CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187584 (101995)

Formula C₂₃H₄₇NO₄S

MW 433.69

InChIKey ZTYNBCVHACPQBG-PWIKPTQSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 24

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.4

logP 7.8939

PSA 91.85

MR 126.212

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.77249

PM7_Total_Energy_ev -5007.04127

PM7_Electronic_Energy_ev -38676.00819

PM7_Dipole_Debye 1.65991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.094

PM7_LUMO_Energy_ev 0.483

PM7_COSMO_Area_square_ang 558.69

PM7_COSMO_Volue_cubic_ang 597.42

PM7_Electron_Affinity_ev -0.483

PM7_Ionization_Energy_ev 10.094

PM7_Energy_Gap_ev 10.577

PM7_Global_Hardness_ev 5.2885

PM7_Global_Softness_ev 0.18908953389429894

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.322125

PM7_Electrophilicity_ev 2.1833062541363337

OPENEYE_Name 2-(henicosanoylamino)ethanesulfonic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCC)NCCS(=O)(=O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI 1/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28)/f/h24,26H

InChI_3D 1S/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,1,24,25,26,27,28,29/E:(26,27,28)/F:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,1,24,25,28,26,27,29/E:(27,28)/CRV:29.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;s1s22;d1;;;;s23d26d27s28;s2;s2;s2;s3;s3;s4;s4;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;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:;14.5884,-10.7321,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;1,3.4641,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1,.866,0;1.25,4.7631,0;

Duplicates ChEBI187584

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187584.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187584.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187584.sdf

Formula	C₂₃H₄₇NO₄S
MW	433.69
InChIKey	ZTYNBCVHACPQBG-PWIKPTQSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	24
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.4
logP	7.8939
PSA	91.85
MR	126.212
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.77249
PM7_Total_Energy_ev	-5007.04127
PM7_Electronic_Energy_ev	-38676.00819
PM7_Dipole_Debye	1.65991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.094
PM7_LUMO_Energy_ev	0.483
PM7_COSMO_Area_square_ang	558.69
PM7_COSMO_Volue_cubic_ang	597.42
PM7_Electron_Affinity_ev	-0.483
PM7_Ionization_Energy_ev	10.094
PM7_Energy_Gap_ev	10.577
PM7_Global_Hardness_ev	5.2885
PM7_Global_Softness_ev	0.18908953389429894
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.322125
PM7_Electrophilicity_ev	2.1833062541363337
OPENEYE_Name	2-(henicosanoylamino)ethanesulfonic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC)NCCS(=O)(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI	1/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28)/f/h24,26H
InChI_3D	1S/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,1,24,25,26,27,28,29/E:(26,27,28)/F:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,1,24,25,28,26,27,29/E:(27,28)/CRV:29.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;s1s22;d1;;;;s23d26d27s28;s2;s2;s2;s3;s3;s4;s4;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;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:;14.5884,-10.7321,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;0,1.7321,0;.5,2.5981,0;-.5,.866,0;1,0,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;1,3.4641,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1,.866,0;1.25,4.7631,0;
Duplicates	ChEBI187584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187584.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187584.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187584.sdf