CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08342_p7 (7930)

Formula C₁₉H₃₇NO₃S

MW 359.57

InChIKey FRAMWPHPFIXRCP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 61

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.4226

PSA 107.31

MR 106.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.75668

PM7_Total_Energy_ev -4083.23153

PM7_Electronic_Energy_ev -29361.16473

PM7_Dipole_Debye 9.45134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 462.56

PM7_COSMO_Volue_cubic_ang 486.14

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.482

PM7_Electronigativity_ev 5.482

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.7453045862412764

OPENEYE_Name (2~{R})-2-azaniumyl-3-hexadecanoylsulfanyl-propanoate

SMILES C(=O)(C(CSC(=O)CCCCCCCCCCCCCCC)[NH3+])[O-]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)[NH3+]

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/h20H

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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCN+OOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;2.0981,-1.366,0;15.0885,-8.866,0;2.9641,-1.866,0;14.2224,-8.366,0;3.8301,-2.366,0;13.3564,-7.866,0;4.6962,-2.866,0;12.4904,-7.366,0;5.5622,-3.366,0;11.6244,-6.866,0;6.4282,-3.866,0;10.7583,-6.366,0;7.2942,-4.366,0;9.8923,-5.866,0;8.1603,-4.866,0;9.0263,-5.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;15.3385,-8.433,0;14.8385,-9.299,0;15.5215,-9.116,0;3.2141,-1.433,0;2.7141,-2.299,0;13.9724,-8.799,0;14.4724,-7.933,0;4.0801,-1.933,0;3.5801,-2.799,0;13.1064,-8.299,0;13.6064,-7.433,0;4.9462,-2.433,0;4.4462,-3.299,0;12.2404,-7.799,0;12.7404,-6.933,0;5.8122,-2.933,0;5.3122,-3.799,0;11.3744,-7.299,0;11.8744,-6.433,0;6.6782,-3.433,0;6.1782,-4.299,0;10.5083,-6.799,0;11.0083,-5.933,0;7.5442,-3.933,0;7.0442,-4.799,0;9.6423,-6.299,0;10.1423,-5.433,0;8.4103,-4.433,0;7.9103,-5.299,0;8.7763,-5.799,0;9.2763,-4.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB08342_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p7.sdf

Formula	C₁₉H₃₇NO₃S
MW	359.57
InChIKey	FRAMWPHPFIXRCP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	61
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.4226
PSA	107.31
MR	106.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.75668
PM7_Total_Energy_ev	-4083.23153
PM7_Electronic_Energy_ev	-29361.16473
PM7_Dipole_Debye	9.45134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	462.56
PM7_COSMO_Volue_cubic_ang	486.14
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.482
PM7_Electronigativity_ev	5.482
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.7453045862412764
OPENEYE_Name	(2~{R})-2-azaniumyl-3-hexadecanoylsulfanyl-propanoate
SMILES	C(=O)(C(CSC(=O)CCCCCCCCCCCCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)[NH3+]
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/h20H
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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCN+OOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;2.0981,-1.366,0;15.0885,-8.866,0;2.9641,-1.866,0;14.2224,-8.366,0;3.8301,-2.366,0;13.3564,-7.866,0;4.6962,-2.866,0;12.4904,-7.366,0;5.5622,-3.366,0;11.6244,-6.866,0;6.4282,-3.866,0;10.7583,-6.366,0;7.2942,-4.366,0;9.8923,-5.866,0;8.1603,-4.866,0;9.0263,-5.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;15.3385,-8.433,0;14.8385,-9.299,0;15.5215,-9.116,0;3.2141,-1.433,0;2.7141,-2.299,0;13.9724,-8.799,0;14.4724,-7.933,0;4.0801,-1.933,0;3.5801,-2.799,0;13.1064,-8.299,0;13.6064,-7.433,0;4.9462,-2.433,0;4.4462,-3.299,0;12.2404,-7.799,0;12.7404,-6.933,0;5.8122,-2.933,0;5.3122,-3.799,0;11.3744,-7.299,0;11.8744,-6.433,0;6.6782,-3.433,0;6.1782,-4.299,0;10.5083,-6.799,0;11.0083,-5.933,0;7.5442,-3.933,0;7.0442,-4.799,0;9.6423,-6.299,0;10.1423,-5.433,0;8.4103,-4.433,0;7.9103,-5.299,0;8.7763,-5.799,0;9.2763,-4.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB08342_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08342_p7.sdf