CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03692_p0 (3977)

Formula C₁₉H₃₉NO₅S

MW 393.58

InChIKey NKAIXQDVYXAWPS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 6.0071

PSA 115.07

MR 107.975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.65245

PM7_Total_Energy_ev -4701.8918

PM7_Electronic_Energy_ev -34957.73045

PM7_Dipole_Debye 3.97998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.561

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 484.98

PM7_COSMO_Volue_cubic_ang 523.57

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 10.561

PM7_Energy_Gap_ev 10.829

PM7_Global_Hardness_ev 5.4145

PM7_Global_Softness_ev 0.1846892603195124

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.353625

PM7_Electrophilicity_ev 2.445882560716594

OPENEYE_Name (2~{S})-2-amino-3-hexadecylsulfonyloxy-propanoic acid

SMILES C(=O)(C(COS(=O)(=O)CCCCCCCCCCCCCCCC)N)O

Canonical_SMILES CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H](C(=O)O)N

InChI 1/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1,20,21,24,22,23,25,26/E:(21,22)(23,24)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1,20,24,21,22,23,25,26/E:(23,24)/CRV:26.6/rA:65cCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;;s16;s1s17;s19;d1;;;s1;s17;s18d22d23s25;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;s20;s20;s24;/rC:;15.9545,-10.366,0;15.0885,-9.866,0;14.2224,-9.366,0;13.3564,-8.866,0;12.4904,-8.366,0;11.6244,-7.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;2.5981,-1.5,0;-.5,.866,0;1.2321,-1.866,0;2.0981,-2.366,0;15.7045,-10.799,0;16.2045,-9.933,0;16.3875,-10.616,0;15.3385,-9.433,0;14.8385,-10.299,0;14.4724,-8.933,0;13.9724,-9.799,0;13.1064,-9.299,0;13.6064,-8.433,0;12.2404,-8.799,0;12.7404,-7.933,0;11.3744,-8.299,0;11.8744,-7.433,0;10.5083,-7.799,0;11.0083,-6.933,0;9.6423,-7.299,0;10.1423,-6.433,0;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB03692_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03692_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03692_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03692_p0.sdf

Formula	C₁₉H₃₉NO₅S
MW	393.58
InChIKey	NKAIXQDVYXAWPS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	6.0071
PSA	115.07
MR	107.975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.65245
PM7_Total_Energy_ev	-4701.8918
PM7_Electronic_Energy_ev	-34957.73045
PM7_Dipole_Debye	3.97998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.561
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	484.98
PM7_COSMO_Volue_cubic_ang	523.57
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	10.561
PM7_Energy_Gap_ev	10.829
PM7_Global_Hardness_ev	5.4145
PM7_Global_Softness_ev	0.1846892603195124
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.353625
PM7_Electrophilicity_ev	2.445882560716594
OPENEYE_Name	(2~{S})-2-amino-3-hexadecylsulfonyloxy-propanoic acid
SMILES	C(=O)(C(COS(=O)(=O)CCCCCCCCCCCCCCCC)N)O
Canonical_SMILES	CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H](C(=O)O)N
InChI	1/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1,20,21,24,22,23,25,26/E:(21,22)(23,24)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1,20,24,21,22,23,25,26/E:(23,24)/CRV:26.6/rA:65cCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;;s16;s1s17;s19;d1;;;s1;s17;s18d22d23s25;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;s20;s20;s24;/rC:;15.9545,-10.366,0;15.0885,-9.866,0;14.2224,-9.366,0;13.3564,-8.866,0;12.4904,-8.366,0;11.6244,-7.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;2.5981,-1.5,0;-.5,.866,0;1.2321,-1.866,0;2.0981,-2.366,0;15.7045,-10.799,0;16.2045,-9.933,0;16.3875,-10.616,0;15.3385,-9.433,0;14.8385,-10.299,0;14.4724,-8.933,0;13.9724,-9.799,0;13.1064,-9.299,0;13.6064,-8.433,0;12.2404,-8.799,0;12.7404,-7.933,0;11.3744,-8.299,0;11.8744,-7.433,0;10.5083,-7.799,0;11.0083,-6.933,0;9.6423,-7.299,0;10.1423,-6.433,0;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB03692_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03692_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03692_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03692_p0.sdf