev -5412.57149

PM7_Electronic_Energy_ev -47043.5886

PM7_Dipole_Debye 4.22276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 469.58

PM7_COSMO_Volue_cubic_ang 584.96

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.058893821454634

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

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

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

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

InChI_3D 1S/C21H39N2O6S/c1-2-3-4-8-11-17(23(28)29)14-15-18(30-16-19(22)21(26)27)12-9-6-5-7-10-13-20(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:5,9,12,13,15,16,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,25,28,26,29,24,27,30/E:(24,25)(26,27)(28,29)/F:5,9,12,13,15,16,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,28,25,29,26,24,27,30/E:(28,29)/CRV:23.5/rA:68cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s7;s8;s9;s10s12;s11;s14;s15;s16;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;-5,8.6603,0;1.0981,4.0981,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-4.5,7.7942,0;-5.5,-.866,0;-2.5,-.866,0;-4,6.9282,0;-4.5,-.866,0;-3.5,-.866,0;-3.5,6.0622,0;-3,5.1962,0;-2.5,4.3301,0;-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;0,-1.7321,0;-.5,-2.5981,0;-6,8.6603,0;1.5981,4.9641,0;1,-1.7321,0;-4.5,9.5263,0;.0981,4.0981,0;-.134,2.2321,0;.5,0,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.933,4.0801,0;-2.067,4.5801,0;-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;-4.75,9.9593,0;-.1519,4.5311,0;

Duplicates ChEBI184798_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184798_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184798_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184798_s0_p0_t0.sdf

Formula	C₂₁H₃₈N₂O₆S
MW	446.6
InChIKey	YMJWRQDWULDWDN-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	-238.23283
PM7_Total_Energy_ev	-5412.57149
PM7_Electronic_Energy_ev	-47043.5886
PM7_Dipole_Debye	4.22276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	469.58
PM7_COSMO_Volue_cubic_ang	584.96
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.058893821454634
OPENEYE_Name	(~{E},9~{S})-9-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-12-nitro-octadec-11-enoic acid
SMILES	C(=C(CCCCCC)[N+](=O)[O-])CC(CCCCCCCC(=O)O)SCC(C(=O)O)N
Canonical_SMILES	CCCCCC/C(=CC[C@@H](SC[C@@H](C(=O)O)N)CCCCCCCC(=O)O)/[N](=O)O
InChI	1/C21H38N2O6S/c1-2-3-4-8-11-17(23(28)29)14-15-18(30-16-19(22)21(26)27)12-9-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H39N2O6S/c1-2-3-4-8-11-17(23(28)29)14-15-18(30-16-19(22)21(26)27)12-9-6-5-7-10-13-20(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:5,9,12,13,15,16,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,25,28,26,29,24,27,30/E:(24,25)(26,27)(28,29)/F:5,9,12,13,15,16,14,10,17,11,7,18,8,1,6,19,2,21,20,3,4,22,23,28,25,29,26,24,27,30/E:(28,29)/CRV:23.5/rA:68cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s7;s8;s9;s10s12;s11;s14;s15;s16;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;-5,8.6603,0;1.0981,4.0981,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-4.5,7.7942,0;-5.5,-.866,0;-2.5,-.866,0;-4,6.9282,0;-4.5,-.866,0;-3.5,-.866,0;-3.5,6.0622,0;-3,5.1962,0;-2.5,4.3301,0;-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;0,-1.7321,0;-.5,-2.5981,0;-6,8.6603,0;1.5981,4.9641,0;1,-1.7321,0;-4.5,9.5263,0;.0981,4.0981,0;-.134,2.2321,0;.5,0,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.933,4.0801,0;-2.067,4.5801,0;-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;-4.75,9.9593,0;-.1519,4.5311,0;
Duplicates	ChEBI184798_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184798_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184798_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184798_s0_p0_t0.sdf