CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08342_p0 (7929)

Formula C₁₉H₃₇NO₃S

MW 359.57

InChIKey FRAMWPHPFIXRCP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 5.8397

PSA 105.69

MR 105.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.06896

PM7_Total_Energy_ev -4084.41747

PM7_Electronic_Energy_ev -29229.53361

PM7_Dipole_Debye 1.69072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 463.84

PM7_COSMO_Volue_cubic_ang 489.43

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 3.245680823117338

OPENEYE_Name (2~{R})-2-amino-3-hexadecanoylsulfanyl-propanoic acid

SMILES C(=O)(C(CSC(=O)CCCCCCCCCCCCCCC)N)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N

InChI 1/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,2,1,20,22,21,23,24/E:(22,23)/F:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,2,1,20,22,23,21,24/rA:61cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s1s18;s19;d1;d2;s1;s2s18;s3;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;s23;/rC:;1.2321,-2.866,0;14.2224,-10.366,0;2.0981,-3.366,0;13.3564,-9.866,0;2.9641,-3.866,0;12.4904,-9.366,0;3.8301,-4.366,0;11.6244,-8.866,0;4.6962,-4.866,0;10.7583,-8.366,0;5.5622,-5.366,0;9.8923,-7.866,0;6.4282,-5.866,0;9.0263,-7.366,0;7.2942,-6.366,0;8.1603,-6.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;.366,-3.366,0;-.5,.866,0;1.2321,-1.866,0;13.9724,-10.799,0;14.4724,-9.933,0;14.6554,-10.616,0;1.8481,-3.799,0;2.3481,-2.933,0;13.6064,-9.433,0;13.1064,-10.299,0;2.7141,-4.299,0;3.2141,-3.433,0;12.7404,-8.933,0;12.2404,-9.799,0;3.5801,-4.799,0;4.0801,-3.933,0;11.8744,-8.433,0;11.3744,-9.299,0;4.4462,-5.299,0;4.9462,-4.433,0;11.0083,-7.933,0;10.5083,-8.799,0;5.3122,-5.799,0;5.8122,-4.933,0;10.1423,-7.433,0;9.6423,-8.299,0;6.1782,-6.299,0;6.6782,-5.433,0;9.2763,-6.933,0;8.7763,-7.799,0;7.0442,-6.799,0;7.5442,-5.933,0;8.4103,-6.433,0;7.9103,-7.299,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB08342_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p0.sdf

Formula	C₁₉H₃₇NO₃S
MW	359.57
InChIKey	FRAMWPHPFIXRCP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	5.8397
PSA	105.69
MR	105.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.06896
PM7_Total_Energy_ev	-4084.41747
PM7_Electronic_Energy_ev	-29229.53361
PM7_Dipole_Debye	1.69072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	463.84
PM7_COSMO_Volue_cubic_ang	489.43
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	3.245680823117338
OPENEYE_Name	(2~{R})-2-amino-3-hexadecanoylsulfanyl-propanoic acid
SMILES	C(=O)(C(CSC(=O)CCCCCCCCCCCCCCC)N)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N
InChI	1/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,2,1,20,22,21,23,24/E:(22,23)/F:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,2,1,20,22,23,21,24/rA:61cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s1s18;s19;d1;d2;s1;s2s18;s3;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;s23;/rC:;1.2321,-2.866,0;14.2224,-10.366,0;2.0981,-3.366,0;13.3564,-9.866,0;2.9641,-3.866,0;12.4904,-9.366,0;3.8301,-4.366,0;11.6244,-8.866,0;4.6962,-4.866,0;10.7583,-8.366,0;5.5622,-5.366,0;9.8923,-7.866,0;6.4282,-5.866,0;9.0263,-7.366,0;7.2942,-6.366,0;8.1603,-6.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;.366,-3.366,0;-.5,.866,0;1.2321,-1.866,0;13.9724,-10.799,0;14.4724,-9.933,0;14.6554,-10.616,0;1.8481,-3.799,0;2.3481,-2.933,0;13.6064,-9.433,0;13.1064,-10.299,0;2.7141,-4.299,0;3.2141,-3.433,0;12.7404,-8.933,0;12.2404,-9.799,0;3.5801,-4.799,0;4.0801,-3.933,0;11.8744,-8.433,0;11.3744,-9.299,0;4.4462,-5.299,0;4.9462,-4.433,0;11.0083,-7.933,0;10.5083,-8.799,0;5.3122,-5.799,0;5.8122,-4.933,0;10.1423,-7.433,0;9.6423,-8.299,0;6.1782,-6.299,0;6.6782,-5.433,0;9.2763,-6.933,0;8.7763,-7.799,0;7.0442,-6.799,0;7.5442,-5.933,0;8.4103,-6.433,0;7.9103,-7.299,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB08342_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p0.sdf