CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04108_p7 (4408)

Formula C₁₉H₂₇N₂O₂S

MW 347.49

InChIKey AIIOXZPEXXZCML-JHASZTPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.5225

PSA 102.27

MR 103.09

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.84597

PM7_Total_Energy_ev -3832.09799

PM7_Electronic_Energy_ev -32439.83044

PM7_Dipole_Debye 11.54573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.136

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 360.41

PM7_COSMO_Volue_cubic_ang 441.24

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 11.136

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -7.43

PM7_Electronigativity_ev 7.43

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 7.448043712898003

OPENEYE_Name [(1~{S},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-[[(1~{S})-1-(1-naphthyl)ethyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)C(C(CCSCC)[NH3+])O

Canonical_SMILES CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)[NH3+]

InChI 1/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/p+1/fC19H27N2O2S/h20-21H/q+1

InChI_3D 1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/p+1/t13-,17-,18-/m0/s1

AuxInfo 1/1/N:12,13,15,1,2,3,4,6,5,7,14,16,17,8,10,9,19,18,11,20,21,23,22,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s12;s14;s10s13;s11;s14s18;s19;s11s17;d11;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s23;s20;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.0962,3.3824,0;11.0962,3.4011,0;2.5959,3.5124,0;7.0962,3.3904,0;10.0962,3.3985,0;8.0962,3.3931,0;2.5985,2.5124,0;5.0962,3.3851,0;6.0962,3.3878,0;6.0989,2.3878,0;3.5985,2.5151,0;3.5939,4.2471,0;5.0935,4.3851,0;9.0962,3.3958,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;11.0948,3.9011,0;11.0975,2.9011,0;11.5962,3.4025,0;3.0959,3.5137,0;2.0959,3.5111,0;2.5945,4.0124,0;7.0975,2.8904,0;7.0949,3.8904,0;10.0975,2.8985,0;10.0948,3.8985,0;8.0949,3.8931,0;8.0975,2.8931,0;2.0985,2.5111,0;5.0975,2.8851,0;6.0949,3.8878,0;6.5989,2.3891,0;5.5989,2.3864,0;3.8497,2.0827,0;4.6599,4.6339,0;6.1002,1.8878,0;

Duplicates DB04108_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p7.sdf

Formula	C₁₉H₂₇N₂O₂S
MW	347.49
InChIKey	AIIOXZPEXXZCML-JHASZTPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.5225
PSA	102.27
MR	103.09
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.84597
PM7_Total_Energy_ev	-3832.09799
PM7_Electronic_Energy_ev	-32439.83044
PM7_Dipole_Debye	11.54573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.136
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	360.41
PM7_COSMO_Volue_cubic_ang	441.24
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	11.136
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-7.43
PM7_Electronigativity_ev	7.43
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	7.448043712898003
OPENEYE_Name	[(1~{S},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-[[(1~{S})-1-(1-naphthyl)ethyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)C(C(CCSCC)[NH3+])O
Canonical_SMILES	CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)[NH3+]
InChI	1/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/p+1/fC19H27N2O2S/h20-21H/q+1
InChI_3D	1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/p+1/t13-,17-,18-/m0/s1
AuxInfo	1/1/N:12,13,15,1,2,3,4,6,5,7,14,16,17,8,10,9,19,18,11,20,21,23,22,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s12;s14;s10s13;s11;s14s18;s19;s11s17;d11;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s23;s20;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.0962,3.3824,0;11.0962,3.4011,0;2.5959,3.5124,0;7.0962,3.3904,0;10.0962,3.3985,0;8.0962,3.3931,0;2.5985,2.5124,0;5.0962,3.3851,0;6.0962,3.3878,0;6.0989,2.3878,0;3.5985,2.5151,0;3.5939,4.2471,0;5.0935,4.3851,0;9.0962,3.3958,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;11.0948,3.9011,0;11.0975,2.9011,0;11.5962,3.4025,0;3.0959,3.5137,0;2.0959,3.5111,0;2.5945,4.0124,0;7.0975,2.8904,0;7.0949,3.8904,0;10.0975,2.8985,0;10.0948,3.8985,0;8.0949,3.8931,0;8.0975,2.8931,0;2.0985,2.5111,0;5.0975,2.8851,0;6.0949,3.8878,0;6.5989,2.3891,0;5.5989,2.3864,0;3.8497,2.0827,0;4.6599,4.6339,0;6.1002,1.8878,0;
Duplicates	DB04108_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04108_p7.sdf