CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02943_p7 (3222)

Formula C₁₇H₂₅N₃O₅S

MW 383.46

InChIKey OMOPDEZZBQHMGS-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.4179

PSA 157.67

MR 100.494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.63379

PM7_Total_Energy_ev -4635.23894

PM7_Electronic_Energy_ev -36758.54201

PM7_Dipole_Debye 48.67847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.042

PM7_LUMO_Energy_ev -2.551

PM7_COSMO_Area_square_ang 380.43

PM7_COSMO_Volue_cubic_ang 467.72

PM7_Electron_Affinity_ev 2.551

PM7_Ionization_Energy_ev 7.042

PM7_Energy_Gap_ev 4.491

PM7_Global_Hardness_ev 2.2455

PM7_Global_Softness_ev 0.44533511467379205

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.561375

PM7_Electrophilicity_ev 5.122781618793142

OPENEYE_Name 2-[[(2~{R})-2-(4-azaniumylbutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]acetate

SMILES c1cc(ccc1CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC[NH3+])OC

Canonical_SMILES COc1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCC[NH3+]

InChI 1/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/f/h18-20H

InChI_3D 1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/p+1/t14-/m0/s1

AuxInfo 1/1/N:10,14,12,1,2,3,4,15,13,11,16,5,6,17,7,9,8,18,19,20,21,23,24,22,25,26/E:(4,5)(6,7)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCN+NNOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;s14;;s8s16;s15;s8s13;s7s17;d7;d8;d9;s9;s6s10;s11s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.134,0;0,-5,0;.866,-7.5,0;-.866,3.5104,0;0,-1,0;-2.5,-3.134,0;.866,-6.5,0;-3.5,-3.134,0;-4.5,-3.134,0;0,-3,0;0,-4,0;-5.5,-3.134,0;.866,-5.5,0;-1,-4,0;-1,-2.2679,0;-.866,-5.5,0;0,-8,0;1.7321,-8,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-2.5,-2.634,0;-2.5,-3.634,0;.366,-6.5,0;1.366,-6.5,0;-3.5,-2.634,0;-3.5,-3.634,0;-4.5,-2.634,0;-4.5,-3.634,0;-.5,-3,0;.5,-3,0;.5,-4,0;-5.5,-2.634,0;-5.5,-3.634,0;1.299,-5.25,0;-1.25,-4.433,0;-6,-3.134,0;

Duplicates DB02943_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p7.sdf

Formula	C₁₇H₂₅N₃O₅S
MW	383.46
InChIKey	OMOPDEZZBQHMGS-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.4179
PSA	157.67
MR	100.494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.63379
PM7_Total_Energy_ev	-4635.23894
PM7_Electronic_Energy_ev	-36758.54201
PM7_Dipole_Debye	48.67847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.042
PM7_LUMO_Energy_ev	-2.551
PM7_COSMO_Area_square_ang	380.43
PM7_COSMO_Volue_cubic_ang	467.72
PM7_Electron_Affinity_ev	2.551
PM7_Ionization_Energy_ev	7.042
PM7_Energy_Gap_ev	4.491
PM7_Global_Hardness_ev	2.2455
PM7_Global_Softness_ev	0.44533511467379205
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.561375
PM7_Electrophilicity_ev	5.122781618793142
OPENEYE_Name	2-[[(2~{R})-2-(4-azaniumylbutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]acetate
SMILES	c1cc(ccc1CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC[NH3+])OC
Canonical_SMILES	COc1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCC[NH3+]
InChI	1/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/f/h18-20H
InChI_3D	1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/p+1/t14-/m0/s1
AuxInfo	1/1/N:10,14,12,1,2,3,4,15,13,11,16,5,6,17,7,9,8,18,19,20,21,23,24,22,25,26/E:(4,5)(6,7)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCN+NNOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;s14;;s8s16;s15;s8s13;s7s17;d7;d8;d9;s9;s6s10;s11s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.134,0;0,-5,0;.866,-7.5,0;-.866,3.5104,0;0,-1,0;-2.5,-3.134,0;.866,-6.5,0;-3.5,-3.134,0;-4.5,-3.134,0;0,-3,0;0,-4,0;-5.5,-3.134,0;.866,-5.5,0;-1,-4,0;-1,-2.2679,0;-.866,-5.5,0;0,-8,0;1.7321,-8,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-2.5,-2.634,0;-2.5,-3.634,0;.366,-6.5,0;1.366,-6.5,0;-3.5,-2.634,0;-3.5,-3.634,0;-4.5,-2.634,0;-4.5,-3.634,0;-.5,-3,0;.5,-3,0;.5,-4,0;-5.5,-2.634,0;-5.5,-3.634,0;1.299,-5.25,0;-1.25,-4.433,0;-6,-3.134,0;
Duplicates	DB02943_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02943_p7.sdf